Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_toluene.com Output=isavuconazole_2113413_wB97XD_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31256.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= 31258. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 31-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=toluene) ---------------------------------------------------------------------- 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=13,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00591 SCF Done: E(RwB97XD) = -1754.30522425 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09634 -24.85773 -24.84607 -19.30724 -14.56480 Alpha occ. eigenvalues -- -14.50244 -14.47002 -14.46030 -14.45969 -10.41586 Alpha occ. eigenvalues -- -10.41079 -10.40026 -10.39231 -10.38457 -10.37733 Alpha occ. eigenvalues -- -10.36571 -10.36526 -10.36086 -10.35547 -10.35351 Alpha occ. eigenvalues -- -10.34860 -10.34585 -10.34168 -10.33945 -10.33212 Alpha occ. eigenvalues -- -10.33071 -10.32847 -10.32534 -10.32007 -10.29685 Alpha occ. eigenvalues -- -8.11498 -6.06418 -6.06037 -6.05728 -1.34301 Alpha occ. eigenvalues -- -1.33600 -1.21002 -1.17618 -1.09046 -1.02933 Alpha occ. eigenvalues -- -1.01504 -1.01301 -0.98487 -0.96684 -0.95355 Alpha occ. eigenvalues -- -0.91698 -0.91059 -0.87042 -0.86759 -0.86048 Alpha occ. eigenvalues -- -0.85359 -0.82233 -0.76290 -0.74812 -0.74289 Alpha occ. eigenvalues -- -0.72598 -0.72301 -0.71729 -0.70856 -0.67988 Alpha occ. eigenvalues -- -0.66601 -0.65686 -0.65546 -0.64676 -0.63369 Alpha occ. eigenvalues -- -0.63095 -0.61388 -0.60551 -0.58956 -0.58512 Alpha occ. eigenvalues -- -0.57787 -0.56856 -0.56260 -0.55937 -0.55506 Alpha occ. eigenvalues -- -0.54520 -0.53844 -0.53407 -0.52880 -0.52823 Alpha occ. eigenvalues -- -0.52509 -0.51401 -0.50812 -0.49818 -0.49724 Alpha occ. eigenvalues -- -0.49313 -0.47759 -0.46869 -0.46773 -0.46035 Alpha occ. eigenvalues -- -0.45861 -0.45221 -0.44528 -0.44031 -0.41945 Alpha occ. eigenvalues -- -0.41901 -0.41219 -0.39006 -0.38322 -0.38165 Alpha occ. eigenvalues -- -0.37701 -0.36960 -0.36567 -0.35649 -0.35127 Alpha occ. eigenvalues -- -0.33065 -0.31084 -0.29463 Alpha virt. eigenvalues -- -0.03468 -0.00202 0.03249 0.05093 0.06148 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15340 1.17592 1.18851 1.18899 1.19226 Alpha virt. eigenvalues -- 1.21767 1.22715 1.23195 1.25068 1.26305 Alpha virt. eigenvalues -- 1.27174 1.27748 1.28650 1.28856 1.30316 Alpha virt. eigenvalues -- 1.31054 1.31578 1.32220 1.33281 1.35292 Alpha virt. eigenvalues -- 1.36661 1.37397 1.39247 1.39754 1.40111 Alpha virt. eigenvalues -- 1.41350 1.42605 1.42757 1.43177 1.44138 Alpha virt. eigenvalues -- 1.45168 1.45498 1.45894 1.46041 1.47598 Alpha virt. eigenvalues -- 1.47938 1.49120 1.49552 1.50223 1.50965 Alpha virt. eigenvalues -- 1.51406 1.52848 1.53520 1.55166 1.56176 Alpha virt. eigenvalues -- 1.56721 1.57816 1.59179 1.59524 1.60256 Alpha virt. eigenvalues -- 1.60501 1.60925 1.61680 1.62740 1.64370 Alpha virt. eigenvalues -- 1.66127 1.69257 1.70825 1.72813 1.73600 Alpha virt. eigenvalues -- 1.73692 1.74719 1.76421 1.79069 1.79842 Alpha virt. eigenvalues -- 1.80087 1.81388 1.83071 1.83713 1.85240 Alpha virt. eigenvalues -- 1.85916 1.86634 1.87995 1.88288 1.88552 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2.55007 Alpha virt. eigenvalues -- 2.55546 2.56390 2.57064 2.57651 2.57900 Alpha virt. eigenvalues -- 2.58528 2.61116 2.61461 2.61933 2.64195 Alpha virt. eigenvalues -- 2.64920 2.65752 2.66933 2.67280 2.67400 Alpha virt. eigenvalues -- 2.67826 2.68862 2.70047 2.70272 2.70794 Alpha virt. eigenvalues -- 2.71820 2.72171 2.73070 2.74835 2.75337 Alpha virt. eigenvalues -- 2.75623 2.76812 2.77960 2.78273 2.81423 Alpha virt. eigenvalues -- 2.82155 2.83822 2.85163 2.85839 2.87229 Alpha virt. eigenvalues -- 2.88631 2.91395 2.91548 2.92105 2.93806 Alpha virt. eigenvalues -- 2.94297 2.95347 2.97213 2.98240 3.00722 Alpha virt. eigenvalues -- 3.03022 3.04552 3.05374 3.10309 3.12045 Alpha virt. eigenvalues -- 3.13330 3.13409 3.14113 3.16857 3.18072 Alpha virt. eigenvalues -- 3.20342 3.23994 3.26279 3.27321 3.27869 Alpha virt. eigenvalues -- 3.33754 3.34689 3.35073 3.38210 3.44791 Alpha virt. eigenvalues -- 3.48095 3.49280 3.50824 3.53575 3.55606 Alpha virt. eigenvalues -- 3.57777 3.60370 3.60932 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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 -0.000232 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011257 -0.000063 0.000002 0.000000 -0.000015 -0.000046 23 C -0.069906 -0.018505 0.000119 0.000005 -0.000225 0.011296 24 C 0.346032 -0.046765 0.006079 0.000461 0.006265 -0.040061 25 C 4.798675 0.549790 -0.028870 -0.020662 -0.032607 0.504693 26 C 0.549790 4.946920 0.511773 -0.041952 -0.046698 -0.062730 27 C -0.028870 0.511773 4.847502 0.544211 -0.029957 -0.045797 28 C -0.020662 -0.041952 0.544211 4.889671 0.540537 -0.039925 29 C -0.032607 -0.046698 -0.029957 0.540537 4.871463 0.491978 30 C 0.504693 -0.062730 -0.045797 -0.039925 0.491978 4.972726 31 C 0.000898 0.004932 -0.038784 0.238690 -0.038743 0.004543 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 -0.004978 0.002398 0.000086 0.000000 0.000002 -0.000197 38 H -0.034016 0.374803 -0.030706 0.003066 0.000495 0.004260 39 H 0.002228 -0.026626 0.380497 -0.037155 0.003514 0.000515 40 H 0.002414 0.000478 0.003576 -0.038223 0.381247 -0.026534 41 H -0.037501 0.004083 0.000441 0.003132 -0.032375 0.379017 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 0.001348 -0.000001 0.003374 2 F -0.000000 -0.000000 -0.000000 -0.001106 0.000445 0.000000 3 F 0.000000 0.000000 0.001617 -0.000009 -0.000008 0.000640 4 O 0.000000 0.000006 0.000000 0.006985 0.000000 0.001391 5 H -0.000000 -0.000030 -0.000013 0.000249 -0.000000 -0.000101 6 N 0.000000 -0.038025 -0.027214 0.000000 0.000000 0.000000 7 N 0.000000 -0.046047 0.002472 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004537 -0.041258 0.000009 -0.000000 0.000097 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000002 -0.000315 10 N 0.907699 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405682 0.005310 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005669 0.395177 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000106 0.001268 0.000222 0.000000 -0.003994 14 C -0.000000 0.000000 -0.000038 -0.003134 -0.000007 -0.026365 15 C 0.000000 0.000000 0.000063 -0.036927 0.000119 -0.020771 16 C 0.000000 0.000000 -0.000001 0.373303 0.002723 0.002200 17 C 0.000000 -0.000000 -0.000000 -0.023355 -0.042877 0.000090 18 C -0.000000 -0.000000 0.000000 0.004614 0.369580 0.000044 19 C -0.000000 0.000000 -0.000000 0.000584 -0.024860 0.000091 20 C 0.000000 0.000000 -0.000018 0.003076 0.003174 -0.007314 21 C -0.000000 0.000000 0.000003 -0.000559 0.000122 0.387390 22 C 0.000000 0.000000 0.000000 0.000948 -0.000008 -0.018056 23 C -0.000000 -0.000000 -0.000000 -0.000073 0.000000 0.000015 24 C -0.000005 0.000000 0.000000 -0.000000 0.000000 0.000423 25 C 0.000898 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004932 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038784 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238690 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038743 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004543 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.670987 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.494776 -0.000085 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000085 0.467717 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.501387 -0.000085 -0.000104 35 H -0.000000 -0.000000 -0.000000 -0.000085 0.520820 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000104 -0.000002 0.479679 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000190 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004158 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004334 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000168 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001136 -0.000011 0.000000 0.001377 43 H -0.000000 -0.000001 -0.000015 -0.000008 -0.000000 0.000587 37 38 39 40 41 42 1 S -0.026946 -0.000007 -0.000000 -0.000000 0.000101 -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 0.009276 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002709 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000057 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 0.003375 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034427 9 N 0.004002 0.000019 0.000001 -0.000004 0.015902 -0.000003 10 N 0.000000 -0.000000 0.000536 0.000513 -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 -0.002140 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.383040 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026434 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000968 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000193 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000099 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000534 21 C -0.000062 0.000000 0.000000 -0.000000 -0.000029 0.000827 22 C 0.002043 -0.000003 -0.000000 0.000000 -0.000289 0.000236 23 C 0.363058 0.004397 0.000003 0.000001 0.000585 -0.000000 24 C -0.004997 -0.009403 -0.000151 -0.000147 -0.009844 0.000000 25 C -0.004978 -0.034016 0.002228 0.002414 -0.037501 0.000000 26 C 0.002398 0.374803 -0.026626 0.000478 0.004083 -0.000000 27 C 0.000086 -0.030706 0.380497 0.003576 0.000441 -0.000000 28 C 0.000000 0.003066 -0.037155 -0.038223 0.003132 0.000000 29 C 0.000002 0.000495 0.003514 0.381247 -0.032375 -0.000000 30 C -0.000197 0.004260 0.000515 -0.026534 0.379017 -0.000000 31 C 0.000000 -0.000190 -0.004158 -0.004334 -0.000168 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001136 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 0.001377 37 H 0.474047 0.001941 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001941 0.545648 -0.003805 0.000013 -0.000123 0.000000 39 H -0.000001 -0.003805 0.518051 -0.000123 0.000013 0.000000 40 H 0.000000 0.000013 -0.000123 0.518075 -0.003667 0.000000 41 H -0.000008 -0.000123 0.000013 -0.003667 0.518282 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.504308 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019865 43 1 S 0.000055 2 F -0.000000 3 F 0.000277 4 O 0.000237 5 H 0.000067 6 N -0.000133 7 N 0.000198 8 N -0.041511 9 N -0.000003 10 N 0.000000 11 C 0.000121 12 C 0.000975 13 C 0.387768 14 C -0.041440 15 C 0.005194 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000070 21 C -0.003861 22 C -0.000065 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000015 34 H -0.000008 35 H -0.000000 36 H 0.000587 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019865 43 H 0.517056 Mulliken charges: 1 1 S 0.322975 2 F -0.294470 3 F -0.288540 4 O -0.572192 5 H 0.364583 6 N -0.492800 7 N -0.332918 8 N -0.265586 9 N -0.486435 10 N -0.493335 11 C 0.212463 12 C 0.272620 13 C -0.109462 14 C 0.312858 15 C -0.132666 16 C -0.148702 17 C 0.337716 18 C -0.174812 19 C -0.125881 20 C 0.341007 21 C -0.167451 22 C 0.095925 23 C -0.391700 24 C 0.260817 25 C 0.070896 26 C -0.156531 27 C -0.120184 28 C 0.052215 29 C -0.115737 30 C -0.145503 31 C 0.258634 32 H 0.173618 33 H 0.193879 34 H 0.172615 35 H 0.170867 36 H 0.199583 37 H 0.189614 38 H 0.143612 39 H 0.166663 40 H 0.166714 41 H 0.162384 42 H 0.178280 43 H 0.194369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322975 2 F -0.294470 3 F -0.288540 4 O -0.207609 6 N -0.492800 7 N -0.332918 8 N -0.265586 9 N -0.486435 10 N -0.493335 11 C 0.386081 12 C 0.466499 13 C 0.263187 14 C 0.312858 15 C -0.132666 16 C 0.023913 17 C 0.337716 18 C -0.003945 19 C -0.125881 20 C 0.341007 21 C 0.032132 22 C 0.095925 23 C -0.202086 24 C 0.260817 25 C 0.070896 26 C -0.012919 27 C 0.046479 28 C 0.052215 29 C 0.050977 30 C 0.016881 31 C 0.258634 Electronic spatial extent (au): = 99991.5083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0646 Y= -4.3565 Z= -2.9255 Tot= 6.0770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.0770 YY= -237.9823 ZZ= -289.6310 XY= 24.3753 XZ= 30.0940 YZ= -66.9281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 70.4864 YY= -9.4189 ZZ= -61.0676 XY= 24.3753 XZ= 30.0940 YZ= -66.9281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -954.2312 YYY= -4691.1962 ZZZ= -6100.8981 XYY= -174.2452 XXY= -1179.4607 XXZ= -1084.5378 XZZ= -131.9199 YZZ= -2848.5288 YYZ= -2037.3057 XYZ= 279.6191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.9616 YYYY= -70032.7994 ZZZZ= -113044.6726 XXXY= -6767.7826 XXXZ= -3838.2391 YYYX= -6538.2404 YYYZ= -36608.6232 ZZZX= -2209.1430 ZZZY= -56509.2295 XXYY= -10530.7236 XXZZ= -12199.4848 YYZZ= -38025.2715 XXYZ= -8197.7262 YYXZ= 882.1383 ZZXY= -216.8865 N-N= 2.860738505755D+03 E-N=-9.827656777575D+03 KE= 1.741410058624D+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 -0.000267377 0.000580658 0.000653652 2 9 -0.001241202 -0.000452431 -0.000404433 3 9 -0.001097160 0.000241398 0.000461394 4 8 0.000101816 -0.000180051 -0.003165759 5 1 -0.000579174 0.000737613 0.002771111 6 7 -0.000295406 -0.000436691 -0.000805273 7 7 0.000454399 0.000682805 -0.000393511 8 7 -0.000154851 0.000278169 -0.001469456 9 7 0.000084606 0.000667506 0.000161291 10 7 -0.000160247 0.000244882 0.000549156 11 6 -0.001136774 -0.002216115 -0.001134726 12 6 0.000532781 0.001626084 0.003054101 13 6 0.000913192 0.000698376 0.000887443 14 6 0.001118200 -0.001021783 0.000692609 15 6 -0.000953229 0.000558066 -0.000834140 16 6 0.000266440 0.000007780 0.000140543 17 6 0.001518398 0.000913268 0.000607322 18 6 -0.001372687 -0.001044045 0.000520906 19 6 0.000495831 0.002297685 -0.000273180 20 6 0.001034025 -0.002275216 -0.000236931 21 6 0.000912868 0.000165166 0.000068683 22 6 0.000347248 0.000019316 -0.001213350 23 6 -0.000582427 -0.000728148 0.000688235 24 6 -0.000085195 -0.000564336 -0.000271689 25 6 -0.000097342 0.000140324 0.000135490 26 6 -0.000190107 -0.001070673 0.000116006 27 6 -0.000439950 -0.000704088 0.000778412 28 6 0.000167087 -0.000237333 -0.000586842 29 6 0.000231695 0.001395287 0.000200976 30 6 0.000107042 0.000364669 -0.000055761 31 6 0.000284307 -0.000363460 -0.000930979 32 1 0.000009672 0.000052116 0.000283665 33 1 0.000051509 -0.000503641 0.000222766 34 1 0.000215804 0.000176000 0.000103429 35 1 0.000170145 -0.000101793 -0.000424576 36 1 -0.000076079 -0.000409233 -0.000410052 37 1 0.000305476 0.000167905 -0.000265928 38 1 -0.000032021 0.000551866 0.000202849 39 1 0.000189591 0.000016955 -0.000506066 40 1 0.000044744 -0.000371154 -0.000326565 41 1 -0.000223182 0.000025314 0.000468611 42 1 -0.000127089 -0.000532345 0.000073881 43 1 -0.000445379 0.000603328 -0.000133312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165759 RMS 0.000819926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924945 RMS 0.000466495 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=-1.91972956D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01311292 RMS(Int)= 0.00004957 Iteration 2 RMS(Cart)= 0.00008469 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00002 0.00000 -0.00010 -0.00010 3.29420 R2 3.24247 -0.00036 0.00000 -0.00120 -0.00120 3.24127 R3 2.53065 0.00138 0.00000 0.00240 0.00240 2.53306 R4 2.55497 -0.00111 0.00000 -0.00203 -0.00203 2.55295 R5 1.85347 -0.00292 0.00000 -0.00571 -0.00571 1.84777 R6 2.60489 -0.00033 0.00000 -0.00066 -0.00066 2.60423 R7 2.55715 0.00104 0.00000 0.00217 0.00217 2.55932 R8 2.49298 0.00228 0.00000 0.00382 0.00382 2.49680 R9 2.56096 0.00049 0.00000 0.00064 0.00064 2.56160 R10 2.49712 -0.00036 0.00000 -0.00060 -0.00060 2.49652 R11 2.53803 -0.00143 0.00000 -0.00267 -0.00267 2.53536 R12 2.74362 0.00027 0.00000 0.00070 0.00070 2.74432 R13 2.45741 0.00067 0.00000 0.00105 0.00105 2.45847 R14 2.60032 0.00096 0.00000 0.00201 0.00201 2.60233 R15 2.19078 0.00062 0.00000 0.00049 0.00049 2.19127 R16 2.04202 -0.00024 0.00000 -0.00066 -0.00066 2.04136 R17 2.04113 -0.00037 0.00000 -0.00102 -0.00102 2.04011 R18 2.86871 -0.00034 0.00000 -0.00112 -0.00112 2.86759 R19 2.05533 -0.00051 0.00000 -0.00145 -0.00145 2.05388 R20 2.06804 -0.00074 0.00000 -0.00215 -0.00215 2.06589 R21 2.94582 0.00073 0.00000 0.00270 0.00270 2.94852 R22 2.78604 -0.00048 0.00000 -0.00201 -0.00202 2.78403 R23 2.80845 -0.00065 0.00000 -0.00215 -0.00215 2.80630 R24 2.78914 -0.00052 0.00000 -0.00154 -0.00154 2.78761 R25 2.98343 0.00002 0.00000 0.00095 0.00096 2.98439 R26 2.54307 -0.00006 0.00000 -0.00022 -0.00022 2.54285 R27 2.04552 -0.00021 0.00000 -0.00059 -0.00059 2.04492 R28 2.74978 -0.00047 0.00000 -0.00123 -0.00123 2.74855 R29 2.53792 0.00113 0.00000 0.00216 0.00216 2.54008 R30 2.05689 -0.00033 0.00000 -0.00095 -0.00095 2.05595 R31 2.51148 0.00138 0.00000 0.00243 0.00243 2.51391 R32 2.79130 -0.00004 0.00000 -0.00012 -0.00012 2.79118 R33 2.05212 -0.00050 0.00000 -0.00141 -0.00141 2.05072 R34 2.58369 -0.00012 0.00000 -0.00025 -0.00025 2.58344 R35 2.04219 -0.00040 0.00000 -0.00111 -0.00111 2.04108 R36 2.78839 0.00007 0.00000 0.00019 0.00019 2.78858 R37 2.64494 0.00043 0.00000 0.00094 0.00094 2.64587 R38 2.64437 0.00052 0.00000 0.00113 0.00113 2.64551 R39 2.61859 -0.00039 0.00000 -0.00080 -0.00080 2.61779 R40 2.05106 -0.00057 0.00000 -0.00161 -0.00161 2.04946 R41 2.64375 0.00045 0.00000 0.00099 0.00099 2.64474 R42 2.04986 -0.00044 0.00000 -0.00125 -0.00125 2.04860 R43 2.64298 0.00028 0.00000 0.00061 0.00061 2.64359 R44 2.71379 -0.00042 0.00000 -0.00104 -0.00104 2.71276 R45 2.61963 -0.00043 0.00000 -0.00089 -0.00089 2.61874 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00041 0.00000 -0.00115 -0.00115 2.04721 A1 1.55079 0.00085 0.00000 0.00302 0.00302 1.55381 A2 1.86633 -0.00009 0.00000 -0.00055 -0.00055 1.86578 A3 1.79181 0.00070 0.00000 0.00435 0.00435 1.79616 A4 1.79084 0.00100 0.00000 0.00334 0.00334 1.79419 A5 1.90687 0.00055 0.00000 0.00156 0.00156 1.90843 A6 2.09400 -0.00016 0.00000 -0.00034 -0.00034 2.09366 A7 2.28212 -0.00038 0.00000 -0.00122 -0.00122 2.28090 A8 1.95122 -0.00020 0.00000 -0.00026 -0.00027 1.95095 A9 2.00509 -0.00136 0.00000 -0.00553 -0.00553 1.99956 A10 2.15507 0.00085 0.00000 0.00380 0.00380 2.15886 A11 2.12303 0.00051 0.00000 0.00173 0.00173 2.12476 A12 1.93012 -0.00088 0.00000 -0.00371 -0.00372 1.92640 A13 2.20842 0.00075 0.00000 0.00376 0.00376 2.21218 A14 2.14460 0.00014 0.00000 -0.00002 -0.00002 2.14459 A15 1.93140 -0.00122 0.00000 -0.00564 -0.00564 1.92576 A16 1.88525 0.00055 0.00000 0.00432 0.00432 1.88957 A17 1.90221 0.00039 0.00000 0.00072 0.00071 1.90292 A18 1.95784 0.00040 0.00000 0.00276 0.00277 1.96061 A19 1.87789 0.00012 0.00000 -0.00164 -0.00164 1.87625 A20 1.90869 -0.00023 0.00000 -0.00058 -0.00058 1.90811 A21 1.97137 0.00015 0.00000 0.00067 0.00065 1.97202 A22 2.01749 -0.00073 0.00000 -0.00655 -0.00654 2.01095 A23 2.00158 -0.00005 0.00000 0.00330 0.00330 2.00488 A24 2.12045 0.00054 0.00000 0.00194 0.00193 2.12238 A25 2.10680 0.00003 0.00000 0.00031 0.00031 2.10710 A26 2.03690 -0.00015 0.00000 -0.00138 -0.00139 2.03551 A27 2.16313 0.00039 0.00000 0.00406 0.00406 2.16719 A28 1.94159 -0.00013 0.00000 -0.00049 -0.00049 1.94110 A29 2.07753 -0.00003 0.00000 -0.00183 -0.00183 2.07570 A30 2.09247 0.00020 0.00000 0.00066 0.00067 2.09314 A31 2.10162 0.00031 0.00000 0.00049 0.00050 2.10211 A32 2.08047 -0.00036 0.00000 -0.00151 -0.00151 2.07896 A33 2.10094 0.00005 0.00000 0.00103 0.00103 2.10197 A34 2.11352 -0.00016 0.00000 -0.00030 -0.00030 2.11322 A35 2.07709 -0.00013 0.00000 -0.00013 -0.00013 2.07696 A36 2.07640 0.00030 0.00000 0.00089 0.00089 2.07729 A37 2.01479 -0.00001 0.00000 0.00051 0.00050 2.01530 A38 2.07019 0.00002 0.00000 0.00058 0.00057 2.07075 A39 2.17707 0.00002 0.00000 0.00073 0.00072 2.17778 A40 2.16290 -0.00097 0.00000 -0.00330 -0.00329 2.15960 A41 2.06803 0.00034 0.00000 0.00169 0.00168 2.06971 A42 2.13121 -0.00086 0.00000 -0.00308 -0.00309 2.12811 A43 2.07454 0.00054 0.00000 0.00248 0.00247 2.07702 A44 2.19181 -0.00044 0.00000 -0.00046 -0.00046 2.19135 A45 2.03283 0.00009 0.00000 -0.00217 -0.00217 2.03066 A46 2.14347 -0.00083 0.00000 -0.00392 -0.00392 2.13955 A47 1.93356 0.00038 0.00000 0.00177 0.00178 1.93534 A48 1.93759 0.00036 0.00000 0.00252 0.00252 1.94011 A49 1.99368 -0.00058 0.00000 -0.00214 -0.00214 1.99154 A50 2.19710 -0.00007 0.00000 -0.00037 -0.00037 2.19673 A51 2.09233 0.00065 0.00000 0.00253 0.00253 2.09486 A52 1.93439 -0.00050 0.00000 -0.00245 -0.00245 1.93194 A53 2.10414 0.00009 0.00000 0.00022 0.00022 2.10436 A54 2.24459 0.00041 0.00000 0.00222 0.00222 2.24681 A55 1.99460 0.00043 0.00000 0.00191 0.00191 1.99651 A56 2.07606 0.00027 0.00000 0.00101 0.00101 2.07706 A57 2.21248 -0.00070 0.00000 -0.00290 -0.00290 2.20958 A58 2.12200 -0.00059 0.00000 -0.00239 -0.00239 2.11961 A59 2.08641 0.00022 0.00000 0.00086 0.00086 2.08727 A60 2.07477 0.00036 0.00000 0.00153 0.00153 2.07630 A61 2.10899 -0.00023 0.00000 -0.00092 -0.00092 2.10807 A62 2.09979 0.00026 0.00000 0.00140 0.00140 2.10119 A63 2.07432 -0.00003 0.00000 -0.00047 -0.00047 2.07386 A64 2.09119 -0.00037 0.00000 -0.00153 -0.00153 2.08966 A65 2.10156 -0.00013 0.00000 -0.00121 -0.00121 2.10035 A66 2.09042 0.00050 0.00000 0.00273 0.00273 2.09316 A67 2.09137 0.00079 0.00000 0.00329 0.00329 2.09466 A68 2.09453 -0.00033 0.00000 -0.00136 -0.00136 2.09317 A69 2.09728 -0.00047 0.00000 -0.00192 -0.00193 2.09536 A70 2.09302 -0.00057 0.00000 -0.00249 -0.00249 2.09053 A71 2.08961 0.00057 0.00000 0.00300 0.00300 2.09261 A72 2.10056 0.00000 0.00000 -0.00051 -0.00051 2.10005 A73 2.10699 0.00001 0.00000 0.00013 0.00013 2.10712 A74 2.07561 0.00032 0.00000 0.00197 0.00197 2.07758 A75 2.10058 -0.00033 0.00000 -0.00210 -0.00210 2.09848 A76 3.14075 0.00001 0.00000 0.00045 0.00045 3.14120 A77 3.14171 -0.00000 0.00000 -0.00004 -0.00004 3.14167 D1 0.01099 -0.00010 0.00000 -0.00572 -0.00572 0.00527 D2 3.13942 -0.00007 0.00000 -0.00347 -0.00347 3.13595 D3 -0.01188 0.00009 0.00000 0.00527 0.00527 -0.00660 D4 3.11921 0.00008 0.00000 0.00416 0.00416 3.12337 D5 -0.84343 0.00002 0.00000 0.00405 0.00405 -0.83939 D6 1.70980 0.00016 0.00000 -0.00107 -0.00105 1.70875 D7 2.93331 -0.00016 0.00000 -0.00181 -0.00182 2.93149 D8 -0.00861 0.00000 0.00000 -0.00015 -0.00014 -0.00875 D9 3.13364 0.00002 0.00000 0.00100 0.00100 3.13464 D10 0.00863 -0.00005 0.00000 -0.00198 -0.00198 0.00665 D11 -3.12290 -0.00014 0.00000 -0.00554 -0.00555 -3.12844 D12 0.00077 -0.00007 0.00000 -0.00324 -0.00325 -0.00248 D13 3.12329 -0.00007 0.00000 -0.00318 -0.00319 3.12010 D14 0.00497 0.00004 0.00000 0.00211 0.00211 0.00708 D15 -3.13726 0.00003 0.00000 0.00099 0.00099 -3.13627 D16 -0.00626 0.00008 0.00000 0.00345 0.00345 -0.00282 D17 3.12569 0.00018 0.00000 0.00688 0.00688 3.13257 D18 -3.12605 0.00008 0.00000 0.00337 0.00336 -3.12269 D19 0.00591 0.00017 0.00000 0.00680 0.00679 0.01271 D20 -0.86171 0.00025 0.00000 0.01377 0.01376 -0.84795 D21 -3.01110 0.00017 0.00000 0.01105 0.01105 -3.00005 D22 1.19999 -0.00009 0.00000 0.00887 0.00887 1.20885 D23 2.25611 0.00026 0.00000 0.01388 0.01387 2.26998 D24 0.10672 0.00018 0.00000 0.01116 0.01116 0.11788 D25 -1.96538 -0.00008 0.00000 0.00898 0.00898 -1.95640 D26 -0.00685 0.00009 0.00000 0.00448 0.00448 -0.00237 D27 -3.13614 0.00006 0.00000 0.00240 0.00240 -3.13374 D28 -0.00270 -0.00001 0.00000 -0.00025 -0.00025 -0.00295 D29 -3.13405 -0.00004 0.00000 -0.00250 -0.00250 -3.13655 D30 1.16527 -0.00030 0.00000 -0.01446 -0.01446 1.15080 D31 -1.34898 0.00005 0.00000 -0.00577 -0.00576 -1.35474 D32 -2.65407 -0.00013 0.00000 -0.00700 -0.00699 -2.66106 D33 -3.01116 -0.00018 0.00000 -0.01101 -0.01101 -3.02218 D34 0.75778 0.00016 0.00000 -0.00232 -0.00231 0.75546 D35 -0.54731 -0.00001 0.00000 -0.00354 -0.00354 -0.55085 D36 -0.91120 -0.00015 0.00000 -0.01113 -0.01113 -0.92234 D37 2.85774 0.00020 0.00000 -0.00243 -0.00243 2.85530 D38 1.55265 0.00002 0.00000 -0.00366 -0.00366 1.54899 D39 -0.04465 0.00027 0.00000 0.00854 0.00853 -0.03612 D40 -2.59000 0.00012 0.00000 0.00465 0.00465 -2.58536 D41 2.45427 0.00022 0.00000 0.00212 0.00212 2.45639 D42 -0.09109 0.00007 0.00000 -0.00176 -0.00176 -0.09285 D43 0.07452 0.00015 0.00000 0.00479 0.00479 0.07931 D44 2.65918 0.00029 0.00000 0.00526 0.00527 2.66445 D45 -2.37848 -0.00010 0.00000 -0.00183 -0.00183 -2.38031 D46 0.20618 0.00005 0.00000 -0.00136 -0.00136 0.20483 D47 -2.92735 -0.00027 0.00000 -0.00278 -0.00277 -2.93013 D48 0.23284 -0.00029 0.00000 -0.00357 -0.00357 0.22927 D49 -0.30917 0.00004 0.00000 0.00221 0.00221 -0.30696 D50 2.85102 0.00002 0.00000 0.00142 0.00141 2.85243 D51 2.23595 0.00017 0.00000 -0.00006 -0.00006 2.23589 D52 -0.88704 0.00015 0.00000 -0.00085 -0.00085 -0.88789 D53 0.12020 0.00001 0.00000 -0.00494 -0.00494 0.11526 D54 3.11798 0.00012 0.00000 0.00309 0.00310 3.12108 D55 -2.45308 -0.00011 0.00000 -0.00828 -0.00828 -2.46136 D56 0.54470 -0.00000 0.00000 -0.00024 -0.00024 0.54446 D57 1.29075 -0.00015 0.00000 -0.00502 -0.00502 1.28573 D58 -1.99466 -0.00004 0.00000 0.00302 0.00302 -1.99164 D59 -0.20295 -0.00018 0.00000 -0.00247 -0.00247 -0.20542 D60 -2.55073 -0.00028 0.00000 -0.00436 -0.00436 -2.55508 D61 2.29029 -0.00016 0.00000 -0.00544 -0.00544 2.28485 D62 -0.05749 -0.00026 0.00000 -0.00732 -0.00732 -0.06481 D63 3.13938 -0.00014 0.00000 -0.00445 -0.00445 3.13493 D64 -0.19637 -0.00009 0.00000 -0.00171 -0.00171 -0.19808 D65 -0.02103 -0.00013 0.00000 -0.00367 -0.00367 -0.02470 D66 2.92641 -0.00008 0.00000 -0.00093 -0.00093 2.92547 D67 -2.81986 0.00004 0.00000 0.00235 0.00235 -2.81752 D68 0.53069 -0.00013 0.00000 -0.00665 -0.00665 0.52404 D69 0.51178 -0.00000 0.00000 -0.00031 -0.00031 0.51147 D70 -2.42085 -0.00018 0.00000 -0.00930 -0.00930 -2.43015 D71 -0.27920 0.00009 0.00000 0.00221 0.00221 -0.27699 D72 2.63893 0.00027 0.00000 0.01181 0.01180 2.65074 D73 2.73173 0.00017 0.00000 0.00695 0.00694 2.73866 D74 -0.26060 -0.00005 0.00000 -0.00182 -0.00182 -0.26242 D75 -0.10239 0.00007 0.00000 -0.00123 -0.00123 -0.10362 D76 3.02536 0.00010 0.00000 0.00110 0.00110 3.02646 D77 1.22455 -0.00012 0.00000 -0.00207 -0.00207 1.22248 D78 -1.93088 -0.00009 0.00000 0.00026 0.00026 -1.93062 D79 -2.71242 -0.00001 0.00000 -0.00048 -0.00048 -2.71290 D80 0.41533 0.00003 0.00000 0.00185 0.00185 0.41718 D81 0.01094 -0.00007 0.00000 -0.00406 -0.00406 0.00688 D82 3.14133 -0.00003 0.00000 -0.00157 -0.00157 3.13976 D83 -3.11908 -0.00005 0.00000 -0.00281 -0.00281 -3.12189 D84 0.01132 -0.00001 0.00000 -0.00033 -0.00033 0.01100 D85 -2.96059 0.00002 0.00000 0.00165 0.00164 -2.95894 D86 0.18185 0.00002 0.00000 0.00163 0.00163 0.18348 D87 0.19267 -0.00002 0.00000 -0.00095 -0.00095 0.19172 D88 -2.94808 -0.00002 0.00000 -0.00097 -0.00096 -2.94905 D89 -3.13159 -0.00001 0.00000 -0.00049 -0.00049 -3.13208 D90 0.02363 -0.00003 0.00000 -0.00147 -0.00147 0.02216 D91 0.00916 -0.00001 0.00000 -0.00048 -0.00048 0.00869 D92 -3.11880 -0.00003 0.00000 -0.00146 -0.00146 -3.12025 D93 3.13327 0.00002 0.00000 0.00075 0.00075 3.13402 D94 -0.00809 0.00002 0.00000 0.00115 0.00115 -0.00694 D95 -0.00750 0.00002 0.00000 0.00074 0.00074 -0.00676 D96 3.13433 0.00002 0.00000 0.00114 0.00114 3.13546 D97 -0.00449 -0.00000 0.00000 -0.00011 -0.00011 -0.00460 D98 -3.13984 -0.00001 0.00000 -0.00029 -0.00029 -3.14012 D99 3.12366 0.00002 0.00000 0.00087 0.00087 3.12453 D100 -0.01168 0.00002 0.00000 0.00069 0.00069 -0.01099 D101 -0.00195 0.00001 0.00000 0.00045 0.00045 -0.00150 D102 -3.13984 0.00000 0.00000 0.00010 0.00010 -3.13974 D103 3.13343 0.00001 0.00000 0.00061 0.00061 3.13404 D104 -0.00446 0.00001 0.00000 0.00027 0.00027 -0.00419 D105 0.00359 -0.00000 0.00000 -0.00019 -0.00019 0.00340 D106 -3.13946 -0.00001 0.00000 -0.00052 -0.00052 -3.13998 D107 3.14147 0.00000 0.00000 0.00016 0.00016 -3.14156 D108 -0.00158 -0.00000 0.00000 -0.00018 -0.00018 -0.00175 D109 0.00120 -0.00001 0.00000 -0.00041 -0.00041 0.00079 D110 -3.14063 -0.00002 0.00000 -0.00081 -0.00081 -3.14144 D111 -3.13893 -0.00000 0.00000 -0.00007 -0.00008 -3.13901 D112 0.00243 -0.00001 0.00000 -0.00048 -0.00048 0.00195 Item Value Threshold Converged? Maximum Force 0.002925 0.000002 NO RMS Force 0.000466 0.000001 NO Maximum Displacement 0.063518 0.000006 NO RMS Displacement 0.013109 0.000004 NO Predicted change in Energy=-9.628878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649293 5.289943 7.263644 2 9 0 -1.124818 8.027086 3.884505 3 9 0 3.868995 9.728235 3.920108 4 8 0 3.116321 5.662995 4.842454 5 1 0 3.322150 5.432938 3.914665 6 7 0 5.303393 7.385016 0.941559 7 7 0 4.434994 5.994645 2.484281 8 7 0 4.993413 7.074758 3.083460 9 7 0 2.040385 7.524962 8.461822 10 7 0 -0.452821 9.361350 15.422027 11 6 0 4.642829 6.231590 1.201327 12 6 0 5.501939 7.889361 2.146517 13 6 0 4.947841 7.206551 4.528982 14 6 0 3.539307 6.960083 5.036904 15 6 0 2.426022 8.047005 4.919841 16 6 0 1.064180 7.569768 4.569202 17 6 0 0.106478 8.444445 4.210828 18 6 0 0.339726 9.866390 4.408701 19 6 0 1.624793 10.255528 4.346063 20 6 0 2.655125 9.417763 4.425306 21 6 0 3.069457 7.584380 6.285880 22 6 0 2.290656 6.908911 7.343628 23 6 0 1.008559 5.497216 8.841120 24 6 0 1.313988 6.737866 9.327396 25 6 0 0.935677 7.284045 10.645015 26 6 0 0.391244 6.468772 11.644666 27 6 0 0.030509 6.998124 12.872932 28 6 0 0.216452 8.362675 13.122190 29 6 0 0.766247 9.186019 12.133841 30 6 0 1.121520 8.646475 10.907853 31 6 0 -0.153731 8.915346 14.394298 32 1 0 4.307030 5.547772 0.435463 33 1 0 5.992108 8.821511 2.383844 34 1 0 0.847551 6.510852 4.621817 35 1 0 -0.478245 10.483053 4.775184 36 1 0 3.699164 8.364718 6.700834 37 1 0 0.440917 4.707881 9.311580 38 1 0 0.255640 5.406548 11.472937 39 1 0 -0.389153 6.360029 13.642307 40 1 0 0.910845 10.242572 12.329509 41 1 0 1.548011 9.277260 10.137244 42 1 0 5.314928 8.194990 4.792641 43 1 0 5.596082 6.448568 4.976624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.158121 0.000000 3 F 5.983706 5.275732 0.000000 4 O 2.855433 4.949126 4.235967 0.000000 5 H 3.746272 5.148401 4.329970 0.977796 0.000000 6 N 7.596744 7.098949 4.052151 4.792246 4.071276 7 N 5.576652 6.083005 4.040006 2.722108 1.897350 8 N 5.642928 6.243505 3.000873 2.934384 2.485879 9 N 2.565910 5.587707 5.368928 4.210034 5.166829 10 N 9.357054 11.633841 12.292552 11.761971 12.731937 11 C 6.826393 6.609765 4.496345 3.988901 3.121577 12 C 6.912658 6.852261 3.032094 4.232724 3.729858 13 C 4.693845 6.161641 2.809542 2.415636 2.483136 14 C 3.364504 4.921440 3.003097 1.378102 1.907550 15 C 3.701095 3.698754 2.430673 2.483144 2.940539 16 C 3.577705 2.338731 3.598234 2.814558 3.176931 17 C 4.653046 1.340435 3.986122 4.146633 4.415589 18 C 5.550633 2.408881 3.565607 5.056298 5.366043 19 C 5.759333 3.569223 2.344337 4.854114 5.130740 20 C 5.109477 4.063793 1.350962 3.805916 4.072408 21 C 2.870074 4.853302 3.291239 2.403621 3.211731 22 C 1.743216 4.988117 4.707465 2.913744 3.873018 23 C 1.715207 5.959830 7.092247 4.523216 5.443051 24 C 2.543223 6.102042 6.686488 4.951611 5.918886 25 C 3.989907 7.106493 7.733226 6.407240 7.376955 26 C 4.708045 8.058963 9.076764 7.371934 8.331631 27 C 6.082965 9.120601 10.116350 8.705940 9.671363 28 C 6.768846 9.340580 9.994205 9.178863 10.149248 29 C 6.299047 8.542294 8.796957 8.432015 9.390054 30 C 4.982481 7.399804 7.586001 7.047656 8.004641 31 C 8.200041 10.591873 11.249523 10.607015 11.577203 32 H 7.331718 6.895495 5.459935 4.566468 3.617737 33 H 7.425932 7.316675 2.773061 4.928604 4.577610 34 H 3.018717 2.594770 4.469124 2.432048 2.790269 35 H 6.138994 2.691309 4.494375 6.013185 6.378649 36 H 3.738043 5.596115 3.101686 3.330554 4.062046 37 H 2.448063 6.551473 8.125494 5.295576 6.160674 38 H 4.435541 8.145992 9.422236 7.225827 8.156694 39 H 6.781422 9.926478 11.135429 9.497979 10.452764 40 H 7.122979 8.964954 8.929346 9.049456 9.987822 41 H 4.915947 6.914021 6.651550 6.599796 7.526412 42 H 5.289805 6.505631 2.280982 3.353707 3.517234 43 H 4.706380 6.989631 3.854254 2.604677 2.707403 6 7 8 9 10 6 N 0.000000 7 N 2.251052 0.000000 8 N 2.186341 1.355541 0.000000 9 N 8.198851 6.618687 6.152222 0.000000 10 N 15.707445 14.234139 13.679554 7.617930 0.000000 11 C 1.354332 1.321101 2.091952 7.820506 15.426904 12 C 1.321252 2.200546 1.341655 7.210979 14.624127 13 C 3.609414 2.431570 1.452233 4.901215 12.347823 14 C 4.479332 2.872318 2.437933 3.780994 11.382177 15 C 4.954213 3.765648 3.302886 3.600954 10.968644 16 C 5.582549 4.265009 4.229816 4.013411 11.103822 17 C 6.230444 5.264839 5.198955 4.759873 11.262527 18 C 6.543415 5.955252 5.586258 4.980192 11.053350 19 C 5.776035 5.433101 4.801985 4.956630 11.304558 20 C 4.825130 4.318941 3.571809 4.500451 11.427615 21 C 5.795859 4.340980 3.770519 2.407746 9.951545 22 C 7.091526 5.389557 5.047914 1.300965 8.877030 23 C 9.187625 7.238598 7.177629 2.306574 7.770167 24 C 9.308942 7.557862 7.255233 1.377096 6.866499 25 C 10.641625 8.972478 8.584063 2.458608 5.391008 26 C 11.812079 10.024439 9.738657 3.737072 4.831967 27 C 13.050312 11.328307 10.975885 4.875967 3.509463 28 C 13.236334 11.686264 11.191702 5.074202 2.595097 29 C 12.210507 10.805489 10.209591 4.226850 3.511273 30 C 10.881469 9.432279 8.870343 2.843444 4.833980 31 C 14.597887 13.093335 12.562481 6.476233 1.159569 32 H 2.150427 2.100886 3.132841 8.571429 16.180131 33 H 2.148960 3.228910 2.130258 7.364711 14.554132 34 H 5.844911 4.207764 4.457881 4.146915 11.245481 35 H 7.597490 7.038037 6.664642 5.355848 10.705799 36 H 6.058268 4.892649 4.052712 2.560823 9.710379 37 H 10.043305 8.013765 8.069499 3.349080 7.732471 38 H 11.845002 9.930197 9.778177 4.091431 5.633621 39 H 13.955811 12.161720 11.873167 5.839276 3.489898 40 H 12.535769 11.286853 10.592065 4.860069 3.492822 41 H 10.111582 8.813517 8.153385 2.473867 5.651489 42 H 3.935355 3.308222 2.068718 4.963311 12.149534 43 H 4.152632 2.786745 2.083122 5.093938 12.416923 11 12 13 14 15 11 C 0.000000 12 C 2.092763 0.000000 13 C 3.480930 2.539566 0.000000 14 C 4.057106 3.615221 1.517465 0.000000 15 C 4.694392 4.144569 2.686765 1.560290 0.000000 16 C 5.093136 5.066089 3.900817 2.591662 1.485031 17 C 5.876419 5.803490 5.007234 3.830149 2.457832 18 C 6.481953 5.972819 5.322024 4.367903 2.814970 19 C 5.932114 5.046683 4.513576 3.873317 2.418422 20 C 4.949415 3.953890 3.186966 2.682540 1.475137 21 C 5.491650 4.810854 2.599571 1.473244 1.579270 22 C 6.612060 6.187373 3.882197 2.623495 2.681105 23 C 8.491977 8.410145 6.085582 4.797575 4.887438 24 C 8.796050 8.392253 6.037328 4.838362 4.730433 25 C 10.199700 9.666521 7.315007 6.191506 5.964968 26 C 11.278101 10.878976 8.481737 7.335817 7.201001 27 C 12.573283 12.074222 9.687368 8.585828 8.371994 28 C 12.893460 12.191218 9.877544 8.853275 8.500610 29 C 11.969812 11.129005 8.901567 7.937958 7.489592 30 C 10.604147 9.824577 7.576550 6.569449 6.157709 31 C 14.292097 13.529502 11.237014 10.248045 9.857712 32 H 1.080239 3.136646 4.463080 4.874143 5.467541 33 H 3.150649 1.079581 2.881008 4.064465 4.443885 34 H 5.116823 5.448920 4.159927 2.760372 2.222646 35 H 7.554654 7.028495 6.343382 5.349817 3.793419 36 H 5.973719 4.921156 2.759980 2.183396 2.212186 37 H 9.260344 9.331340 7.030574 5.739799 5.863256 38 H 11.199737 10.984996 8.571772 7.390431 7.390916 39 H 13.420705 13.007575 10.594942 9.478703 9.319469 40 H 12.403714 11.415301 9.293169 8.418174 7.875243 41 H 9.935020 9.022834 6.877447 5.945422 5.431917 42 H 4.147794 2.670273 1.086867 2.176578 2.895489 43 H 3.899826 3.177146 1.093224 2.120285 3.550705 16 17 18 19 20 16 C 0.000000 17 C 1.345616 0.000000 18 C 2.413517 1.454471 0.000000 19 C 2.752705 2.367191 1.344154 0.000000 20 C 2.442723 2.736594 2.358520 1.330306 0.000000 21 C 2.639760 3.718171 4.022786 3.603468 2.644750 22 C 3.104580 4.116179 4.600718 4.541874 3.865718 23 C 4.748458 5.562330 6.259661 6.574711 6.130357 24 C 4.836824 5.527183 5.910195 6.106081 5.745518 25 C 6.083884 6.590361 6.776081 6.998671 6.796619 26 C 7.192164 7.697164 7.994102 8.314493 8.120398 27 C 8.387323 8.782349 8.942359 9.266063 9.170913 28 C 8.631393 8.912415 8.843147 9.087724 9.093741 29 C 7.741110 7.984946 7.766763 7.907619 7.939967 30 C 6.429703 6.776524 6.658707 6.774912 6.705986 31 C 9.991316 10.197672 10.042915 10.292049 10.369325 32 H 5.629595 6.347340 7.083543 6.682076 5.798661 33 H 5.534178 6.174195 6.094362 4.998014 3.957088 34 H 1.082127 2.111132 3.400432 3.834416 3.428712 35 H 3.302837 2.194613 1.087961 2.158399 3.327952 36 H 3.481227 4.371942 4.335288 3.663759 2.716054 37 H 5.573958 6.331780 7.117491 7.538854 7.138724 38 H 7.279754 7.873328 8.354681 8.728089 8.456741 39 H 9.268056 9.671775 9.903803 10.278670 10.176957 40 H 8.209127 8.354236 7.950277 8.015317 8.136292 41 H 5.844032 6.155810 5.884151 5.873728 5.819938 42 H 4.302289 5.246779 5.262474 4.249982 2.950367 43 H 4.686280 5.891156 6.295501 5.537300 4.215365 21 22 23 24 25 21 C 0.000000 22 C 1.477030 0.000000 23 C 3.890091 2.424694 0.000000 24 C 3.612350 2.217763 1.367100 0.000000 25 C 4.862641 3.588293 2.540099 1.475653 0.000000 26 C 6.093767 4.722332 3.030654 2.508707 1.400136 27 C 7.277922 5.974063 4.411894 3.779667 2.421713 28 C 7.448524 6.309321 5.212086 4.271423 2.795912 29 C 6.486037 5.518622 4.950554 3.764254 2.421325 30 C 5.126904 4.133970 3.768551 2.485494 1.399942 31 C 8.826486 7.727403 6.623618 5.706936 4.231440 32 H 6.317178 7.324016 9.029814 9.457330 10.891079 33 H 5.029738 6.477518 8.808128 8.627821 9.807051 34 H 2.976312 3.106325 4.342338 4.734085 6.073261 35 H 4.823972 5.199828 6.603105 6.161263 6.832843 36 H 1.085194 2.125194 4.476913 3.903145 4.935714 37 H 4.933390 3.484094 1.080093 2.209829 2.942695 38 H 6.290157 4.842477 2.738899 2.737856 2.161689 39 H 8.220586 6.867023 5.074390 4.654235 3.404811 40 H 6.946298 6.154363 5.890400 4.632297 3.404559 41 H 4.473661 3.736962 4.032329 2.675658 2.146087 42 H 2.764914 4.160259 6.497152 6.220509 7.365999 43 H 3.063993 4.091511 6.073284 6.111402 7.385665 26 27 28 29 30 26 C 0.000000 27 C 1.385273 0.000000 28 C 2.408422 1.399537 0.000000 29 C 2.786279 2.423727 1.398929 0.000000 30 C 2.412175 2.787275 2.408937 1.385775 0.000000 31 C 3.720645 2.454433 1.435529 2.455462 3.722077 32 H 11.909150 13.231885 13.623859 12.752491 11.376308 33 H 11.075554 12.201900 12.201672 11.068195 9.818962 34 H 7.037783 8.305774 8.722606 7.974561 6.644561 35 H 8.003766 8.830464 8.640088 7.575018 6.598629 36 H 6.243270 7.308994 7.305004 6.228491 4.941927 37 H 2.923439 4.254042 5.284756 5.303274 4.303932 38 H 1.084526 2.131615 3.385299 3.870647 3.400910 39 H 2.147420 1.084075 2.155892 3.405384 3.871331 40 H 3.870474 3.405400 2.155119 1.084205 2.147793 41 H 3.390876 3.870564 3.394027 2.146131 1.083339 42 H 8.612360 9.728755 9.767495 8.692862 7.428616 43 H 8.458932 9.676223 9.947586 9.057963 7.748031 31 32 33 34 35 31 C 0.000000 32 H 15.036224 0.000000 33 H 13.491893 4.165698 0.000000 34 H 10.113632 5.515530 6.067465 0.000000 35 H 9.751430 8.129516 7.095400 4.190422 0.000000 36 H 8.621913 6.896344 4.909446 3.986330 5.064210 37 H 6.624983 9.717906 9.784233 5.040827 7.401106 38 H 4.584059 11.758382 11.277440 6.964746 8.436196 39 H 2.674053 14.040463 13.173169 9.106119 9.779220 40 H 2.675482 13.230403 11.258549 8.563776 7.684741 41 H 4.598850 10.753874 8.948347 6.209959 5.857588 42 H 11.073255 5.196982 2.579420 4.777338 6.228676 43 H 11.306544 4.805750 3.536977 4.762175 7.294869 36 37 38 39 40 36 H 0.000000 37 H 5.550192 0.000000 38 H 6.586470 2.279019 0.000000 39 H 8.301635 4.708906 2.455819 0.000000 40 H 6.556145 6.321514 4.954809 4.299718 0.000000 41 H 4.155611 4.773532 4.293799 4.954625 2.478676 42 H 2.506133 7.505780 8.831657 10.687385 8.966210 43 H 3.200442 6.956836 8.473973 10.532091 9.508462 41 42 43 41 H 0.000000 42 H 6.627651 0.000000 43 H 7.142855 1.778451 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3229712 0.0641145 0.0617858 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3682317921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.3341704560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000206 0.003740 -0.002172 Rot= 1.000000 -0.000087 0.000001 -0.000023 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2675 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2048 764. Error on total polarization charges = 0.00589 SCF Done: E(RwB97XD) = -1754.30527140 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000355412 -0.000322361 0.000051117 2 9 -0.000442244 -0.000242517 -0.000008861 3 9 -0.000073761 -0.000480469 -0.000004963 4 8 -0.000177652 0.000430788 0.001313239 5 1 0.000091522 -0.000213220 -0.000297586 6 7 0.000224479 0.000158527 -0.001028625 7 7 0.000052476 0.000359606 0.000001203 8 7 0.000037453 -0.000430221 -0.000755628 9 7 0.000009951 0.000041667 0.000422831 10 7 -0.000018670 0.000015630 0.000057599 11 6 0.000675932 0.000954646 0.000572168 12 6 -0.000701367 -0.000604407 0.000146137 13 6 -0.000109738 -0.000147224 0.000291125 14 6 -0.000167288 -0.001062354 0.000150830 15 6 -0.000377133 0.001429782 -0.000610066 16 6 0.000030661 -0.000278836 0.000024604 17 6 0.000583948 0.000712944 0.000229568 18 6 -0.000505954 -0.001092938 -0.000227254 19 6 0.000201237 0.001797780 -0.000037492 20 6 0.000410257 -0.001348227 0.000317894 21 6 0.000209053 -0.000465366 0.000201521 22 6 -0.000447000 -0.000159727 -0.000136685 23 6 -0.000150032 0.000231781 -0.000258693 24 6 0.000319530 0.000148260 -0.000068598 25 6 0.000012691 0.000227420 0.000018119 26 6 0.000059570 -0.000036734 -0.000142508 27 6 -0.000043560 0.000175485 0.000205648 28 6 0.000029020 -0.000150409 -0.000166455 29 6 -0.000092200 0.000119322 0.000261452 30 6 0.000005558 -0.000353594 -0.000168563 31 6 -0.000004270 0.000037464 0.000045517 32 1 0.000035350 0.000091052 0.000075463 33 1 -0.000023612 0.000024129 0.000004973 34 1 0.000001719 0.000085565 -0.000092137 35 1 0.000016389 0.000034535 -0.000048644 36 1 -0.000004420 0.000076372 -0.000109648 37 1 0.000004969 -0.000007560 -0.000120879 38 1 0.000002288 0.000024127 0.000008333 39 1 0.000008922 0.000028502 -0.000003567 40 1 -0.000008052 -0.000042992 -0.000002712 41 1 0.000010052 0.000007713 -0.000037800 42 1 -0.000166622 0.000144575 -0.000170952 43 1 0.000125134 0.000081481 0.000098976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797780 RMS 0.000400993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022566 RMS 0.000363193 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= -4.72D-05 DEPred=-9.63D-05 R= 4.90D-01 Trust test= 4.90D-01 RLast= 5.57D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00569 0.01024 0.01072 0.01089 0.01213 Eigenvalues --- 0.01435 0.01567 0.01612 0.01612 0.01642 Eigenvalues --- 0.01722 0.01773 0.01787 0.01879 0.01976 Eigenvalues --- 0.02022 0.02097 0.02104 0.02105 0.02153 Eigenvalues --- 0.02158 0.02173 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02278 0.02382 0.02458 Eigenvalues --- 0.02494 0.02520 0.02543 0.02565 0.02638 Eigenvalues --- 0.02730 0.02847 0.04510 0.04555 0.05121 Eigenvalues --- 0.05759 0.09124 0.09227 0.11199 0.12584 Eigenvalues --- 0.14384 0.15730 0.15828 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.17378 0.19257 0.20494 0.21068 Eigenvalues --- 0.22025 0.22386 0.22611 0.22960 0.23237 Eigenvalues --- 0.23507 0.23823 0.23978 0.24208 0.24358 Eigenvalues --- 0.24605 0.24823 0.24940 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30070 0.30320 0.30528 Eigenvalues --- 0.32155 0.32840 0.33429 0.33951 0.34700 Eigenvalues --- 0.34900 0.35009 0.35065 0.35166 0.35313 Eigenvalues --- 0.35391 0.35421 0.35474 0.35602 0.35737 Eigenvalues --- 0.35857 0.35935 0.35978 0.36724 0.38800 Eigenvalues --- 0.40315 0.41930 0.42525 0.45745 0.45942 Eigenvalues --- 0.46753 0.47115 0.47934 0.48271 0.49072 Eigenvalues --- 0.49649 0.50066 0.51625 0.53044 0.54287 Eigenvalues --- 0.54833 0.55747 0.56825 0.58088 0.60680 Eigenvalues --- 0.61638 0.64188 1.28167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.52613253D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55524 0.44476 Iteration 1 RMS(Cart)= 0.02783155 RMS(Int)= 0.00020562 Iteration 2 RMS(Cart)= 0.00042693 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29420 -0.00005 0.00004 -0.00019 -0.00014 3.29406 R2 3.24127 -0.00005 0.00053 -0.00139 -0.00086 3.24042 R3 2.53306 0.00048 -0.00107 0.00313 0.00207 2.53512 R4 2.55295 -0.00017 0.00090 -0.00238 -0.00148 2.55146 R5 1.84777 0.00035 0.00254 -0.00567 -0.00313 1.84464 R6 2.60423 -0.00032 0.00029 -0.00114 -0.00084 2.60339 R7 2.55932 -0.00044 -0.00096 0.00179 0.00083 2.56014 R8 2.49680 -0.00011 -0.00170 0.00398 0.00228 2.49908 R9 2.56160 -0.00083 -0.00029 -0.00033 -0.00062 2.56098 R10 2.49652 0.00029 0.00027 -0.00032 -0.00006 2.49646 R11 2.53536 0.00005 0.00119 -0.00281 -0.00163 2.53374 R12 2.74432 0.00094 -0.00031 0.00240 0.00208 2.74641 R13 2.45847 0.00020 -0.00047 0.00134 0.00087 2.45934 R14 2.60233 -0.00037 -0.00089 0.00166 0.00077 2.60310 R15 2.19127 0.00006 -0.00022 0.00055 0.00034 2.19160 R16 2.04136 -0.00012 0.00029 -0.00093 -0.00064 2.04072 R17 2.04011 0.00001 0.00045 -0.00107 -0.00062 2.03949 R18 2.86759 0.00049 0.00050 -0.00014 0.00036 2.86796 R19 2.05388 0.00003 0.00065 -0.00150 -0.00085 2.05303 R20 2.06589 0.00006 0.00096 -0.00219 -0.00123 2.06466 R21 2.94852 -0.00017 -0.00120 0.00351 0.00231 2.95083 R22 2.78403 -0.00017 0.00090 -0.00254 -0.00164 2.78239 R23 2.80630 -0.00019 0.00096 -0.00284 -0.00189 2.80441 R24 2.78761 -0.00083 0.00068 -0.00330 -0.00261 2.78499 R25 2.98439 0.00071 -0.00043 0.00187 0.00144 2.98582 R26 2.54285 -0.00001 0.00010 -0.00027 -0.00017 2.54267 R27 2.04492 -0.00009 0.00026 -0.00080 -0.00054 2.04438 R28 2.74855 -0.00029 0.00055 -0.00171 -0.00117 2.74739 R29 2.54008 0.00073 -0.00096 0.00326 0.00230 2.54239 R30 2.05595 -0.00001 0.00042 -0.00103 -0.00061 2.05534 R31 2.51391 0.00090 -0.00108 0.00363 0.00255 2.51646 R32 2.79118 -0.00005 0.00005 -0.00023 -0.00017 2.79101 R33 2.05072 0.00001 0.00063 -0.00149 -0.00086 2.04985 R34 2.58344 0.00015 0.00011 -0.00009 0.00002 2.58346 R35 2.04108 -0.00005 0.00049 -0.00128 -0.00079 2.04029 R36 2.78858 0.00010 -0.00009 0.00040 0.00031 2.78889 R37 2.64587 0.00001 -0.00042 0.00103 0.00061 2.64648 R38 2.64551 -0.00022 -0.00050 0.00090 0.00039 2.64590 R39 2.61779 0.00021 0.00036 -0.00056 -0.00021 2.61758 R40 2.04946 -0.00003 0.00071 -0.00177 -0.00106 2.04840 R41 2.64474 -0.00014 -0.00044 0.00085 0.00041 2.64516 R42 2.04860 -0.00002 0.00056 -0.00139 -0.00083 2.04777 R43 2.64359 -0.00008 -0.00027 0.00054 0.00026 2.64386 R44 2.71276 0.00012 0.00046 -0.00092 -0.00045 2.71230 R45 2.61874 0.00024 0.00040 -0.00062 -0.00022 2.61851 R46 2.04885 -0.00004 0.00052 -0.00133 -0.00081 2.04804 R47 2.04721 0.00004 0.00051 -0.00117 -0.00065 2.04656 A1 1.55381 -0.00027 -0.00134 0.00252 0.00118 1.55499 A2 1.86578 0.00022 0.00025 0.00032 0.00056 1.86634 A3 1.79616 -0.00104 -0.00193 0.00179 -0.00015 1.79601 A4 1.79419 -0.00030 -0.00149 0.00266 0.00117 1.79536 A5 1.90843 -0.00024 -0.00069 0.00090 0.00021 1.90863 A6 2.09366 0.00149 0.00015 0.00365 0.00381 2.09747 A7 2.28090 -0.00125 0.00054 -0.00458 -0.00404 2.27687 A8 1.95095 -0.00012 0.00012 -0.00063 -0.00051 1.95044 A9 1.99956 0.00081 0.00246 -0.00357 -0.00111 1.99845 A10 2.15886 -0.00042 -0.00169 0.00283 0.00114 2.16000 A11 2.12476 -0.00039 -0.00077 0.00074 -0.00003 2.12473 A12 1.92640 0.00078 0.00165 -0.00177 -0.00012 1.92628 A13 2.21218 -0.00038 -0.00167 0.00295 0.00127 2.21345 A14 2.14459 -0.00039 0.00001 -0.00114 -0.00114 2.14345 A15 1.92576 0.00202 0.00251 0.00038 0.00288 1.92864 A16 1.88957 -0.00112 -0.00192 -0.00280 -0.00472 1.88485 A17 1.90292 -0.00012 -0.00032 0.00527 0.00495 1.90787 A18 1.96061 -0.00077 -0.00123 -0.00248 -0.00372 1.95689 A19 1.87625 -0.00028 0.00073 0.00107 0.00179 1.87804 A20 1.90811 0.00029 0.00026 -0.00115 -0.00089 1.90722 A21 1.97202 0.00110 -0.00029 0.00527 0.00499 1.97701 A22 2.01095 0.00023 0.00291 -0.00409 -0.00118 2.00976 A23 2.00488 -0.00043 -0.00147 0.00083 -0.00064 2.00424 A24 2.12238 -0.00117 -0.00086 -0.00233 -0.00319 2.11918 A25 2.10710 -0.00063 -0.00014 -0.00306 -0.00319 2.10391 A26 2.03551 0.00033 0.00062 0.00028 0.00090 2.03641 A27 2.16719 -0.00048 -0.00181 -0.00005 -0.00185 2.16534 A28 1.94110 0.00014 0.00022 0.00009 0.00031 1.94140 A29 2.07570 0.00006 0.00082 -0.00157 -0.00075 2.07495 A30 2.09314 -0.00003 -0.00030 0.00229 0.00199 2.09513 A31 2.10211 -0.00018 -0.00022 -0.00045 -0.00067 2.10144 A32 2.07896 0.00013 0.00067 -0.00096 -0.00028 2.07868 A33 2.10197 0.00005 -0.00046 0.00143 0.00097 2.10294 A34 2.11322 -0.00026 0.00013 -0.00097 -0.00084 2.11238 A35 2.07696 -0.00001 0.00006 -0.00013 -0.00007 2.07689 A36 2.07729 0.00028 -0.00040 0.00165 0.00125 2.07854 A37 2.01530 0.00028 -0.00022 0.00173 0.00150 2.01680 A38 2.07075 -0.00010 -0.00025 0.00022 -0.00003 2.07072 A39 2.17778 -0.00018 -0.00032 0.00006 -0.00026 2.17752 A40 2.15960 -0.00107 0.00147 -0.00609 -0.00462 2.15498 A41 2.06971 -0.00085 -0.00075 -0.00062 -0.00137 2.06834 A42 2.12811 0.00022 0.00138 -0.00296 -0.00157 2.12654 A43 2.07702 0.00062 -0.00110 0.00409 0.00300 2.08001 A44 2.19135 0.00037 0.00020 -0.00053 -0.00033 2.19102 A45 2.03066 -0.00038 0.00096 -0.00215 -0.00119 2.02947 A46 2.13955 0.00060 0.00174 -0.00332 -0.00158 2.13797 A47 1.93534 -0.00057 -0.00079 0.00031 -0.00048 1.93486 A48 1.94011 0.00004 -0.00112 0.00289 0.00177 1.94188 A49 1.99154 0.00024 0.00095 -0.00165 -0.00069 1.99085 A50 2.19673 -0.00006 0.00016 -0.00059 -0.00042 2.19631 A51 2.09486 -0.00018 -0.00113 0.00221 0.00109 2.09595 A52 1.93194 0.00022 0.00109 -0.00203 -0.00094 1.93100 A53 2.10436 -0.00022 -0.00010 -0.00047 -0.00057 2.10379 A54 2.24681 -0.00001 -0.00099 0.00254 0.00155 2.24836 A55 1.99651 -0.00007 -0.00085 0.00177 0.00092 1.99743 A56 2.07706 -0.00008 -0.00045 0.00090 0.00045 2.07751 A57 2.20958 0.00015 0.00129 -0.00267 -0.00138 2.20820 A58 2.11961 0.00012 0.00106 -0.00225 -0.00119 2.11842 A59 2.08727 -0.00006 -0.00038 0.00078 0.00040 2.08767 A60 2.07630 -0.00006 -0.00068 0.00147 0.00079 2.07709 A61 2.10807 0.00002 0.00041 -0.00092 -0.00051 2.10756 A62 2.10119 -0.00001 -0.00062 0.00149 0.00086 2.10205 A63 2.07386 -0.00002 0.00021 -0.00055 -0.00035 2.07351 A64 2.08966 0.00000 0.00068 -0.00162 -0.00094 2.08871 A65 2.10035 0.00002 0.00054 -0.00121 -0.00068 2.09968 A66 2.09316 -0.00002 -0.00122 0.00284 0.00162 2.09478 A67 2.09466 -0.00001 -0.00146 0.00349 0.00203 2.09669 A68 2.09317 0.00001 0.00061 -0.00142 -0.00082 2.09235 A69 2.09536 -0.00000 0.00086 -0.00207 -0.00121 2.09414 A70 2.09053 -0.00001 0.00111 -0.00271 -0.00160 2.08893 A71 2.09261 -0.00000 -0.00134 0.00322 0.00188 2.09449 A72 2.10005 0.00001 0.00023 -0.00051 -0.00028 2.09977 A73 2.10712 0.00006 -0.00006 0.00029 0.00024 2.10736 A74 2.07758 -0.00005 -0.00088 0.00196 0.00108 2.07866 A75 2.09848 -0.00001 0.00093 -0.00225 -0.00132 2.09716 A76 3.14120 -0.00002 -0.00020 -0.00020 -0.00040 3.14080 A77 3.14167 0.00000 0.00002 0.00007 0.00008 3.14176 D1 0.00527 0.00021 0.00254 0.00153 0.00408 0.00935 D2 3.13595 0.00011 0.00155 -0.00037 0.00118 3.13713 D3 -0.00660 -0.00020 -0.00234 -0.00168 -0.00403 -0.01063 D4 3.12337 -0.00008 -0.00185 0.00126 -0.00059 3.12277 D5 -0.83939 0.00005 -0.00180 0.00359 0.00179 -0.83760 D6 1.70875 -0.00014 0.00047 0.00110 0.00156 1.71031 D7 2.93149 0.00021 0.00081 0.00059 0.00141 2.93290 D8 -0.00875 0.00003 0.00006 0.00064 0.00070 -0.00805 D9 3.13464 -0.00004 -0.00044 -0.00018 -0.00062 3.13401 D10 0.00665 0.00005 0.00088 -0.00064 0.00024 0.00689 D11 -3.12844 -0.00002 0.00247 -0.00628 -0.00381 -3.13225 D12 -0.00248 0.00012 0.00144 -0.00008 0.00137 -0.00110 D13 3.12010 0.00006 0.00142 -0.00114 0.00028 3.12038 D14 0.00708 -0.00009 -0.00094 -0.00036 -0.00129 0.00578 D15 -3.13627 -0.00002 -0.00044 0.00044 0.00000 -3.13627 D16 -0.00282 -0.00011 -0.00153 0.00048 -0.00105 -0.00387 D17 3.13257 -0.00004 -0.00306 0.00587 0.00282 3.13539 D18 -3.12269 -0.00009 -0.00149 0.00156 0.00007 -3.12262 D19 0.01271 -0.00003 -0.00302 0.00696 0.00394 0.01665 D20 -0.84795 -0.00046 -0.00612 0.00376 -0.00237 -0.85032 D21 -3.00005 -0.00005 -0.00492 0.00845 0.00353 -2.99652 D22 1.20885 0.00031 -0.00394 0.00846 0.00453 1.21338 D23 2.26998 -0.00050 -0.00617 0.00253 -0.00364 2.26634 D24 0.11788 -0.00009 -0.00496 0.00723 0.00226 0.12014 D25 -1.95640 0.00027 -0.00399 0.00723 0.00325 -1.95315 D26 -0.00237 -0.00016 -0.00199 -0.00092 -0.00291 -0.00528 D27 -3.13374 -0.00007 -0.00107 0.00087 -0.00019 -3.13393 D28 -0.00295 -0.00000 0.00011 -0.00043 -0.00032 -0.00327 D29 -3.13655 0.00005 0.00111 -0.00042 0.00069 -3.13586 D30 1.15080 0.00087 0.00643 0.02665 0.03308 1.18389 D31 -1.35474 0.00046 0.00256 0.02974 0.03230 -1.32244 D32 -2.66106 0.00083 0.00311 0.03166 0.03477 -2.62629 D33 -3.02218 0.00033 0.00490 0.02166 0.02656 -2.99561 D34 0.75546 -0.00008 0.00103 0.02475 0.02578 0.78124 D35 -0.55085 0.00029 0.00157 0.02667 0.02825 -0.52261 D36 -0.92234 0.00004 0.00495 0.01944 0.02439 -0.89795 D37 2.85530 -0.00037 0.00108 0.02252 0.02360 2.87891 D38 1.54899 0.00000 0.00163 0.02445 0.02607 1.57506 D39 -0.03612 -0.00031 -0.00380 0.00547 0.00168 -0.03444 D40 -2.58536 -0.00034 -0.00207 0.00481 0.00274 -2.58261 D41 2.45639 0.00038 -0.00094 0.00546 0.00451 2.46090 D42 -0.09285 0.00035 0.00078 0.00480 0.00558 -0.08727 D43 0.07931 -0.00002 -0.00213 0.00175 -0.00038 0.07893 D44 2.66445 0.00003 -0.00234 0.00302 0.00067 2.66512 D45 -2.38031 -0.00052 0.00082 -0.00489 -0.00407 -2.38438 D46 0.20483 -0.00047 0.00060 -0.00362 -0.00301 0.20181 D47 -2.93013 0.00012 0.00123 0.00059 0.00183 -2.92830 D48 0.22927 0.00008 0.00159 -0.00077 0.00082 0.23009 D49 -0.30696 -0.00007 -0.00098 0.00112 0.00014 -0.30683 D50 2.85243 -0.00011 -0.00063 -0.00025 -0.00088 2.85156 D51 2.23589 0.00018 0.00003 0.00321 0.00324 2.23913 D52 -0.88789 0.00014 0.00038 0.00185 0.00222 -0.88567 D53 0.11526 0.00025 0.00220 -0.00291 -0.00071 0.11455 D54 3.12108 0.00018 -0.00138 0.00101 -0.00037 3.12071 D55 -2.46136 0.00015 0.00368 -0.00360 0.00009 -2.46127 D56 0.54446 0.00008 0.00011 0.00031 0.00042 0.54488 D57 1.28573 -0.00014 0.00223 -0.00421 -0.00198 1.28375 D58 -1.99164 -0.00020 -0.00134 -0.00030 -0.00165 -1.99328 D59 -0.20542 0.00013 0.00110 -0.00052 0.00058 -0.20484 D60 -2.55508 0.00009 0.00194 -0.00186 0.00008 -2.55500 D61 2.28485 0.00046 0.00242 0.00084 0.00326 2.28811 D62 -0.06481 0.00042 0.00326 -0.00049 0.00276 -0.06205 D63 3.13493 0.00006 0.00198 -0.00315 -0.00117 3.13376 D64 -0.19808 0.00012 0.00076 0.00012 0.00088 -0.19720 D65 -0.02470 0.00010 0.00163 -0.00179 -0.00016 -0.02486 D66 2.92547 0.00016 0.00042 0.00148 0.00189 2.92737 D67 -2.81752 -0.00003 -0.00104 0.00155 0.00051 -2.81701 D68 0.52404 -0.00003 0.00296 -0.00869 -0.00573 0.51831 D69 0.51147 -0.00006 0.00014 -0.00155 -0.00142 0.51006 D70 -2.43015 -0.00006 0.00414 -0.01179 -0.00765 -2.43781 D71 -0.27699 0.00001 -0.00098 0.00265 0.00167 -0.27532 D72 2.65074 0.00003 -0.00525 0.01364 0.00839 2.65913 D73 2.73866 -0.00013 -0.00308 0.00249 -0.00059 2.73808 D74 -0.26242 0.00002 0.00081 -0.00177 -0.00096 -0.26338 D75 -0.10362 -0.00002 0.00055 0.00393 0.00448 -0.09914 D76 3.02646 -0.00012 -0.00049 0.00190 0.00141 3.02787 D77 1.22248 0.00025 0.00092 0.00370 0.00462 1.22710 D78 -1.93062 0.00015 -0.00012 0.00167 0.00155 -1.92907 D79 -2.71290 0.00006 0.00021 0.00402 0.00423 -2.70867 D80 0.41718 -0.00004 -0.00082 0.00199 0.00116 0.41835 D81 0.00688 0.00016 0.00181 0.00157 0.00337 0.01025 D82 3.13976 0.00010 0.00070 0.00158 0.00228 -3.14114 D83 -3.12189 0.00003 0.00125 -0.00165 -0.00040 -3.12229 D84 0.01100 -0.00003 0.00014 -0.00163 -0.00149 0.00950 D85 -2.95894 -0.00002 -0.00073 0.00098 0.00025 -2.95869 D86 0.18348 -0.00002 -0.00072 0.00071 -0.00001 0.18346 D87 0.19172 0.00004 0.00042 0.00096 0.00138 0.19310 D88 -2.94905 0.00003 0.00043 0.00069 0.00112 -2.94793 D89 -3.13208 -0.00001 0.00022 -0.00078 -0.00056 -3.13265 D90 0.02216 -0.00000 0.00065 -0.00174 -0.00108 0.02108 D91 0.00869 -0.00000 0.00021 -0.00051 -0.00030 0.00838 D92 -3.12025 0.00000 0.00065 -0.00147 -0.00082 -3.12108 D93 3.13402 0.00000 -0.00033 0.00096 0.00063 3.13465 D94 -0.00694 0.00001 -0.00051 0.00146 0.00095 -0.00599 D95 -0.00676 -0.00000 -0.00033 0.00070 0.00037 -0.00639 D96 3.13546 0.00000 -0.00051 0.00120 0.00069 3.13616 D97 -0.00460 0.00000 0.00005 -0.00009 -0.00004 -0.00464 D98 -3.14012 0.00000 0.00013 -0.00020 -0.00007 -3.14020 D99 3.12453 -0.00000 -0.00039 0.00087 0.00048 3.12501 D100 -0.01099 0.00000 -0.00031 0.00076 0.00045 -0.01054 D101 -0.00150 0.00000 -0.00020 0.00052 0.00032 -0.00118 D102 -3.13974 0.00001 -0.00005 0.00029 0.00025 -3.13949 D103 3.13404 -0.00000 -0.00027 0.00062 0.00035 3.13439 D104 -0.00419 0.00000 -0.00012 0.00039 0.00027 -0.00392 D105 0.00340 -0.00000 0.00008 -0.00034 -0.00025 0.00315 D106 -3.13998 0.00000 0.00023 -0.00051 -0.00028 -3.14026 D107 -3.14156 -0.00001 -0.00007 -0.00011 -0.00018 3.14145 D108 -0.00175 -0.00000 0.00008 -0.00028 -0.00020 -0.00195 D109 0.00079 0.00000 0.00018 -0.00028 -0.00010 0.00069 D110 -3.14144 0.00000 0.00036 -0.00078 -0.00042 3.14132 D111 -3.13901 -0.00000 0.00003 -0.00011 -0.00008 -3.13908 D112 0.00195 -0.00000 0.00021 -0.00061 -0.00040 0.00155 Item Value Threshold Converged? Maximum Force 0.002023 0.000002 NO RMS Force 0.000363 0.000001 NO Maximum Displacement 0.184909 0.000006 NO RMS Displacement 0.027863 0.000004 NO Predicted change in Energy=-7.696518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650422 5.278263 7.277655 2 9 0 -1.123478 8.010684 3.889543 3 9 0 3.876851 9.686564 3.904543 4 8 0 3.111014 5.636995 4.854391 5 1 0 3.315457 5.400516 3.929658 6 7 0 5.297444 7.460085 0.950220 7 7 0 4.420987 6.029817 2.450666 8 7 0 4.988338 7.086144 3.082242 9 7 0 2.043451 7.519005 8.463877 10 7 0 -0.452534 9.382729 15.415535 11 6 0 4.629035 6.303336 1.175075 12 6 0 5.500914 7.925730 2.171148 13 6 0 4.947930 7.178216 4.532096 14 6 0 3.539430 6.932939 5.041262 15 6 0 2.428344 8.023324 4.919315 16 6 0 1.064692 7.549501 4.575376 17 6 0 0.110809 8.425997 4.211649 18 6 0 0.350246 9.848128 4.395787 19 6 0 1.637527 10.233384 4.328602 20 6 0 2.662646 9.387705 4.413825 21 6 0 3.073394 7.564779 6.286846 22 6 0 2.292648 6.897252 7.348067 23 6 0 1.005100 5.494990 8.851495 24 6 0 1.314289 6.736866 9.332260 25 6 0 0.935394 7.288894 10.647455 26 6 0 0.388445 6.476956 11.648898 27 6 0 0.027596 7.010708 12.875102 28 6 0 0.216430 8.376021 13.119183 29 6 0 0.768303 9.196644 12.129532 30 6 0 1.123369 8.652098 10.905832 31 6 0 -0.153491 8.933298 14.389086 32 1 0 4.286819 5.645622 0.389909 33 1 0 6.000247 8.844520 2.438125 34 1 0 0.844147 6.492133 4.636325 35 1 0 -0.466198 10.472543 4.751428 36 1 0 3.706698 8.344685 6.695901 37 1 0 0.435692 4.708732 9.324009 38 1 0 0.250494 5.415062 11.480568 39 1 0 -0.393803 6.375454 13.645258 40 1 0 0.914758 10.253243 12.321144 41 1 0 1.550943 9.280335 10.134229 42 1 0 5.320994 8.158080 4.816685 43 1 0 5.593205 6.408020 4.961199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.161390 0.000000 3 F 5.980635 5.273716 0.000000 4 O 2.852056 4.949368 4.229389 0.000000 5 H 3.741172 5.149634 4.322731 0.976140 0.000000 6 N 7.622175 7.083151 3.962741 4.831841 4.128819 7 N 5.616110 6.060965 3.972611 2.765544 1.950804 8 N 5.657880 6.233843 2.945126 2.960556 2.521504 9 N 2.565643 5.585312 5.370959 4.208330 5.163830 10 N 9.353832 11.626744 12.301985 11.758707 12.727182 11 C 6.867633 6.585953 4.411577 4.035562 3.182499 12 C 6.921834 6.844170 2.956818 4.260249 3.774293 13 C 4.692705 6.161807 2.798721 2.419401 2.487593 14 C 3.362701 4.922469 2.998072 1.377655 1.906344 15 C 3.701661 3.698111 2.427818 2.482906 2.940325 16 C 3.578255 2.339048 3.595176 2.814775 3.178212 17 C 4.656075 1.341529 3.983267 4.146430 4.416201 18 C 5.556913 2.409221 3.564318 5.056263 5.365725 19 C 5.766308 3.571599 2.343802 4.855349 5.131396 20 C 5.110150 4.062732 1.350177 3.803020 4.069184 21 C 2.869618 4.853825 3.289815 2.402019 3.209200 22 C 1.743140 4.987087 4.706147 2.911424 3.869351 23 C 1.714754 5.956553 7.091444 4.520163 5.437936 24 C 2.542029 6.098236 6.687867 4.948662 5.914272 25 C 3.988666 7.101359 7.737432 6.404817 7.372887 26 C 4.705021 8.052690 9.079956 7.367716 8.325430 27 C 6.079995 9.114010 10.121655 8.702089 9.665594 28 C 6.765789 9.333546 10.001290 9.175384 10.144209 29 C 6.298615 8.537139 8.806448 8.431315 9.388105 30 C 4.982391 7.395136 7.594066 7.047093 8.002815 31 C 8.196697 10.584540 11.257740 10.603444 11.572112 32 H 7.384211 6.863838 5.371213 4.616729 3.678783 33 H 7.420257 7.317742 2.714448 4.947143 4.614534 34 H 3.016651 2.595232 4.465107 2.432591 2.792558 35 H 6.151621 2.689909 4.494113 6.015777 6.379787 36 H 3.737600 5.596230 3.101818 3.328301 4.058731 37 H 2.446937 6.547314 8.123485 5.291173 6.153913 38 H 4.432042 8.139331 9.422970 7.220669 8.149261 39 H 6.777098 9.918688 11.139276 9.492545 10.445190 40 H 7.122389 8.959652 8.940598 9.049072 9.986459 41 H 4.917977 6.910907 6.662122 6.601851 7.527497 42 H 5.274734 6.512491 2.292121 3.352806 3.523231 43 H 4.710399 6.987904 3.848538 2.601377 2.695788 6 7 8 9 10 6 N 0.000000 7 N 2.250595 0.000000 8 N 2.186526 1.355213 0.000000 9 N 8.188222 6.635440 6.149937 0.000000 10 N 15.684520 14.250652 13.674338 7.617675 0.000000 11 C 1.354769 1.321071 2.092647 7.828776 15.430351 12 C 1.322456 2.199740 1.340795 7.191517 14.593841 13 C 3.609909 2.434921 1.453337 4.900106 12.348042 14 C 4.483873 2.881659 2.441426 3.780969 11.382566 15 C 4.929775 3.746855 3.287356 3.600889 10.968961 16 C 5.573683 4.253064 4.223641 4.009905 11.098277 17 C 6.202507 5.236447 5.182765 4.758065 11.258764 18 C 6.484554 5.910493 5.555704 4.984086 11.058748 19 C 5.700846 5.379988 4.763031 4.963178 11.314242 20 C 4.759668 4.268626 3.532582 4.503151 11.434247 21 C 5.782468 4.346078 3.763720 2.408805 9.953396 22 C 7.090700 5.409881 5.049722 1.301425 8.876805 23 C 9.204127 7.274953 7.189035 2.307608 7.766972 24 C 9.308446 7.583392 7.258330 1.377501 6.865020 25 C 10.634527 8.995665 8.584865 2.459421 5.389349 26 C 11.812135 10.053299 9.742573 3.737549 4.830975 27 C 13.045154 11.354862 10.977921 4.876571 3.508677 28 C 13.218900 11.704711 11.188167 5.073890 2.595035 29 C 12.186294 10.819027 10.203742 4.228179 3.510398 30 C 10.860848 9.446718 8.865594 2.844925 4.832672 31 C 14.576905 13.110375 12.557671 6.475715 1.159747 32 H 2.151183 2.100553 3.133031 8.586688 16.192495 33 H 2.150454 3.227502 2.128552 7.329591 14.503145 34 H 5.861413 4.217183 4.465685 4.140404 11.235137 35 H 7.532839 6.993990 6.633690 5.366936 10.719658 36 H 6.027092 4.887826 4.035475 2.563957 9.716418 37 H 10.066128 8.054235 8.083213 3.349978 7.729288 38 H 11.855044 9.965444 9.786295 4.091662 5.632104 39 H 13.954594 12.191003 11.876440 5.839060 3.490135 40 H 12.502303 11.294128 10.582149 4.860917 3.493214 41 H 10.084424 8.822707 8.146206 2.476878 5.649478 42 H 3.929034 3.307199 2.065915 4.944968 12.131324 43 H 4.157194 2.796410 2.087150 5.109187 12.437565 11 12 13 14 15 11 C 0.000000 12 C 2.093919 0.000000 13 C 3.483777 2.537448 0.000000 14 C 4.065838 3.615329 1.517657 0.000000 15 C 4.671266 4.123425 2.685602 1.561513 0.000000 16 C 5.081291 5.059835 3.901187 2.592591 1.484031 17 C 5.843017 5.785080 5.005736 3.830526 2.456401 18 C 6.422349 5.930768 5.318430 4.368736 2.814690 19 C 5.859960 4.990554 4.509349 3.875314 2.420475 20 C 4.885644 3.901632 3.180936 2.681102 1.473754 21 C 5.490124 4.791879 2.596626 1.472376 1.580030 22 C 6.627011 6.176668 3.880613 2.622421 2.680540 23 C 8.527235 8.411175 6.085751 4.796707 4.886731 24 C 8.815620 8.379902 6.036532 4.837599 4.729713 25 C 10.214709 9.648695 7.315074 6.191697 5.964887 26 C 11.301049 10.865727 8.481129 7.334677 7.199982 27 C 12.592229 12.056911 9.687285 8.585341 8.371591 28 C 12.900730 12.165032 9.877242 8.853115 8.500283 29 C 11.969821 11.098749 8.903053 7.940219 7.491305 30 C 10.606319 9.797205 7.577870 6.571609 6.159278 31 C 14.296830 13.500574 11.236773 10.247972 9.857510 32 H 1.079900 3.137791 4.465828 4.883734 5.442693 33 H 3.151688 1.079252 2.875526 4.060305 4.425963 34 H 5.132375 5.460566 4.162044 2.760948 2.221330 35 H 7.492262 6.982158 6.341410 5.353303 3.795422 36 H 5.957964 4.885502 2.753790 2.181476 2.212175 37 H 9.302259 9.336433 7.030013 5.737788 5.861614 38 H 11.232268 10.978874 8.570641 7.388215 7.388918 39 H 13.443941 12.992546 10.593784 9.476807 9.317837 40 H 12.394857 11.378601 9.294705 8.420809 7.877218 41 H 9.929935 8.991545 6.880576 5.950014 5.435554 42 H 4.144902 2.661809 1.086417 2.173793 2.897605 43 H 3.908365 3.177475 1.092571 2.121306 3.553492 16 17 18 19 20 16 C 0.000000 17 C 1.345525 0.000000 18 C 2.413788 1.453854 0.000000 19 C 2.755407 2.368796 1.345373 0.000000 20 C 2.441014 2.734526 2.357860 1.331655 0.000000 21 C 2.638985 3.718205 4.025583 3.608031 2.645748 22 C 3.101793 4.115168 4.603972 4.547102 3.866399 23 C 4.744444 5.560461 6.263543 6.580950 6.131362 24 C 4.832248 5.524689 5.914229 6.112833 5.747697 25 C 6.079044 6.587302 6.780519 7.006492 6.800482 26 C 7.186263 7.693407 7.998367 8.322121 8.123468 27 C 8.381605 8.778689 8.947281 9.274707 9.175337 28 C 8.625504 8.908301 8.847748 9.096353 9.098942 29 C 7.737325 7.982422 7.772388 7.917379 7.947149 30 C 6.426028 6.774104 6.664000 6.784157 6.712425 31 C 9.985377 10.193499 10.047721 10.301035 10.375112 32 H 5.614712 6.306762 7.014607 6.601485 5.730010 33 H 5.532144 6.164903 6.063181 4.953399 3.916378 34 H 1.081841 2.111389 3.400661 3.836809 3.426482 35 H 3.304359 2.193774 1.087638 2.159083 3.328740 36 H 3.479818 4.371331 4.337814 3.667800 2.717684 37 H 5.569123 6.329285 7.120960 7.544554 7.138770 38 H 7.273268 7.869081 8.357999 8.734456 8.458087 39 H 9.261120 9.667075 9.907865 10.286400 10.180123 40 H 8.205463 8.351591 7.955758 8.025181 8.144321 41 H 5.842351 6.154741 5.890143 5.883971 5.828417 42 H 4.306357 5.252036 5.267044 4.255942 2.956534 43 H 4.686071 5.889883 6.296240 5.539041 4.215011 21 22 23 24 25 21 C 0.000000 22 C 1.476939 0.000000 23 C 3.890924 2.425780 0.000000 24 C 3.613093 2.218092 1.367110 0.000000 25 C 4.864367 3.589078 2.539375 1.475816 0.000000 26 C 6.094581 4.722265 3.028199 2.508296 1.400458 27 C 7.279354 5.974232 4.409346 3.779192 2.421548 28 C 7.449912 6.308980 5.209176 4.270001 2.794315 29 C 6.489484 5.520257 4.950136 3.764749 2.421566 30 C 5.130292 4.135745 3.768504 2.486100 1.400149 31 C 8.827906 7.726903 6.620364 5.705276 4.229603 32 H 6.318973 7.345697 9.076937 9.486432 10.915568 33 H 5.001685 6.453346 8.792164 8.598227 9.770660 34 H 2.973941 3.100939 4.334496 4.725752 6.064390 35 H 4.831284 5.209268 6.614476 6.173284 6.845672 36 H 1.084736 2.126010 4.479506 3.906289 4.940607 37 H 4.933441 3.484574 1.079675 2.210278 2.942524 38 H 6.290056 4.841988 2.736393 2.737527 2.162038 39 H 8.220838 6.866142 5.070731 4.652972 3.404109 40 H 6.949842 6.155709 5.889618 4.632274 3.404267 41 H 4.479213 3.740576 4.033880 2.677385 2.146657 42 H 2.750470 4.143484 6.480639 6.201932 7.347574 43 H 3.073252 4.102458 6.084302 6.125638 7.403016 26 27 28 29 30 26 C 0.000000 27 C 1.385163 0.000000 28 C 2.407857 1.399756 0.000000 29 C 2.787831 2.425457 1.399070 0.000000 30 C 2.413193 2.787992 2.407837 1.385656 0.000000 31 C 3.719669 2.453833 1.435288 2.454514 3.720551 32 H 11.943754 13.262144 13.640292 12.759641 11.385559 33 H 11.042464 12.164124 12.155535 11.019101 9.773588 34 H 7.027380 8.295367 8.712172 7.966698 6.637027 35 H 8.016871 8.844332 8.653364 7.588698 6.611916 36 H 6.247511 7.314220 7.310370 6.235731 4.948900 37 H 2.921294 4.251575 5.282086 5.303107 4.304091 38 H 1.083967 2.130843 3.384302 3.871646 3.401563 39 H 2.146548 1.083635 2.156713 3.406909 3.871611 40 H 3.871597 3.407046 2.156036 1.083774 2.147160 41 H 3.391836 3.870940 3.392441 2.144939 1.082992 42 H 8.592750 9.709511 9.748618 8.676597 7.412275 43 H 8.474644 9.693766 9.966717 9.079708 7.768783 31 32 33 34 35 31 C 0.000000 32 H 15.049987 0.000000 33 H 13.442538 4.167010 0.000000 34 H 10.103015 5.531783 6.078747 0.000000 35 H 9.764810 8.056872 7.058097 4.192125 0.000000 36 H 8.627434 6.883822 4.861981 3.983465 5.071668 37 H 6.621865 9.773796 9.771613 5.032071 7.412383 38 H 4.582648 11.804567 11.251072 6.953860 8.448259 39 H 2.674621 14.076404 13.136970 9.094339 9.792425 40 H 2.675779 13.227068 11.203605 8.556131 7.697775 41 H 4.596666 10.753972 8.900351 6.204883 5.870670 42 H 11.054492 5.194065 2.567125 4.780175 6.233185 43 H 11.326368 4.815037 3.531022 4.760900 7.299364 36 37 38 39 40 36 H 0.000000 37 H 5.552170 0.000000 38 H 6.589467 2.276828 0.000000 39 H 8.305753 4.705232 2.454251 0.000000 40 H 6.563603 6.320912 4.955382 4.301495 0.000000 41 H 4.164711 4.774913 4.294663 4.954563 2.476667 42 H 2.484396 7.488668 8.811439 10.666787 8.951063 43 H 3.212285 6.965747 8.487208 10.547900 9.531128 41 42 43 41 H 0.000000 42 H 6.614304 0.000000 43 H 7.165913 1.776990 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3244750 0.0640715 0.0618373 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6501790261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6160492742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.023354 -0.021066 0.014007 Rot= 0.999999 0.000466 -0.000141 -0.000929 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2164 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1807 1313. Error on total polarization charges = 0.00590 SCF Done: E(RwB97XD) = -1754.30523214 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073873 -0.000430032 -0.000446112 2 9 0.000284769 0.000064690 0.000250368 3 9 0.000136465 0.000181281 0.000260231 4 8 0.000890953 -0.000225037 0.000309431 5 1 -0.000236755 0.000138858 -0.001153508 6 7 0.000459721 0.000701275 -0.000065475 7 7 -0.000834269 -0.000920663 0.001962726 8 7 0.000003331 -0.001323356 -0.000150505 9 7 -0.000251086 -0.000331074 0.000192918 10 7 0.000092274 -0.000124204 -0.000313655 11 6 0.000883334 0.001763328 0.001634833 12 6 -0.000205373 -0.001149253 -0.001761595 13 6 -0.000997493 0.000304099 -0.001140723 14 6 -0.000105208 -0.000226098 -0.000062459 15 6 0.000187518 0.000897460 -0.000289235 16 6 -0.000048758 -0.000372641 -0.000036088 17 6 -0.000225337 0.000272319 -0.000108911 18 6 0.000275015 -0.000746741 -0.000495549 19 6 0.000120142 0.000631577 0.000163615 20 6 -0.000507999 -0.000144289 0.000315380 21 6 -0.000292579 -0.000437381 0.000410557 22 6 -0.000400704 -0.000244531 0.000654671 23 6 0.000522827 0.000528565 -0.000440028 24 6 0.000194997 0.000546790 0.000000158 25 6 0.000044539 0.000159951 -0.000030741 26 6 0.000187906 0.000620057 -0.000223143 27 6 0.000225343 0.000614982 -0.000274842 28 6 -0.000058070 0.000007042 0.000147379 29 6 -0.000228294 -0.000739005 0.000153765 30 6 -0.000063967 -0.000593184 -0.000150909 31 6 -0.000203562 0.000236625 0.000673996 32 1 0.000015820 -0.000005060 -0.000142781 33 1 0.000013029 0.000233802 -0.000285147 34 1 -0.000166289 -0.000082422 -0.000050439 35 1 -0.000114483 0.000132596 0.000124568 36 1 0.000073095 0.000253264 0.000169623 37 1 -0.000151874 -0.000148568 0.000071129 38 1 0.000024004 -0.000333685 -0.000120531 39 1 -0.000110845 0.000008991 0.000309969 40 1 -0.000035602 0.000189173 0.000192664 41 1 0.000145033 0.000006015 -0.000322077 42 1 0.000084211 0.000454527 0.000113267 43 1 0.000300348 -0.000370044 -0.000046791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962726 RMS 0.000510603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232942 RMS 0.000432925 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.93D-05 DEPred=-7.70D-05 R=-5.10D-01 Trust test=-5.10D-01 RLast= 9.07D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00876 0.01008 0.01072 0.01089 0.01204 Eigenvalues --- 0.01431 0.01566 0.01612 0.01612 0.01638 Eigenvalues --- 0.01669 0.01746 0.01787 0.01865 0.02006 Eigenvalues --- 0.02028 0.02097 0.02102 0.02105 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02209 0.02213 Eigenvalues --- 0.02217 0.02231 0.02277 0.02381 0.02445 Eigenvalues --- 0.02491 0.02510 0.02544 0.02556 0.02610 Eigenvalues --- 0.02727 0.02930 0.04536 0.04759 0.05366 Eigenvalues --- 0.06372 0.09149 0.09226 0.11505 0.12712 Eigenvalues --- 0.13525 0.15749 0.15855 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16080 0.17491 0.18700 0.20527 0.20656 Eigenvalues --- 0.22017 0.22466 0.22926 0.23149 0.23185 Eigenvalues --- 0.23511 0.23806 0.24126 0.24225 0.24551 Eigenvalues --- 0.24726 0.24934 0.24993 0.24999 0.25000 Eigenvalues --- 0.25000 0.29265 0.30317 0.30521 0.31245 Eigenvalues --- 0.31617 0.33339 0.33673 0.34345 0.34853 Eigenvalues --- 0.34904 0.35019 0.35142 0.35190 0.35306 Eigenvalues --- 0.35389 0.35424 0.35512 0.35574 0.35742 Eigenvalues --- 0.35859 0.35935 0.35987 0.36812 0.40250 Eigenvalues --- 0.41850 0.41929 0.42530 0.45399 0.45855 Eigenvalues --- 0.46165 0.46773 0.47950 0.48407 0.48714 Eigenvalues --- 0.49621 0.49769 0.51727 0.53082 0.54169 Eigenvalues --- 0.54832 0.55733 0.56844 0.58108 0.60896 Eigenvalues --- 0.63737 0.64231 1.28183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.71328843D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37386 0.32903 0.29711 Iteration 1 RMS(Cart)= 0.01903030 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00021089 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29406 -0.00004 0.00012 -0.00018 -0.00007 3.29399 R2 3.24042 0.00018 0.00089 -0.00077 0.00012 3.24053 R3 2.53512 -0.00034 -0.00201 0.00213 0.00012 2.53525 R4 2.55146 0.00007 0.00153 -0.00168 -0.00015 2.55132 R5 1.84464 0.00101 0.00365 -0.00309 0.00057 1.84521 R6 2.60339 -0.00001 0.00072 -0.00093 -0.00020 2.60319 R7 2.56014 -0.00021 -0.00116 0.00092 -0.00024 2.55990 R8 2.49908 -0.00163 -0.00256 0.00175 -0.00081 2.49827 R9 2.56098 -0.00129 0.00020 -0.00139 -0.00120 2.55978 R10 2.49646 0.00022 0.00021 -0.00000 0.00021 2.49668 R11 2.53374 0.00083 0.00181 -0.00139 0.00042 2.53416 R12 2.74641 -0.00114 -0.00151 0.00106 -0.00045 2.74596 R13 2.45934 -0.00020 -0.00086 0.00087 0.00002 2.45935 R14 2.60310 -0.00090 -0.00108 0.00032 -0.00076 2.60234 R15 2.19160 -0.00035 -0.00036 0.00029 -0.00006 2.19154 R16 2.04072 0.00010 0.00060 -0.00061 -0.00002 2.04070 R17 2.03949 0.00013 0.00069 -0.00060 0.00009 2.03958 R18 2.86796 -0.00035 0.00011 -0.00020 -0.00009 2.86786 R19 2.05303 0.00047 0.00096 -0.00053 0.00043 2.05346 R20 2.06466 0.00042 0.00141 -0.00104 0.00037 2.06503 R21 2.95083 0.00059 -0.00225 0.00338 0.00113 2.95196 R22 2.78239 0.00065 0.00163 -0.00146 0.00017 2.78256 R23 2.80441 0.00019 0.00182 -0.00191 -0.00009 2.80432 R24 2.78499 0.00004 0.00209 -0.00276 -0.00066 2.78433 R25 2.98582 -0.00008 -0.00118 0.00182 0.00063 2.98646 R26 2.54267 -0.00003 0.00017 -0.00020 -0.00002 2.54265 R27 2.04438 0.00011 0.00051 -0.00050 0.00002 2.04440 R28 2.74739 -0.00023 0.00110 -0.00153 -0.00044 2.74695 R29 2.54239 0.00005 -0.00208 0.00257 0.00048 2.54287 R30 2.05534 0.00020 0.00066 -0.00051 0.00015 2.05549 R31 2.51646 0.00002 -0.00232 0.00283 0.00051 2.51697 R32 2.79101 0.00006 0.00014 -0.00012 0.00002 2.79103 R33 2.04985 0.00029 0.00096 -0.00073 0.00023 2.05008 R34 2.58346 0.00017 0.00006 0.00010 0.00017 2.58363 R35 2.04029 0.00022 0.00082 -0.00070 0.00013 2.04042 R36 2.78889 0.00005 -0.00025 0.00039 0.00014 2.78902 R37 2.64648 -0.00026 -0.00066 0.00051 -0.00015 2.64633 R38 2.64590 -0.00055 -0.00058 0.00009 -0.00049 2.64540 R39 2.61758 0.00044 0.00037 0.00003 0.00040 2.61798 R40 2.04840 0.00034 0.00114 -0.00089 0.00025 2.04865 R41 2.64516 -0.00042 -0.00055 0.00019 -0.00036 2.64480 R42 2.04777 0.00026 0.00089 -0.00071 0.00018 2.04795 R43 2.64386 -0.00026 -0.00035 0.00013 -0.00022 2.64364 R44 2.71230 0.00039 0.00059 -0.00022 0.00037 2.71267 R45 2.61851 0.00051 0.00041 0.00006 0.00046 2.61897 R46 2.04804 0.00021 0.00086 -0.00073 0.00013 2.04816 R47 2.04656 0.00029 0.00075 -0.00049 0.00026 2.04682 A1 1.55499 -0.00068 -0.00164 0.00063 -0.00101 1.55398 A2 1.86634 -0.00037 -0.00019 -0.00037 -0.00056 1.86578 A3 1.79601 -0.00101 -0.00120 -0.00133 -0.00253 1.79349 A4 1.79536 -0.00155 -0.00173 -0.00071 -0.00244 1.79292 A5 1.90863 0.00071 -0.00059 0.00148 0.00089 1.90952 A6 2.09747 -0.00223 -0.00228 0.00044 -0.00184 2.09563 A7 2.27687 0.00152 0.00289 -0.00194 0.00095 2.27781 A8 1.95044 0.00007 0.00040 -0.00056 -0.00016 1.95028 A9 1.99845 0.00159 0.00234 0.00076 0.00309 2.00154 A10 2.16000 -0.00090 -0.00184 0.00010 -0.00174 2.15826 A11 2.12473 -0.00069 -0.00049 -0.00085 -0.00135 2.12338 A12 1.92628 0.00027 0.00118 -0.00020 0.00099 1.92727 A13 2.21345 -0.00046 -0.00191 0.00077 -0.00114 2.21231 A14 2.14345 0.00020 0.00072 -0.00057 0.00015 2.14360 A15 1.92864 -0.00118 -0.00013 0.00005 -0.00007 1.92857 A16 1.88485 0.00105 0.00167 0.00048 0.00215 1.88700 A17 1.90787 -0.00048 -0.00331 0.00056 -0.00275 1.90512 A18 1.95689 0.00041 0.00151 -0.00067 0.00083 1.95772 A19 1.87804 0.00027 -0.00063 0.00001 -0.00062 1.87742 A20 1.90722 -0.00011 0.00073 -0.00041 0.00032 1.90754 A21 1.97701 -0.00119 -0.00332 0.00242 -0.00089 1.97612 A22 2.00976 0.00070 0.00269 -0.00119 0.00149 2.01126 A23 2.00424 0.00056 -0.00058 0.00030 -0.00029 2.00395 A24 2.11918 0.00024 0.00143 -0.00319 -0.00176 2.11743 A25 2.10391 0.00062 0.00191 0.00015 0.00206 2.10597 A26 2.03641 -0.00032 -0.00015 -0.00039 -0.00054 2.03587 A27 2.16534 0.00023 -0.00005 0.00051 0.00046 2.16580 A28 1.94140 0.00015 -0.00005 0.00067 0.00063 1.94203 A29 2.07495 -0.00001 0.00102 0.00010 0.00112 2.07607 A30 2.09513 -0.00025 -0.00144 -0.00045 -0.00189 2.09324 A31 2.10144 -0.00028 0.00027 -0.00071 -0.00043 2.10101 A32 2.07868 0.00030 0.00063 -0.00005 0.00058 2.07925 A33 2.10294 -0.00002 -0.00091 0.00078 -0.00014 2.10281 A34 2.11238 -0.00012 0.00062 -0.00128 -0.00066 2.11173 A35 2.07689 -0.00001 0.00008 -0.00033 -0.00024 2.07665 A36 2.07854 0.00011 -0.00105 0.00171 0.00066 2.07921 A37 2.01680 0.00039 -0.00109 0.00235 0.00127 2.01807 A38 2.07072 -0.00017 -0.00015 -0.00056 -0.00070 2.07003 A39 2.17752 -0.00025 -0.00005 -0.00098 -0.00101 2.17651 A40 2.15498 -0.00043 0.00387 -0.00537 -0.00151 2.15347 A41 2.06834 0.00001 0.00036 -0.00108 -0.00072 2.06762 A42 2.12654 -0.00017 0.00190 -0.00210 -0.00019 2.12635 A43 2.08001 0.00018 -0.00261 0.00388 0.00127 2.08128 A44 2.19102 -0.00014 0.00034 0.00020 0.00053 2.19156 A45 2.02947 0.00023 0.00139 -0.00106 0.00033 2.02980 A46 2.13797 0.00018 0.00215 -0.00170 0.00046 2.13842 A47 1.93486 -0.00017 -0.00023 -0.00095 -0.00118 1.93368 A48 1.94188 -0.00012 -0.00186 0.00147 -0.00038 1.94150 A49 1.99085 0.00047 0.00107 -0.00028 0.00079 1.99164 A50 2.19631 0.00014 0.00037 -0.00026 0.00012 2.19643 A51 2.09595 -0.00061 -0.00143 0.00050 -0.00093 2.09502 A52 1.93100 0.00047 0.00132 -0.00045 0.00087 1.93187 A53 2.10379 -0.00024 0.00029 -0.00096 -0.00067 2.10312 A54 2.24836 -0.00023 -0.00163 0.00143 -0.00020 2.24816 A55 1.99743 -0.00032 -0.00114 0.00060 -0.00054 1.99689 A56 2.07751 -0.00019 -0.00058 0.00033 -0.00025 2.07726 A57 2.20820 0.00051 0.00172 -0.00094 0.00078 2.20898 A58 2.11842 0.00042 0.00145 -0.00084 0.00061 2.11903 A59 2.08767 -0.00016 -0.00050 0.00028 -0.00023 2.08744 A60 2.07709 -0.00026 -0.00095 0.00057 -0.00038 2.07671 A61 2.10756 0.00015 0.00059 -0.00039 0.00021 2.10777 A62 2.10205 -0.00017 -0.00096 0.00071 -0.00025 2.10180 A63 2.07351 0.00001 0.00036 -0.00031 0.00004 2.07355 A64 2.08871 0.00022 0.00104 -0.00078 0.00026 2.08897 A65 2.09968 0.00010 0.00078 -0.00051 0.00027 2.09995 A66 2.09478 -0.00032 -0.00183 0.00129 -0.00053 2.09424 A67 2.09669 -0.00049 -0.00225 0.00168 -0.00057 2.09612 A68 2.09235 0.00020 0.00092 -0.00067 0.00025 2.09259 A69 2.09414 0.00029 0.00133 -0.00101 0.00032 2.09447 A70 2.08893 0.00034 0.00174 -0.00136 0.00038 2.08931 A71 2.09449 -0.00034 -0.00207 0.00157 -0.00050 2.09399 A72 2.09977 0.00000 0.00033 -0.00021 0.00011 2.09988 A73 2.10736 0.00004 -0.00019 0.00029 0.00010 2.10746 A74 2.07866 -0.00022 -0.00126 0.00083 -0.00043 2.07823 A75 2.09716 0.00019 0.00145 -0.00112 0.00033 2.09750 A76 3.14080 0.00003 0.00012 0.00029 0.00041 3.14121 A77 3.14176 -0.00000 -0.00004 0.00003 -0.00001 3.14175 D1 0.00935 0.00000 -0.00086 0.00340 0.00254 0.01189 D2 3.13713 -0.00001 0.00029 0.00067 0.00096 3.13809 D3 -0.01063 0.00001 0.00095 -0.00321 -0.00225 -0.01288 D4 3.12277 -0.00003 -0.00086 -0.00072 -0.00158 3.12120 D5 -0.83760 -0.00018 -0.00232 -0.00210 -0.00443 -0.84203 D6 1.71031 -0.00046 -0.00067 -0.00611 -0.00678 1.70353 D7 2.93290 -0.00039 -0.00034 -0.00611 -0.00644 2.92646 D8 -0.00805 -0.00002 -0.00040 0.00049 0.00009 -0.00796 D9 3.13401 0.00000 0.00009 -0.00046 -0.00037 3.13365 D10 0.00689 0.00002 0.00044 0.00029 0.00072 0.00762 D11 -3.13225 0.00006 0.00403 -0.00366 0.00038 -3.13188 D12 -0.00110 0.00001 0.00011 0.00115 0.00126 0.00016 D13 3.12038 0.00005 0.00078 0.00041 0.00119 3.12157 D14 0.00578 0.00001 0.00019 -0.00102 -0.00084 0.00495 D15 -3.13627 -0.00002 -0.00030 -0.00009 -0.00039 -3.13666 D16 -0.00387 -0.00003 -0.00036 -0.00094 -0.00131 -0.00518 D17 3.13539 -0.00007 -0.00381 0.00282 -0.00098 3.13441 D18 -3.12262 -0.00001 -0.00104 -0.00014 -0.00119 -3.12380 D19 0.01665 -0.00006 -0.00449 0.00362 -0.00086 0.01579 D20 -0.85032 0.00047 -0.00261 0.00659 0.00398 -0.84634 D21 -2.99652 0.00001 -0.00550 0.00708 0.00158 -2.99494 D22 1.21338 -0.00020 -0.00547 0.00697 0.00150 1.21488 D23 2.26634 0.00049 -0.00184 0.00572 0.00388 2.27022 D24 0.12014 0.00004 -0.00473 0.00621 0.00148 0.12162 D25 -1.95315 -0.00017 -0.00470 0.00611 0.00140 -1.95175 D26 -0.00528 -0.00002 0.00049 -0.00256 -0.00207 -0.00735 D27 -3.13393 -0.00001 -0.00060 -0.00000 -0.00060 -3.13453 D28 -0.00327 0.00002 0.00027 -0.00000 0.00027 -0.00300 D29 -3.13586 0.00004 0.00031 0.00111 0.00142 -3.13444 D30 1.18389 -0.00124 -0.01642 -0.00907 -0.02548 1.15840 D31 -1.32244 -0.00106 -0.01851 -0.00571 -0.02423 -1.34667 D32 -2.62629 -0.00109 -0.01969 -0.00468 -0.02437 -2.65066 D33 -2.99561 -0.00044 -0.01336 -0.00888 -0.02223 -3.01785 D34 0.78124 -0.00026 -0.01545 -0.00552 -0.02098 0.76027 D35 -0.52261 -0.00029 -0.01663 -0.00449 -0.02112 -0.54373 D36 -0.89795 -0.00014 -0.01196 -0.00978 -0.02174 -0.91969 D37 2.87891 0.00004 -0.01406 -0.00642 -0.02048 2.85842 D38 1.57506 0.00000 -0.01524 -0.00539 -0.02063 1.55443 D39 -0.03444 0.00007 -0.00358 0.00102 -0.00256 -0.03700 D40 -2.58261 -0.00009 -0.00310 -0.00070 -0.00379 -2.58640 D41 2.46090 -0.00075 -0.00346 -0.00120 -0.00466 2.45624 D42 -0.08727 -0.00090 -0.00297 -0.00293 -0.00590 -0.09317 D43 0.07893 -0.00016 -0.00118 -0.00010 -0.00128 0.07765 D44 2.66512 -0.00025 -0.00198 0.00160 -0.00039 2.66473 D45 -2.38438 0.00031 0.00309 -0.00530 -0.00221 -2.38659 D46 0.20181 0.00022 0.00229 -0.00361 -0.00132 0.20049 D47 -2.92830 -0.00001 -0.00032 0.00170 0.00138 -2.92691 D48 0.23009 -0.00001 0.00055 0.00019 0.00074 0.23083 D49 -0.30683 0.00018 -0.00074 0.00321 0.00247 -0.30436 D50 2.85156 0.00018 0.00013 0.00170 0.00183 2.85338 D51 2.23913 -0.00007 -0.00201 0.00356 0.00155 2.24068 D52 -0.88567 -0.00008 -0.00114 0.00205 0.00091 -0.88476 D53 0.11455 -0.00025 0.00191 -0.00571 -0.00380 0.11076 D54 3.12071 -0.00009 -0.00069 -0.00023 -0.00092 3.11979 D55 -2.46127 -0.00026 0.00241 -0.00704 -0.00463 -2.46590 D56 0.54488 -0.00009 -0.00019 -0.00156 -0.00175 0.54313 D57 1.28375 -0.00010 0.00273 -0.00761 -0.00488 1.27887 D58 -1.99328 0.00007 0.00013 -0.00213 -0.00200 -1.99528 D59 -0.20484 -0.00017 0.00037 -0.00242 -0.00205 -0.20690 D60 -2.55500 0.00003 0.00124 -0.00169 -0.00045 -2.55545 D61 2.28811 -0.00030 -0.00043 -0.00164 -0.00207 2.28604 D62 -0.06205 -0.00010 0.00045 -0.00090 -0.00046 -0.06251 D63 3.13376 0.00009 0.00206 -0.00077 0.00128 3.13504 D64 -0.19720 0.00001 -0.00004 -0.00012 -0.00016 -0.19736 D65 -0.02486 0.00009 0.00119 0.00076 0.00195 -0.02291 D66 2.92737 0.00002 -0.00091 0.00141 0.00050 2.92786 D67 -2.81701 -0.00018 -0.00101 -0.00296 -0.00397 -2.82098 D68 0.51831 -0.00001 0.00556 -0.00710 -0.00153 0.51678 D69 0.51006 -0.00009 0.00098 -0.00348 -0.00251 0.50755 D70 -2.43781 0.00008 0.00756 -0.00763 -0.00007 -2.43787 D71 -0.27532 0.00017 -0.00170 0.00490 0.00320 -0.27212 D72 2.65913 0.00001 -0.00876 0.00942 0.00066 2.65979 D73 2.73808 0.00014 -0.00169 0.00367 0.00199 2.74006 D74 -0.26338 -0.00005 0.00114 -0.00210 -0.00096 -0.26434 D75 -0.09914 -0.00002 -0.00244 0.00603 0.00359 -0.09555 D76 3.02787 -0.00002 -0.00121 0.00315 0.00194 3.02981 D77 1.22710 0.00019 -0.00228 0.00676 0.00449 1.23159 D78 -1.92907 0.00019 -0.00105 0.00388 0.00283 -1.92624 D79 -2.70867 -0.00003 -0.00251 0.00507 0.00256 -2.70611 D80 0.41835 -0.00003 -0.00128 0.00219 0.00091 0.41925 D81 0.01025 -0.00002 -0.00091 0.00255 0.00164 0.01189 D82 -3.14114 -0.00004 -0.00096 0.00135 0.00039 -3.14075 D83 -3.12229 0.00003 0.00109 -0.00019 0.00090 -3.12139 D84 0.00950 0.00001 0.00103 -0.00139 -0.00035 0.00915 D85 -2.95869 0.00000 -0.00064 0.00073 0.00008 -2.95861 D86 0.18346 0.00000 -0.00047 0.00041 -0.00007 0.18339 D87 0.19310 0.00003 -0.00058 0.00197 0.00139 0.19449 D88 -2.94793 0.00002 -0.00041 0.00165 0.00124 -2.94669 D89 -3.13265 0.00001 0.00050 -0.00052 -0.00003 -3.13267 D90 0.02108 0.00002 0.00112 -0.00093 0.00019 0.02127 D91 0.00838 0.00001 0.00033 -0.00021 0.00013 0.00851 D92 -3.12108 0.00002 0.00095 -0.00061 0.00034 -3.12074 D93 3.13465 -0.00001 -0.00062 0.00055 -0.00006 3.13459 D94 -0.00599 -0.00001 -0.00094 0.00091 -0.00002 -0.00601 D95 -0.00639 -0.00001 -0.00045 0.00024 -0.00021 -0.00660 D96 3.13616 -0.00001 -0.00077 0.00060 -0.00017 3.13599 D97 -0.00464 -0.00000 0.00006 -0.00005 0.00000 -0.00464 D98 -3.14020 0.00001 0.00013 -0.00003 0.00010 -3.14010 D99 3.12501 -0.00001 -0.00056 0.00035 -0.00021 3.12480 D100 -0.01054 -0.00001 -0.00049 0.00037 -0.00011 -0.01066 D101 -0.00118 -0.00001 -0.00034 0.00028 -0.00005 -0.00124 D102 -3.13949 0.00000 -0.00019 0.00030 0.00011 -3.13938 D103 3.13439 -0.00001 -0.00040 0.00025 -0.00015 3.13424 D104 -0.00392 -0.00000 -0.00025 0.00027 0.00002 -0.00390 D105 0.00315 0.00000 0.00021 -0.00024 -0.00003 0.00311 D106 -3.14026 0.00001 0.00033 -0.00022 0.00011 -3.14015 D107 3.14145 -0.00001 0.00006 -0.00026 -0.00020 3.14125 D108 -0.00195 -0.00000 0.00018 -0.00024 -0.00006 -0.00201 D109 0.00069 0.00001 0.00018 -0.00002 0.00017 0.00086 D110 3.14132 0.00001 0.00051 -0.00038 0.00012 3.14145 D111 -3.13908 0.00000 0.00007 -0.00004 0.00003 -3.13906 D112 0.00155 0.00000 0.00039 -0.00041 -0.00001 0.00153 Item Value Threshold Converged? Maximum Force 0.002233 0.000002 NO RMS Force 0.000433 0.000001 NO Maximum Displacement 0.125623 0.000006 NO RMS Displacement 0.019001 0.000004 NO Predicted change in Energy=-8.451845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659070 5.280396 7.273451 2 9 0 -1.123161 8.025855 3.890485 3 9 0 3.876148 9.710760 3.925153 4 8 0 3.114633 5.652087 4.848203 5 1 0 3.313209 5.421901 3.920291 6 7 0 5.298355 7.410919 0.939203 7 7 0 4.428358 6.005427 2.469850 8 7 0 4.988664 7.078018 3.078528 9 7 0 2.044943 7.520592 8.464381 10 7 0 -0.459628 9.371360 15.416351 11 6 0 4.637514 6.255188 1.189459 12 6 0 5.496245 7.902274 2.150469 13 6 0 4.946327 7.198227 4.526026 14 6 0 3.540141 6.948281 5.039155 15 6 0 2.427489 8.038520 4.922632 16 6 0 1.064876 7.564386 4.575224 17 6 0 0.110622 8.441593 4.214240 18 6 0 0.347582 9.863080 4.404622 19 6 0 1.634400 10.251844 4.343959 20 6 0 2.660157 9.406255 4.426560 21 6 0 3.074099 7.574158 6.287848 22 6 0 2.295135 6.901629 7.347234 23 6 0 1.011090 5.494024 8.846691 24 6 0 1.317428 6.735415 9.330769 25 6 0 0.936172 7.284793 10.646472 26 6 0 0.390708 6.470852 11.646986 27 6 0 0.027765 7.002665 12.873652 28 6 0 0.212856 8.368002 13.119374 29 6 0 0.763267 9.190485 12.130616 30 6 0 1.120584 8.647917 10.906417 31 6 0 -0.159116 8.923228 14.389798 32 1 0 4.300645 5.579145 0.417674 33 1 0 5.988789 8.830028 2.398573 34 1 0 0.845237 6.506518 4.630695 35 1 0 -0.470811 10.484180 4.761834 36 1 0 3.705974 8.353973 6.699598 37 1 0 0.442550 4.705664 9.316898 38 1 0 0.255713 5.408608 11.477627 39 1 0 -0.392445 6.365816 13.643275 40 1 0 0.906974 10.247299 12.323499 41 1 0 1.547239 9.277751 10.135413 42 1 0 5.310980 8.186201 4.793856 43 1 0 5.598222 6.440685 4.967958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169411 0.000000 3 F 5.979520 5.275717 0.000000 4 O 2.852832 4.950847 4.231401 0.000000 5 H 3.741642 5.144204 4.325649 0.976442 0.000000 6 N 7.609613 7.093946 4.028379 4.810656 4.096813 7 N 5.591888 6.076158 4.018997 2.739943 1.920375 8 N 5.649339 6.237954 2.980905 2.945679 2.501688 9 N 2.566259 5.586832 5.362345 4.208598 5.163502 10 N 9.355836 11.623091 12.286650 11.759850 12.727604 11 C 6.843705 6.604254 4.472659 4.008653 3.147315 12 C 6.916871 6.845397 3.007465 4.244195 3.748356 13 C 4.693877 6.158536 2.796275 2.418564 2.487835 14 C 3.363384 4.922092 2.997531 1.377548 1.906093 15 C 3.704601 3.697648 2.426924 2.484507 2.938688 16 C 3.584704 2.338659 3.596215 2.816542 3.173985 17 C 4.663650 1.341594 3.984161 4.148173 4.411520 18 C 5.563378 2.408904 3.564249 5.058241 5.362238 19 C 5.770427 3.572787 2.343843 4.858304 5.130911 20 C 5.111720 4.062804 1.350098 3.805011 4.069135 21 C 2.869680 4.854726 3.284917 2.401787 3.208538 22 C 1.743105 4.989763 4.701219 2.911715 3.869109 23 C 1.714817 5.960635 7.085969 4.520816 5.438232 24 C 2.542903 6.100688 6.679850 4.949439 5.914536 25 C 3.989669 7.101646 7.726894 6.405571 7.373071 26 C 4.706775 8.054386 9.070391 7.369775 8.327252 27 C 6.081908 9.114210 10.110364 8.704059 9.667245 28 C 6.767544 9.331366 9.987813 9.176534 10.144694 29 C 6.299469 8.533155 8.791492 8.431058 9.386899 30 C 4.982830 7.392202 7.580291 7.046501 8.001296 31 C 8.198684 10.581599 11.243325 10.604709 11.572680 32 H 7.353153 6.889446 5.436253 4.587105 3.642538 33 H 7.423664 7.311109 2.751252 4.935663 4.592351 34 H 3.024873 2.594395 4.466697 2.434650 2.787822 35 H 6.158245 2.688526 4.493803 6.017640 6.376023 36 H 3.737111 5.596367 3.093117 3.328294 4.059047 37 H 2.446613 6.551417 8.118589 5.291973 6.154433 38 H 4.434066 8.143463 9.415727 7.223708 8.152409 39 H 6.779491 9.920009 11.128855 9.495383 10.447931 40 H 7.123114 8.953881 8.923905 9.048192 9.984405 41 H 4.917538 6.906331 6.646702 6.599755 7.524226 42 H 5.284746 6.499227 2.266643 3.353897 3.520733 43 H 4.709404 6.989327 3.840100 2.608533 2.712345 6 7 8 9 10 6 N 0.000000 7 N 2.252816 0.000000 8 N 2.187108 1.354579 0.000000 9 N 8.199086 6.626522 6.153761 0.000000 10 N 15.703041 14.241973 13.680832 7.617618 0.000000 11 C 1.354641 1.321184 2.090200 7.826056 15.430354 12 C 1.322026 2.200095 1.341018 7.205738 14.615549 13 C 3.610326 2.432884 1.453097 4.902305 12.350953 14 C 4.484969 2.877365 2.441128 3.780917 11.382252 15 C 4.950097 3.762059 3.298924 3.599803 10.964946 16 C 5.582700 4.263328 4.227619 4.010984 11.095914 17 C 6.220991 5.255535 5.190807 4.759574 11.255085 18 C 6.521685 5.939492 5.572678 4.984970 11.052219 19 C 5.752198 5.417614 4.788065 4.960460 11.303012 20 C 4.806569 4.303589 3.558064 4.498691 11.424088 21 C 5.794995 4.344197 3.769808 2.408179 9.952222 22 C 7.095178 5.398397 5.050551 1.301434 8.876877 23 C 9.196928 7.252817 7.183442 2.306944 7.768988 24 C 9.312489 7.568552 7.258503 1.377101 6.865889 25 C 10.643101 8.982722 8.587155 2.458962 5.390154 26 C 11.816316 10.036885 9.743116 3.737301 4.831576 27 C 13.052848 11.340141 10.980011 4.876364 3.509072 28 C 13.233853 11.694639 11.193346 5.073816 2.595200 29 C 12.205802 10.812396 10.210622 4.227590 3.510589 30 C 10.877926 9.439268 8.871441 2.844088 4.833213 31 C 14.594162 13.101284 12.563808 6.475788 1.159715 32 H 2.150072 2.099870 3.130517 8.579447 16.186457 33 H 2.149495 3.227754 2.128879 7.352725 14.537457 34 H 5.854512 4.214155 4.461370 4.143041 11.235674 35 H 7.572365 7.022413 6.651415 5.368494 10.712479 36 H 6.050386 4.891654 4.047901 2.562813 9.714376 37 H 10.054005 8.028582 8.075425 3.349368 7.732138 38 H 11.853094 9.945210 9.784304 4.091634 5.632820 39 H 13.959616 12.174377 11.877603 5.839119 3.490215 40 H 12.527229 11.291059 10.591224 4.860319 3.492936 41 H 10.105751 8.818720 8.153641 2.475412 5.650184 42 H 3.931866 3.306932 2.067439 4.958103 12.146683 43 H 4.154773 2.792593 2.085114 5.100683 12.428005 11 12 13 14 15 11 C 0.000000 12 C 2.091375 0.000000 13 C 3.481000 2.537984 0.000000 14 C 4.062605 3.616760 1.517608 0.000000 15 C 4.690529 4.137719 2.684760 1.562112 0.000000 16 C 5.093245 5.062671 3.898994 2.592635 1.483985 17 C 5.867062 5.792664 5.002721 3.830414 2.456046 18 C 6.462018 5.952706 5.316450 4.369339 2.814848 19 C 5.911245 5.024513 4.508501 3.876684 2.421292 20 C 4.931327 3.935219 3.179914 2.681657 1.473404 21 C 5.493407 4.805451 2.598188 1.472465 1.580365 22 C 6.619880 6.185044 3.882783 2.622870 2.681181 23 C 8.506675 8.411639 6.087573 4.796696 4.886603 24 C 8.805368 8.389325 6.038929 4.837739 4.728846 25 C 10.207600 9.662175 7.317698 6.191599 5.962757 26 C 11.289009 10.876549 8.484740 7.335550 7.198819 27 C 12.582880 12.070635 9.690891 8.585982 8.369611 28 C 12.898234 12.183923 9.880271 8.853044 8.497043 29 C 11.972246 11.120428 8.904880 7.938976 7.486768 30 C 10.607224 9.816772 7.579400 6.570219 6.155083 31 C 14.295980 13.521341 11.239893 10.247900 9.853957 32 H 1.079892 3.135118 4.462833 4.879650 5.463688 33 H 3.149238 1.079297 2.876727 4.063191 4.436239 34 H 5.127049 5.452663 4.160332 2.761250 2.221662 35 H 7.532677 7.006514 6.340227 5.354179 3.795688 36 H 5.969446 4.909550 2.756563 2.181867 2.211706 37 H 9.276530 9.333588 7.032023 5.737899 5.861526 38 H 11.214422 10.985328 8.574926 7.389992 7.389249 39 H 13.431688 13.004690 10.598096 9.478153 9.316629 40 H 12.402448 11.403995 9.295903 8.418953 7.871690 41 H 9.935581 9.013652 6.880658 5.947264 5.429882 42 H 4.144158 2.665040 1.086645 2.174509 2.890140 43 H 3.903130 3.175671 1.092767 2.120948 3.550870 16 17 18 19 20 16 C 0.000000 17 C 1.345512 0.000000 18 C 2.414045 1.453623 0.000000 19 C 2.756859 2.369754 1.345629 0.000000 20 C 2.441210 2.734188 2.357366 1.331924 0.000000 21 C 2.640105 3.719475 4.027356 3.608523 2.644300 22 C 3.104323 4.118159 4.606747 4.547546 3.864807 23 C 4.747075 5.564046 6.265850 6.580271 6.128828 24 C 4.833858 5.526870 5.915219 6.110157 5.743481 25 C 6.079045 6.587361 6.778989 7.000899 6.794117 26 C 7.187498 7.694672 7.997556 8.317264 8.117977 27 C 8.381828 8.778542 8.944759 9.267907 9.168430 28 C 8.624050 8.906025 8.843094 9.087220 9.090230 29 C 7.734282 7.978458 7.766348 7.906794 7.937080 30 C 6.423484 6.771102 6.659391 6.775134 6.703276 31 C 9.983510 10.190521 10.042102 10.290812 10.365700 32 H 5.629974 6.337493 7.062193 6.660232 5.780063 33 H 5.530332 6.164444 6.075742 4.976624 3.940121 34 H 1.081852 2.111305 3.400777 3.838289 3.426964 35 H 3.304294 2.193190 1.087719 2.158822 3.328257 36 H 3.480203 4.371640 4.338562 3.666384 2.714357 37 H 5.571629 6.332808 7.123090 7.543921 7.136438 38 H 7.276351 7.872537 8.359316 8.731949 8.454589 39 H 9.262284 9.667918 9.906119 10.280399 10.174010 40 H 8.201142 8.345947 7.947902 8.012630 8.132813 41 H 5.838150 6.150067 5.884195 5.873449 5.817741 42 H 4.296959 5.238788 5.253451 4.241053 2.941139 43 H 4.687021 5.889438 6.292802 5.534093 4.209506 21 22 23 24 25 21 C 0.000000 22 C 1.476949 0.000000 23 C 3.889812 2.424560 0.000000 24 C 3.612305 2.217645 1.367197 0.000000 25 C 4.863339 3.588672 2.540015 1.475888 0.000000 26 C 6.094114 4.722317 3.029970 2.508718 1.400378 27 C 7.278706 5.974318 4.411274 3.779772 2.421803 28 C 7.448936 6.309021 5.210830 4.270708 2.794955 29 C 6.487711 5.519623 4.950698 3.764785 2.421620 30 C 5.128387 4.134837 3.768488 2.485774 1.399888 31 C 8.826962 7.727091 6.622301 5.706180 4.230440 32 H 6.320082 7.334155 9.048577 9.469942 10.902166 33 H 5.019869 6.469238 8.802535 8.617677 9.795128 34 H 2.975540 3.104496 4.339041 4.729276 6.066593 35 H 4.833563 5.212429 6.616928 6.174642 6.844314 36 H 1.084857 2.125842 4.477914 3.904861 4.938903 37 H 4.932388 3.483376 1.079743 2.210316 2.943354 38 H 6.290207 4.842365 2.738560 2.738002 2.161924 39 H 8.220664 6.866609 5.073180 4.653813 3.404493 40 H 6.947747 6.154975 5.890048 4.632303 3.404367 41 H 4.476303 3.738884 4.032970 2.676515 2.146268 42 H 2.758667 4.155139 6.493253 6.215851 7.362377 43 H 3.065627 4.096804 6.081325 6.119328 7.395455 26 27 28 29 30 26 C 0.000000 27 C 1.385375 0.000000 28 C 2.408057 1.399565 0.000000 29 C 2.787311 2.424793 1.398954 0.000000 30 C 2.412628 2.787673 2.408216 1.385901 0.000000 31 C 3.720145 2.454015 1.435485 2.454816 3.721206 32 H 11.923933 13.245199 13.631615 12.757266 11.381734 33 H 11.065142 12.190174 12.186486 11.052089 9.803876 34 H 7.031088 8.298238 8.713363 7.966129 6.636723 35 H 8.015880 8.841442 8.648357 7.582582 6.607594 36 H 6.246101 7.312606 7.308598 6.233397 4.946511 37 H 2.923676 4.254263 5.284344 5.304101 4.304376 38 H 1.084098 2.131165 3.384551 3.871253 3.401089 39 H 2.146982 1.083731 2.156295 3.406253 3.871387 40 H 3.871144 3.406366 2.155685 1.083841 2.147504 41 H 3.391327 3.870758 3.392970 2.145475 1.083130 42 H 8.609116 9.726059 9.764126 8.690128 7.425361 43 H 8.469269 9.687405 9.958027 9.068730 7.757989 31 32 33 34 35 31 C 0.000000 32 H 15.043026 0.000000 33 H 13.475715 4.164376 0.000000 34 H 10.103925 5.527152 6.069365 0.000000 35 H 9.758658 8.105423 7.074437 4.191775 0.000000 36 H 8.625669 6.893176 4.892513 3.984629 5.073287 37 H 6.624512 9.738792 9.779283 5.036440 7.414451 38 H 4.583163 11.777653 11.269582 6.959412 8.449328 39 H 2.674340 14.055620 13.161907 9.098255 9.790151 40 H 2.675688 13.230923 11.240002 8.554326 7.689810 41 H 4.597513 10.756179 8.932330 6.202779 5.865437 42 H 11.070107 5.193119 2.571249 4.773973 6.221804 43 H 11.317289 4.809474 3.530332 4.765391 7.295581 36 37 38 39 40 36 H 0.000000 37 H 5.550708 0.000000 38 H 6.588554 2.279865 0.000000 39 H 8.304484 4.708594 2.454871 0.000000 40 H 6.561048 6.321792 4.955056 4.300722 0.000000 41 H 4.161530 4.774336 4.294164 4.954476 2.477434 42 H 2.497207 7.501577 8.828563 10.684337 8.963198 43 H 3.199976 6.964520 8.484301 10.542998 9.518513 41 42 43 41 H 0.000000 42 H 6.624912 0.000000 43 H 7.152761 1.777538 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3235740 0.0641117 0.0617906 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.7111164713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.6770377226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.013419 0.013329 -0.008237 Rot= 1.000000 -0.000315 0.000129 0.000627 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2035 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1928 11. Error on total polarization charges = 0.00590 SCF Done: E(RwB97XD) = -1754.30532102 A.U. after 11 cycles NFock= 11 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 -0.000122915 -0.000043164 -0.000377462 2 9 0.000264012 0.000092086 0.000136183 3 9 0.000340767 0.000206495 -0.000187440 4 8 0.000118091 0.000416353 0.001128404 5 1 0.000211458 -0.000393933 -0.001125234 6 7 -0.000004585 -0.000060556 0.000399235 7 7 -0.000027300 -0.000115628 0.000084652 8 7 -0.000189528 -0.000082395 0.000712499 9 7 -0.000230215 -0.000226514 -0.000080421 10 7 0.000071907 -0.000116549 -0.000254159 11 6 0.000238697 0.000691473 0.000119718 12 6 0.000006169 -0.000490515 -0.000811608 13 6 -0.000197301 -0.000127356 -0.000177248 14 6 -0.000278357 -0.000267270 -0.000132330 15 6 -0.000252065 0.000572902 -0.000240961 16 6 0.000149245 -0.000225179 0.000051684 17 6 -0.000367743 0.000273785 -0.000103433 18 6 0.000294744 -0.000736971 -0.000201946 19 6 0.000123462 0.000540918 0.000010211 20 6 -0.000577595 -0.000240990 0.000289124 21 6 0.000089025 -0.000270707 0.000141683 22 6 -0.000005165 -0.000192370 0.000456943 23 6 0.000475325 0.000229135 -0.000153367 24 6 -0.000032701 0.000332228 0.000010438 25 6 0.000019207 0.000012465 -0.000013540 26 6 0.000108836 0.000457768 -0.000087477 27 6 0.000182233 0.000350872 -0.000303423 28 6 -0.000049464 0.000049909 0.000158915 29 6 -0.000120536 -0.000573877 0.000002971 30 6 -0.000055500 -0.000267830 -0.000037000 31 6 -0.000140517 0.000193274 0.000466614 32 1 -0.000022676 -0.000063706 -0.000173005 33 1 -0.000002033 0.000246955 -0.000083596 34 1 -0.000124438 -0.000099145 0.000036188 35 1 -0.000122449 0.000124448 0.000043503 36 1 0.000065789 0.000214695 0.000119946 37 1 -0.000114200 -0.000120488 0.000118325 38 1 0.000018123 -0.000258545 -0.000097533 39 1 -0.000083858 -0.000013188 0.000220767 40 1 -0.000021159 0.000158960 0.000133356 41 1 0.000097415 0.000008502 -0.000209312 42 1 0.000011834 0.000102930 0.000005485 43 1 0.000255960 -0.000289279 0.000003651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128404 RMS 0.000289732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205236 RMS 0.000160797 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.89D-05 DEPred=-8.45D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 2.5227D-01 2.1383D-01 Trust test= 1.05D+00 RLast= 7.13D-02 DXMaxT set to 2.14D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00840 0.01037 0.01088 0.01098 0.01176 Eigenvalues --- 0.01447 0.01584 0.01612 0.01612 0.01631 Eigenvalues --- 0.01673 0.01786 0.01789 0.01864 0.02003 Eigenvalues --- 0.02091 0.02098 0.02104 0.02130 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02213 Eigenvalues --- 0.02217 0.02232 0.02330 0.02385 0.02456 Eigenvalues --- 0.02495 0.02535 0.02550 0.02589 0.02673 Eigenvalues --- 0.02731 0.02913 0.04547 0.04862 0.05449 Eigenvalues --- 0.06450 0.09167 0.09237 0.11516 0.12615 Eigenvalues --- 0.13414 0.15745 0.15933 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16079 Eigenvalues --- 0.16244 0.17455 0.18366 0.20394 0.20642 Eigenvalues --- 0.22015 0.22485 0.23018 0.23156 0.23336 Eigenvalues --- 0.23571 0.23794 0.24206 0.24429 0.24548 Eigenvalues --- 0.24714 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25356 0.29442 0.30276 0.30525 0.30581 Eigenvalues --- 0.32223 0.33355 0.33762 0.34423 0.34897 Eigenvalues --- 0.35013 0.35048 0.35199 0.35300 0.35372 Eigenvalues --- 0.35383 0.35427 0.35523 0.35554 0.35746 Eigenvalues --- 0.35874 0.35946 0.36128 0.36350 0.40199 Eigenvalues --- 0.41924 0.42127 0.42542 0.45765 0.45902 Eigenvalues --- 0.46744 0.47488 0.47949 0.48253 0.48958 Eigenvalues --- 0.49624 0.50663 0.51841 0.53448 0.54264 Eigenvalues --- 0.55091 0.56023 0.57052 0.58124 0.60685 Eigenvalues --- 0.62658 0.64293 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.12013731D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86304 0.13813 0.15453 -0.15570 Iteration 1 RMS(Cart)= 0.00529491 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29399 -0.00008 -0.00001 -0.00019 -0.00020 3.29379 R2 3.24053 0.00015 -0.00020 0.00049 0.00029 3.24082 R3 2.53525 -0.00031 0.00036 -0.00052 -0.00016 2.53508 R4 2.55132 0.00042 -0.00030 0.00066 0.00037 2.55168 R5 1.84521 0.00121 -0.00097 0.00235 0.00138 1.84659 R6 2.60319 -0.00012 -0.00008 -0.00020 -0.00027 2.60291 R7 2.55990 -0.00042 0.00037 -0.00089 -0.00052 2.55938 R8 2.49827 -0.00060 0.00071 -0.00132 -0.00061 2.49766 R9 2.55978 -0.00006 0.00026 -0.00050 -0.00024 2.55955 R10 2.49668 0.00018 -0.00012 0.00034 0.00021 2.49689 R11 2.53416 0.00042 -0.00048 0.00093 0.00045 2.53461 R12 2.74596 -0.00026 0.00017 -0.00065 -0.00048 2.74548 R13 2.45935 -0.00023 0.00016 -0.00034 -0.00018 2.45917 R14 2.60234 -0.00045 0.00042 -0.00110 -0.00069 2.60166 R15 2.19154 -0.00029 0.00008 -0.00022 -0.00014 2.19141 R16 2.04070 0.00017 -0.00010 0.00038 0.00028 2.04098 R17 2.03958 0.00019 -0.00017 0.00049 0.00032 2.03990 R18 2.86786 0.00000 -0.00016 0.00009 -0.00007 2.86779 R19 2.05346 0.00010 -0.00029 0.00047 0.00018 2.05364 R20 2.06503 0.00036 -0.00039 0.00104 0.00066 2.06569 R21 2.95196 0.00033 0.00027 0.00123 0.00150 2.95346 R22 2.78256 0.00016 -0.00034 0.00032 -0.00002 2.78254 R23 2.80432 0.00003 -0.00032 0.00024 -0.00009 2.80424 R24 2.78433 0.00013 -0.00015 0.00016 0.00001 2.78434 R25 2.98646 0.00018 0.00006 0.00074 0.00081 2.98727 R26 2.54265 0.00007 -0.00003 0.00011 0.00008 2.54273 R27 2.04440 0.00012 -0.00010 0.00030 0.00020 2.04460 R28 2.74695 -0.00026 -0.00013 -0.00055 -0.00068 2.74627 R29 2.54287 0.00003 0.00027 0.00002 0.00030 2.54317 R30 2.05549 0.00018 -0.00017 0.00049 0.00032 2.05581 R31 2.51697 -0.00001 0.00031 -0.00003 0.00028 2.51725 R32 2.79103 -0.00002 -0.00002 -0.00004 -0.00006 2.79097 R33 2.05008 0.00024 -0.00025 0.00067 0.00042 2.05051 R34 2.58363 0.00005 -0.00006 0.00016 0.00010 2.58373 R35 2.04042 0.00020 -0.00019 0.00053 0.00034 2.04076 R36 2.78902 -0.00002 0.00001 -0.00001 0.00000 2.78903 R37 2.64633 -0.00021 0.00017 -0.00045 -0.00029 2.64605 R38 2.64540 -0.00029 0.00024 -0.00072 -0.00048 2.64493 R39 2.61798 0.00020 -0.00018 0.00050 0.00032 2.61830 R40 2.04865 0.00027 -0.00029 0.00075 0.00047 2.04911 R41 2.64480 -0.00022 0.00020 -0.00056 -0.00035 2.64444 R42 2.04795 0.00020 -0.00022 0.00056 0.00034 2.04829 R43 2.64364 -0.00015 0.00013 -0.00036 -0.00024 2.64340 R44 2.71267 0.00024 -0.00021 0.00064 0.00042 2.71310 R45 2.61897 0.00024 -0.00020 0.00060 0.00040 2.61937 R46 2.04816 0.00018 -0.00020 0.00049 0.00029 2.04846 R47 2.04682 0.00019 -0.00022 0.00057 0.00036 2.04718 A1 1.55398 -0.00033 0.00061 -0.00142 -0.00082 1.55316 A2 1.86578 0.00022 -0.00001 0.00083 0.00082 1.86660 A3 1.79349 -0.00002 0.00102 -0.00167 -0.00065 1.79284 A4 1.79292 -0.00016 0.00086 -0.00142 -0.00056 1.79236 A5 1.90952 -0.00023 0.00012 -0.00033 -0.00020 1.90932 A6 2.09563 0.00014 0.00020 -0.00018 0.00002 2.09565 A7 2.27781 0.00008 -0.00032 0.00050 0.00018 2.27799 A8 1.95028 0.00009 -0.00002 0.00006 0.00004 1.95032 A9 2.00154 0.00022 -0.00129 0.00216 0.00088 2.00242 A10 2.15826 -0.00018 0.00083 -0.00157 -0.00074 2.15752 A11 2.12338 -0.00004 0.00045 -0.00060 -0.00014 2.12324 A12 1.92727 0.00018 -0.00071 0.00125 0.00054 1.92781 A13 2.21231 -0.00022 0.00074 -0.00157 -0.00083 2.21148 A14 2.14360 0.00003 -0.00002 0.00031 0.00029 2.14389 A15 1.92857 0.00003 -0.00086 0.00060 -0.00027 1.92830 A16 1.88700 -0.00006 0.00037 -0.00053 -0.00015 1.88685 A17 1.90512 -0.00005 0.00049 -0.00106 -0.00057 1.90455 A18 1.95772 -0.00002 0.00031 -0.00029 0.00002 1.95774 A19 1.87742 0.00008 -0.00017 0.00075 0.00058 1.87800 A20 1.90754 0.00003 -0.00013 0.00050 0.00037 1.90791 A21 1.97612 -0.00019 0.00023 -0.00100 -0.00078 1.97534 A22 2.01126 0.00018 -0.00122 0.00217 0.00095 2.01220 A23 2.00395 0.00013 0.00055 -0.00042 0.00013 2.00408 A24 2.11743 0.00004 0.00054 -0.00016 0.00037 2.11780 A25 2.10597 -0.00001 -0.00024 0.00004 -0.00020 2.10577 A26 2.03587 -0.00011 -0.00014 -0.00054 -0.00068 2.03519 A27 2.16580 0.00010 0.00057 0.00014 0.00071 2.16651 A28 1.94203 0.00005 -0.00016 0.00071 0.00054 1.94257 A29 2.07607 -0.00004 -0.00044 0.00021 -0.00023 2.07584 A30 2.09324 -0.00001 0.00037 -0.00084 -0.00048 2.09276 A31 2.10101 -0.00015 0.00014 -0.00053 -0.00039 2.10061 A32 2.07925 0.00017 -0.00031 0.00090 0.00058 2.07984 A33 2.10281 -0.00001 0.00018 -0.00038 -0.00020 2.10261 A34 2.11173 -0.00002 0.00004 -0.00038 -0.00034 2.11139 A35 2.07665 -0.00001 0.00001 -0.00024 -0.00023 2.07642 A36 2.07921 0.00003 0.00005 0.00029 0.00034 2.07954 A37 2.01807 0.00033 -0.00009 0.00155 0.00146 2.01953 A38 2.07003 -0.00014 0.00018 -0.00079 -0.00061 2.06942 A39 2.17651 -0.00019 0.00025 -0.00117 -0.00092 2.17558 A40 2.15347 -0.00036 -0.00031 -0.00122 -0.00153 2.15194 A41 2.06762 0.00008 0.00036 -0.00032 0.00004 2.06766 A42 2.12635 -0.00023 -0.00046 -0.00055 -0.00101 2.12534 A43 2.08128 0.00015 0.00022 0.00084 0.00105 2.08233 A44 2.19156 -0.00006 -0.00015 0.00053 0.00039 2.19194 A45 2.02980 0.00009 -0.00038 0.00086 0.00048 2.03027 A46 2.13842 0.00002 -0.00068 0.00047 -0.00020 2.13822 A47 1.93368 -0.00004 0.00044 -0.00121 -0.00077 1.93291 A48 1.94150 -0.00003 0.00045 -0.00074 -0.00030 1.94120 A49 1.99164 0.00024 -0.00044 0.00111 0.00067 1.99231 A50 2.19643 0.00005 -0.00007 0.00023 0.00015 2.19658 A51 2.09502 -0.00028 0.00052 -0.00131 -0.00079 2.09423 A52 1.93187 0.00020 -0.00050 0.00122 0.00071 1.93259 A53 2.10312 -0.00006 0.00013 -0.00044 -0.00032 2.10280 A54 2.24816 -0.00014 0.00037 -0.00080 -0.00043 2.24773 A55 1.99689 -0.00018 0.00037 -0.00090 -0.00053 1.99636 A56 2.07726 -0.00008 0.00019 -0.00038 -0.00019 2.07707 A57 2.20898 0.00026 -0.00056 0.00129 0.00073 2.20971 A58 2.11903 0.00021 -0.00046 0.00103 0.00058 2.11961 A59 2.08744 -0.00007 0.00017 -0.00035 -0.00018 2.08726 A60 2.07671 -0.00014 0.00029 -0.00068 -0.00039 2.07632 A61 2.10777 0.00009 -0.00017 0.00040 0.00023 2.10800 A62 2.10180 -0.00012 0.00025 -0.00065 -0.00040 2.10140 A63 2.07355 0.00003 -0.00008 0.00024 0.00017 2.07372 A64 2.08897 0.00015 -0.00027 0.00067 0.00040 2.08937 A65 2.09995 0.00006 -0.00023 0.00057 0.00034 2.10029 A66 2.09424 -0.00021 0.00050 -0.00124 -0.00074 2.09351 A67 2.09612 -0.00033 0.00059 -0.00144 -0.00085 2.09527 A68 2.09259 0.00014 -0.00025 0.00061 0.00036 2.09296 A69 2.09447 0.00019 -0.00035 0.00083 0.00048 2.09495 A70 2.08931 0.00023 -0.00044 0.00106 0.00062 2.08993 A71 2.09399 -0.00023 0.00054 -0.00129 -0.00075 2.09324 A72 2.09988 -0.00000 -0.00010 0.00023 0.00013 2.10001 A73 2.10746 -0.00001 0.00001 -0.00002 -0.00001 2.10745 A74 2.07823 -0.00013 0.00037 -0.00087 -0.00051 2.07772 A75 2.09750 0.00013 -0.00037 0.00089 0.00051 2.09801 A76 3.14121 -0.00001 0.00001 -0.00038 -0.00037 3.14084 A77 3.14175 -0.00000 -0.00001 -0.00000 -0.00001 3.14174 D1 0.01189 -0.00014 -0.00123 -0.00383 -0.00506 0.00683 D2 3.13809 -0.00008 -0.00067 -0.00170 -0.00237 3.13572 D3 -0.01288 0.00014 0.00112 0.00395 0.00508 -0.00781 D4 3.12120 0.00003 0.00086 0.00043 0.00129 3.12249 D5 -0.84203 -0.00004 0.00124 -0.00289 -0.00165 -0.84368 D6 1.70353 -0.00000 0.00077 -0.00150 -0.00073 1.70280 D7 2.92646 0.00006 0.00060 -0.00099 -0.00039 2.92606 D8 -0.00796 -0.00003 -0.00003 -0.00089 -0.00093 -0.00889 D9 3.13365 0.00001 0.00020 -0.00005 0.00016 3.13380 D10 0.00762 0.00001 -0.00041 0.00074 0.00034 0.00795 D11 -3.13188 0.00009 -0.00092 0.00307 0.00215 -3.12972 D12 0.00016 -0.00003 -0.00068 -0.00014 -0.00082 -0.00066 D13 3.12157 -0.00004 -0.00066 -0.00040 -0.00106 3.12050 D14 0.00495 0.00004 0.00044 0.00066 0.00110 0.00605 D15 -3.13666 0.00000 0.00021 -0.00017 0.00004 -3.13662 D16 -0.00518 0.00001 0.00071 -0.00041 0.00031 -0.00488 D17 3.13441 -0.00006 0.00121 -0.00263 -0.00142 3.13298 D18 -3.12380 0.00002 0.00069 -0.00010 0.00059 -3.12321 D19 0.01579 -0.00006 0.00118 -0.00232 -0.00114 0.01464 D20 -0.84634 -0.00003 0.00160 0.00028 0.00188 -0.84446 D21 -2.99494 0.00002 0.00151 0.00061 0.00212 -2.99282 D22 1.21488 0.00005 0.00118 0.00091 0.00209 1.21697 D23 2.27022 -0.00004 0.00162 -0.00005 0.00157 2.27179 D24 0.12162 0.00001 0.00154 0.00027 0.00181 0.12343 D25 -1.95175 0.00004 0.00121 0.00057 0.00178 -1.94997 D26 -0.00735 0.00009 0.00098 0.00255 0.00353 -0.00382 D27 -3.13453 0.00003 0.00046 0.00055 0.00100 -3.13353 D28 -0.00300 0.00001 -0.00008 0.00062 0.00054 -0.00246 D29 -3.13444 -0.00001 -0.00058 0.00002 -0.00056 -3.13500 D30 1.15840 0.00013 0.00128 0.00260 0.00388 1.16228 D31 -1.34667 0.00004 0.00246 0.00025 0.00271 -1.34396 D32 -2.65066 0.00007 0.00229 0.00036 0.00265 -2.64801 D33 -3.01785 0.00006 0.00136 0.00215 0.00351 -3.01434 D34 0.76027 -0.00003 0.00254 -0.00020 0.00235 0.76261 D35 -0.54373 0.00000 0.00237 -0.00009 0.00229 -0.54144 D36 -0.91969 0.00013 0.00127 0.00309 0.00436 -0.91533 D37 2.85842 0.00004 0.00245 0.00074 0.00320 2.86162 D38 1.55443 0.00007 0.00229 0.00085 0.00313 1.55756 D39 -0.03700 0.00007 0.00168 -0.00187 -0.00020 -0.03719 D40 -2.58640 -0.00001 0.00125 -0.00268 -0.00144 -2.58784 D41 2.45624 0.00003 0.00097 -0.00057 0.00041 2.45665 D42 -0.09317 -0.00004 0.00054 -0.00138 -0.00084 -0.09400 D43 0.07765 -0.00007 0.00092 -0.00211 -0.00119 0.07645 D44 2.66473 -0.00007 0.00087 -0.00095 -0.00008 2.66466 D45 -2.38659 0.00011 0.00001 0.00036 0.00038 -2.38622 D46 0.20049 0.00010 -0.00003 0.00153 0.00149 0.20198 D47 -2.92691 -0.00002 -0.00062 0.00165 0.00103 -2.92589 D48 0.23083 -0.00000 -0.00066 0.00219 0.00153 0.23236 D49 -0.30436 0.00007 0.00001 0.00223 0.00224 -0.30212 D50 2.85338 0.00008 -0.00003 0.00277 0.00274 2.85612 D51 2.24068 0.00007 -0.00022 0.00206 0.00184 2.24252 D52 -0.88476 0.00009 -0.00025 0.00260 0.00234 -0.88242 D53 0.11076 0.00001 -0.00025 -0.00124 -0.00149 0.10927 D54 3.11979 -0.00000 0.00061 -0.00150 -0.00089 3.11890 D55 -2.46590 -0.00001 -0.00065 -0.00165 -0.00231 -2.46821 D56 0.54313 -0.00002 0.00020 -0.00191 -0.00171 0.54142 D57 1.27887 -0.00000 -0.00012 -0.00189 -0.00201 1.27687 D58 -1.99528 -0.00001 0.00074 -0.00215 -0.00141 -1.99669 D59 -0.20690 -0.00008 -0.00010 -0.00153 -0.00163 -0.20852 D60 -2.55545 0.00000 -0.00062 0.00069 0.00008 -2.55537 D61 2.28604 -0.00006 -0.00056 -0.00115 -0.00171 2.28434 D62 -0.06251 0.00003 -0.00107 0.00107 -0.00000 -0.06251 D63 3.13504 0.00006 -0.00087 0.00195 0.00107 3.13612 D64 -0.19736 0.00004 -0.00024 -0.00013 -0.00037 -0.19773 D65 -0.02291 0.00004 -0.00084 0.00141 0.00057 -0.02234 D66 2.92786 0.00002 -0.00021 -0.00066 -0.00087 2.92699 D67 -2.82098 -0.00002 0.00091 -0.00385 -0.00294 -2.82392 D68 0.51678 -0.00002 -0.00083 -0.00162 -0.00245 0.51432 D69 0.50755 -0.00000 0.00029 -0.00180 -0.00151 0.50604 D70 -2.43787 0.00000 -0.00145 0.00043 -0.00102 -2.43890 D71 -0.27212 0.00003 -0.00009 0.00209 0.00199 -0.27012 D72 2.65979 0.00004 0.00176 -0.00022 0.00154 2.66133 D73 2.74006 0.00000 0.00081 -0.00038 0.00042 2.74049 D74 -0.26434 -0.00001 -0.00015 -0.00014 -0.00029 -0.26463 D75 -0.09555 -0.00003 -0.00068 0.00148 0.00080 -0.09475 D76 3.02981 0.00004 -0.00009 0.00374 0.00365 3.03346 D77 1.23159 0.00004 -0.00093 0.00236 0.00143 1.23302 D78 -1.92624 0.00011 -0.00034 0.00462 0.00428 -1.92196 D79 -2.70611 -0.00005 -0.00042 -0.00005 -0.00047 -2.70657 D80 0.41925 0.00001 0.00017 0.00222 0.00238 0.42164 D81 0.01189 -0.00012 -0.00085 -0.00348 -0.00433 0.00756 D82 -3.14075 -0.00009 -0.00030 -0.00284 -0.00314 3.13929 D83 -3.12139 0.00001 -0.00056 0.00041 -0.00015 -3.12154 D84 0.00915 0.00003 -0.00000 0.00104 0.00104 0.01019 D85 -2.95861 0.00002 0.00025 0.00121 0.00146 -2.95715 D86 0.18339 0.00002 0.00026 0.00112 0.00139 0.18478 D87 0.19449 -0.00000 -0.00034 0.00056 0.00022 0.19471 D88 -2.94669 -0.00000 -0.00032 0.00047 0.00015 -2.94654 D89 -3.13267 0.00000 -0.00007 0.00018 0.00011 -3.13257 D90 0.02127 0.00001 -0.00026 0.00062 0.00037 0.02163 D91 0.00851 0.00001 -0.00009 0.00027 0.00018 0.00869 D92 -3.12074 0.00001 -0.00027 0.00071 0.00044 -3.12029 D93 3.13459 -0.00000 0.00013 -0.00024 -0.00011 3.13448 D94 -0.00601 -0.00001 0.00018 -0.00037 -0.00019 -0.00620 D95 -0.00660 -0.00001 0.00014 -0.00033 -0.00018 -0.00678 D96 3.13599 -0.00001 0.00020 -0.00046 -0.00026 3.13573 D97 -0.00464 -0.00000 -0.00002 -0.00003 -0.00005 -0.00469 D98 -3.14010 0.00000 -0.00006 0.00012 0.00006 -3.14004 D99 3.12480 -0.00001 0.00016 -0.00048 -0.00031 3.12449 D100 -0.01066 -0.00001 0.00012 -0.00033 -0.00020 -0.01086 D101 -0.00124 -0.00000 0.00008 -0.00015 -0.00007 -0.00131 D102 -3.13938 0.00000 0.00000 0.00005 0.00005 -3.13932 D103 3.13424 -0.00001 0.00012 -0.00030 -0.00018 3.13406 D104 -0.00390 -0.00000 0.00004 -0.00009 -0.00005 -0.00395 D105 0.00311 0.00000 -0.00003 0.00009 0.00007 0.00318 D106 -3.14015 0.00000 -0.00010 0.00021 0.00011 -3.14004 D107 3.14125 -0.00000 0.00005 -0.00011 -0.00006 3.14119 D108 -0.00201 0.00000 -0.00002 0.00000 -0.00002 -0.00203 D109 0.00086 0.00000 -0.00009 0.00015 0.00006 0.00092 D110 3.14145 0.00001 -0.00014 0.00028 0.00014 3.14158 D111 -3.13906 0.00000 -0.00002 0.00004 0.00002 -3.13903 D112 0.00153 0.00000 -0.00007 0.00017 0.00010 0.00163 Item Value Threshold Converged? Maximum Force 0.001205 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.029069 0.000006 NO RMS Displacement 0.005294 0.000004 NO Predicted change in Energy=-1.049429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.658992 5.276288 7.273453 2 9 0 -1.122310 8.026596 3.893358 3 9 0 3.878300 9.711116 3.932041 4 8 0 3.114818 5.648592 4.847118 5 1 0 3.312122 5.418484 3.918146 6 7 0 5.297272 7.419219 0.939863 7 7 0 4.422939 6.010633 2.465918 8 7 0 4.987952 7.078448 3.078350 9 7 0 2.044482 7.517478 8.463431 10 7 0 -0.463034 9.378696 15.411873 11 6 0 4.631560 6.265805 1.186391 12 6 0 5.498134 7.904316 2.152809 13 6 0 4.946957 7.193238 4.526072 14 6 0 3.540497 6.944453 5.038905 15 6 0 2.428325 8.036495 4.924075 16 6 0 1.065462 7.563187 4.576722 17 6 0 0.112016 8.441395 4.215884 18 6 0 0.349655 9.862342 4.406692 19 6 0 1.636470 10.252047 4.348582 20 6 0 2.661436 9.405250 4.431016 21 6 0 3.075614 7.569341 6.288513 22 6 0 2.296295 6.896902 7.347654 23 6 0 1.015343 5.489804 8.848649 24 6 0 1.318264 6.732837 9.330813 25 6 0 0.936182 7.284044 10.645512 26 6 0 0.393469 6.471529 11.648466 27 6 0 0.029687 7.005545 12.874116 28 6 0 0.211051 8.371740 13.116769 29 6 0 0.758868 9.192589 12.125394 30 6 0 1.117141 8.648001 10.902132 31 6 0 -0.161769 8.929223 14.386209 32 1 0 4.291237 5.594528 0.411759 33 1 0 5.993612 8.829962 2.403664 34 1 0 0.844463 6.505505 4.632418 35 1 0 -0.469281 10.483524 4.763036 36 1 0 3.707765 8.348920 6.700875 37 1 0 0.448221 4.701009 9.320247 38 1 0 0.261514 5.408232 11.481761 39 1 0 -0.388451 6.369702 13.645948 40 1 0 0.899863 10.250358 12.315897 41 1 0 1.542024 9.276787 10.129032 42 1 0 5.313850 8.179580 4.797226 43 1 0 5.597991 6.432258 4.964211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169610 0.000000 3 F 5.979804 5.276855 0.000000 4 O 2.853969 4.951546 4.233718 0.000000 5 H 3.743146 5.144613 4.329831 0.977173 0.000000 6 N 7.612069 7.092465 4.027332 4.812990 4.100480 7 N 5.593841 6.070541 4.017427 2.740870 1.921854 8 N 5.650543 6.236868 2.981787 2.946466 2.503826 9 N 2.566629 5.583309 5.358025 4.209046 5.164523 10 N 9.357704 11.616325 12.277794 11.761323 12.729526 11 C 6.845993 6.598111 4.469470 4.010285 3.149818 12 C 6.918564 6.846513 3.008995 4.245914 3.751590 13 C 4.693986 6.158799 2.799038 2.417795 2.488375 14 C 3.363932 4.921898 2.998947 1.377403 1.907049 15 C 3.705427 3.697226 2.427121 2.485815 2.940573 16 C 3.585323 2.338392 3.597398 2.817560 3.175052 17 C 4.664735 1.341507 3.984677 4.149098 4.412177 18 C 5.564582 2.408351 3.563637 5.059228 5.363093 19 C 5.771789 3.573615 2.343484 4.860642 5.133849 20 C 5.112012 4.062818 1.350293 3.806727 4.071944 21 C 2.869671 4.854731 3.283972 2.401756 3.209480 22 C 1.743001 4.989512 4.699889 2.912205 3.870290 23 C 1.714968 5.963202 7.084422 4.521643 5.439681 24 C 2.543690 6.098863 6.676127 4.950425 5.916076 25 C 3.990529 7.097912 7.721233 6.406444 7.374473 26 C 4.708597 8.053417 9.065440 7.371655 8.329783 27 C 6.083781 9.111731 10.104090 8.705862 9.669670 28 C 6.769247 9.325679 9.980074 9.177936 10.146577 29 C 6.299918 8.524365 8.782412 8.431115 9.387326 30 C 4.982907 7.384050 7.572079 7.046301 8.001486 31 C 8.200634 10.575316 11.234908 10.606263 11.574694 32 H 7.356143 6.880623 5.432237 4.589041 3.644779 33 H 7.425118 7.314433 2.754435 4.937514 4.595893 34 H 3.024814 2.593862 4.468852 2.436167 2.789470 35 H 6.160117 2.686872 4.493176 6.019086 6.377105 36 H 3.737162 5.596040 3.090486 3.328628 4.060488 37 H 2.446687 6.555702 8.117843 5.293159 6.156248 38 H 4.436238 8.145837 9.412451 7.226174 8.155647 39 H 6.782055 9.919519 11.123408 9.498015 10.451276 40 H 7.123475 8.942788 8.913524 9.047924 9.984398 41 H 4.916503 6.895308 6.636982 6.598188 7.522954 42 H 5.283823 6.501118 2.270452 3.353227 3.521839 43 H 4.710051 6.989355 3.843647 2.606529 2.710570 6 7 8 9 10 6 N 0.000000 7 N 2.253312 0.000000 8 N 2.187449 1.354453 0.000000 9 N 8.197218 6.625542 6.152712 0.000000 10 N 15.699036 14.241289 13.679187 7.617914 0.000000 11 C 1.354368 1.321296 2.089716 7.824000 15.427550 12 C 1.321704 2.200026 1.341257 7.204256 14.612053 13 C 3.610358 2.432568 1.452844 4.902274 12.350906 14 C 4.484842 2.875932 2.440667 3.780714 11.382103 15 C 4.948316 3.758343 3.297916 3.597743 10.961540 16 C 5.581728 4.258940 4.226822 4.008376 11.092018 17 C 6.218041 5.249289 5.189061 4.757068 11.249861 18 C 6.516646 5.932446 5.570311 4.982766 11.045740 19 C 5.748543 5.412802 4.787238 4.957451 11.294558 20 C 4.804175 4.299759 3.557582 4.494963 11.416753 21 C 5.793649 4.342475 3.768708 2.407528 9.951456 22 C 7.094960 5.398096 5.050241 1.301339 8.877208 23 C 9.198176 7.254118 7.183436 2.306291 7.770778 24 C 9.311910 7.568842 7.258054 1.376738 6.866795 25 C 10.641288 8.982472 8.586096 2.458515 5.391063 26 C 11.816073 10.038339 9.742921 3.736884 4.832023 27 C 13.051627 11.341124 10.979377 4.876024 3.509249 28 C 13.230797 11.694249 11.192017 5.073932 2.595352 29 C 12.200740 10.809983 10.208023 4.227147 3.511214 30 C 10.873371 9.436828 8.868948 2.843467 4.834111 31 C 14.590595 13.100804 12.562351 6.476100 1.159643 32 H 2.149534 2.100014 3.130198 8.577591 16.184141 33 H 2.148907 3.227926 2.129403 7.351124 14.532821 34 H 5.856393 4.212376 4.462275 4.140145 11.232160 35 H 7.567017 7.015505 6.649369 5.367435 10.705999 36 H 6.048151 4.890186 4.046685 2.562110 9.712749 37 H 10.056480 8.030898 8.076054 3.348833 7.734278 38 H 11.854726 9.948154 9.784996 4.091236 5.633412 39 H 13.959711 12.176678 11.877801 5.839095 3.489713 40 H 12.520651 11.287578 10.588000 4.860070 3.493186 41 H 10.099172 8.814236 8.149799 2.474239 5.651464 42 H 3.931625 3.306517 2.067181 4.956632 12.144175 43 H 4.154504 2.792846 2.084749 5.103888 12.432665 11 12 13 14 15 11 C 0.000000 12 C 2.090366 0.000000 13 C 3.480384 2.538072 0.000000 14 C 4.061138 3.617075 1.517570 0.000000 15 C 4.686136 4.137767 2.685702 1.562904 0.000000 16 C 5.088674 5.063626 3.899414 2.592729 1.483937 17 C 5.859803 5.792667 5.003075 3.830493 2.455761 18 C 6.452917 5.951529 5.317289 4.369811 2.814653 19 C 5.904248 5.024511 4.510780 3.878407 2.422167 20 C 4.925961 3.935719 3.182081 2.682871 1.473410 21 C 5.491068 4.804671 2.597995 1.472455 1.580793 22 C 6.619132 6.184907 3.882672 2.623094 2.681387 23 C 8.508196 8.411870 6.086373 4.796515 4.887170 24 C 8.804979 8.388529 6.038619 4.837725 4.727695 25 C 10.206253 9.660339 7.317247 6.191270 5.960496 26 C 11.289763 10.875568 8.484315 7.335785 7.197721 27 C 12.582820 12.068891 9.690438 8.586038 8.367763 28 C 12.896115 12.181140 9.880169 8.852924 8.494052 29 C 11.967689 11.116328 8.904335 7.937878 7.482154 30 C 10.602906 9.813094 7.578784 6.569031 6.150634 31 C 14.293530 13.518174 11.239885 10.247838 9.850763 32 H 1.080041 3.134162 4.462445 4.878154 5.458447 33 H 3.148308 1.079467 2.877320 4.064162 4.437718 34 H 5.125882 5.455437 4.161099 2.761613 2.222074 35 H 7.523305 7.005401 6.341748 5.355320 3.796051 36 H 5.966766 4.907953 2.756985 2.182350 2.211694 37 H 9.279467 9.334611 7.030927 5.738040 5.862815 38 H 11.217280 10.985535 8.574452 7.390677 7.389592 39 H 13.433237 13.003814 10.597968 9.478827 9.315765 40 H 12.396295 11.398963 9.295500 8.417634 7.866156 41 H 9.928850 9.008586 6.879528 5.945004 5.423599 42 H 4.143209 2.665085 1.086741 2.174564 2.891854 43 H 3.903027 3.175045 1.093115 2.121604 3.552742 16 17 18 19 20 16 C 0.000000 17 C 1.345552 0.000000 18 C 2.414002 1.453262 0.000000 19 C 2.758272 2.370660 1.345786 0.000000 20 C 2.441630 2.734015 2.356662 1.332071 0.000000 21 C 2.640261 3.720105 4.028642 3.609900 2.644316 22 C 3.104344 4.118800 4.607874 4.548274 3.864184 23 C 4.748767 5.566902 6.268429 6.581440 6.128280 24 C 4.832677 5.526002 5.914302 6.108086 5.740550 25 C 6.076581 6.584742 6.776024 6.996482 6.789402 26 C 7.186992 7.694339 7.996425 8.314185 8.114307 27 C 8.380366 8.776868 8.942087 9.263166 9.163549 28 C 8.620683 8.901708 8.837791 9.080114 9.083768 29 C 7.728609 7.971390 7.758504 7.897559 7.928963 30 C 6.417967 6.764530 6.652398 6.766955 6.695791 31 C 9.979889 10.185698 10.036086 10.282873 10.358715 32 H 5.623892 6.327867 7.050518 6.651229 5.773411 33 H 5.532953 6.166709 6.077186 4.978928 3.942653 34 H 1.081958 2.111313 3.400609 3.839845 3.427896 35 H 3.304318 2.192618 1.087889 2.158597 3.327807 36 H 3.480110 4.371857 4.339427 3.666801 2.713466 37 H 5.574412 6.337037 7.126857 7.546085 7.136721 38 H 7.278030 7.874985 8.360829 8.731282 8.452738 39 H 9.262242 9.667910 9.904907 10.276863 10.170120 40 H 8.194091 8.336861 7.937808 8.001293 8.123343 41 H 5.830238 6.140693 5.874503 5.862905 5.808354 42 H 4.298531 5.240762 5.256182 4.244941 2.944772 43 H 4.687534 5.890038 6.294549 5.537457 4.212640 21 22 23 24 25 21 C 0.000000 22 C 1.476919 0.000000 23 C 3.888892 2.423582 0.000000 24 C 3.611593 2.217292 1.367250 0.000000 25 C 4.862304 3.588266 2.540528 1.475889 0.000000 26 C 6.093290 4.722147 3.031416 2.508992 1.400227 27 C 7.277753 5.974202 4.412864 3.780184 2.421976 28 C 7.448130 6.309206 5.212417 4.271462 2.795713 29 C 6.486249 5.519117 4.951106 3.764703 2.421577 30 C 5.126851 4.134134 3.768470 2.485427 1.399636 31 C 8.826245 7.727462 6.624181 5.707157 4.231421 32 H 6.317742 7.333663 9.051163 9.470155 10.901402 33 H 5.019556 6.469151 8.802139 8.616392 9.792626 34 H 2.975304 3.103791 4.340214 4.727693 6.063979 35 H 4.835889 5.214645 6.620694 6.174752 6.842187 36 H 1.085081 2.125776 4.476227 3.903590 4.937185 37 H 4.931726 3.482592 1.079921 2.210296 2.943893 38 H 6.289624 4.842242 2.740108 2.738225 2.161749 39 H 8.220141 6.866899 5.075326 4.654582 3.404892 40 H 6.946301 6.154602 5.890502 4.632358 3.404486 41 H 4.474020 3.737491 4.032122 2.675613 2.145884 42 H 2.757904 4.153984 6.490461 6.213790 7.359919 43 H 3.067429 4.098523 6.080932 6.121571 7.398323 26 27 28 29 30 26 C 0.000000 27 C 1.385543 0.000000 28 C 2.408317 1.399379 0.000000 29 C 2.786601 2.423932 1.398829 0.000000 30 C 2.412001 2.787281 2.408721 1.386112 0.000000 31 C 3.720724 2.454306 1.435709 2.455243 3.722028 32 H 11.925825 13.246211 13.630044 12.752761 11.377456 33 H 11.063009 12.187176 12.182718 11.047447 9.799849 34 H 7.030610 8.296956 8.710239 7.960681 6.631286 35 H 8.015585 8.839396 8.643341 7.574905 6.601090 36 H 6.244022 7.310391 7.306930 6.231627 4.944830 37 H 2.925465 4.256295 5.286218 5.304681 4.304482 38 H 1.084344 2.131621 3.384993 3.870786 3.400614 39 H 2.147487 1.083910 2.155826 3.405453 3.871173 40 H 3.870588 3.405529 2.155242 1.083996 2.147903 41 H 3.390771 3.870553 3.393696 2.146132 1.083319 42 H 8.606223 9.723008 9.761674 8.687698 7.423049 43 H 8.471591 9.690266 9.962174 9.072986 7.761858 31 32 33 34 35 31 C 0.000000 32 H 15.041101 0.000000 33 H 13.471450 4.163388 0.000000 34 H 10.100661 5.524862 6.073235 0.000000 35 H 9.752737 8.093110 7.076008 4.191374 0.000000 36 H 8.624060 6.890580 4.891065 3.984368 5.075379 37 H 6.626753 9.743116 9.779506 5.038746 7.419398 38 H 4.583925 11.782119 11.268408 6.961131 8.451859 39 H 2.674045 14.058597 13.159504 9.098475 9.789596 40 H 2.675567 13.224472 11.234597 8.547680 7.679494 41 H 4.598616 10.749074 8.927351 6.195108 5.856234 42 H 11.067654 5.192356 2.571811 4.775470 6.225266 43 H 11.321825 4.809805 3.530142 4.765657 7.298289 36 37 38 39 40 36 H 0.000000 37 H 5.549143 0.000000 38 H 6.586438 2.281922 0.000000 39 H 8.302429 4.711290 2.455725 0.000000 40 H 6.559592 6.322435 4.954741 4.299800 0.000000 41 H 4.159763 4.773707 4.293634 4.954450 2.478425 42 H 2.496410 7.498834 8.825501 10.681375 8.961128 43 H 3.203521 6.963649 8.485580 10.545803 9.523528 41 42 43 41 H 0.000000 42 H 6.622589 0.000000 43 H 7.156646 1.778132 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3235323 0.0641407 0.0618180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.8183861653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.7843023356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000995 0.000262 -0.000172 Rot= 1.000000 -0.000006 0.000038 -0.000005 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2473. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3286 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2473. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1708 220. Error on total polarization charges = 0.00590 SCF Done: E(RwB97XD) = -1754.30533140 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000252804 -0.000042110 0.000050233 2 9 0.000183061 0.000077172 0.000050689 3 9 0.000308436 0.000017874 -0.000066899 4 8 0.000010983 0.000181894 0.000491964 5 1 0.000072771 -0.000043076 -0.000496348 6 7 -0.000148424 -0.000099247 0.000413314 7 7 -0.000051953 0.000037887 -0.000156658 8 7 -0.000007159 0.000119189 0.000422312 9 7 0.000044558 -0.000160824 -0.000092852 10 7 0.000036943 -0.000046725 -0.000122869 11 6 0.000096214 -0.000011094 -0.000184368 12 6 0.000095169 -0.000050648 -0.000329600 13 6 -0.000055029 -0.000025504 -0.000152533 14 6 -0.000096779 -0.000158042 0.000058170 15 6 -0.000152583 0.000341269 -0.000198020 16 6 0.000240985 -0.000167166 0.000046048 17 6 -0.000331013 0.000176972 -0.000050810 18 6 0.000152707 -0.000478642 -0.000016517 19 6 0.000098742 0.000373630 -0.000037824 20 6 -0.000397432 -0.000256240 0.000129532 21 6 0.000035468 -0.000150517 0.000041218 22 6 -0.000187536 0.000104734 0.000065008 23 6 -0.000111817 0.000125935 -0.000114783 24 6 0.000060632 0.000018655 0.000082154 25 6 0.000021912 -0.000086244 0.000011896 26 6 0.000010699 0.000179779 0.000032619 27 6 0.000087454 0.000050365 -0.000195021 28 6 -0.000018696 0.000086289 0.000105467 29 6 -0.000021246 -0.000255983 -0.000093582 30 6 -0.000027275 0.000026458 0.000030861 31 6 -0.000059720 0.000048347 0.000166025 32 1 -0.000014638 -0.000038120 -0.000076058 33 1 -0.000009340 0.000107905 -0.000012263 34 1 -0.000065524 -0.000032195 0.000034699 35 1 -0.000082765 0.000059427 -0.000011378 36 1 0.000031780 0.000062949 0.000036800 37 1 -0.000078697 -0.000029238 0.000063799 38 1 0.000004922 -0.000103689 -0.000036726 39 1 -0.000033093 -0.000016867 0.000082559 40 1 -0.000004745 0.000075640 0.000047140 41 1 0.000035354 0.000004459 -0.000057454 42 1 0.000009950 0.000071335 0.000005790 43 1 0.000063920 -0.000095990 0.000034262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496348 RMS 0.000151343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496739 RMS 0.000076114 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= -1.04D-05 DEPred=-1.05D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 3.5961D-01 5.9480D-02 Trust test= 9.90D-01 RLast= 1.98D-02 DXMaxT set to 2.14D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00666 0.01010 0.01088 0.01097 0.01148 Eigenvalues --- 0.01451 0.01575 0.01612 0.01612 0.01631 Eigenvalues --- 0.01675 0.01787 0.01838 0.01856 0.02003 Eigenvalues --- 0.02090 0.02097 0.02105 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02211 0.02213 0.02216 Eigenvalues --- 0.02223 0.02262 0.02382 0.02428 0.02490 Eigenvalues --- 0.02496 0.02542 0.02559 0.02593 0.02696 Eigenvalues --- 0.02872 0.03405 0.04547 0.05089 0.05447 Eigenvalues --- 0.06445 0.09171 0.09255 0.11066 0.12312 Eigenvalues --- 0.13012 0.15737 0.15751 0.15983 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16443 0.17549 0.17894 0.20167 0.20654 Eigenvalues --- 0.21952 0.22417 0.22671 0.23104 0.23265 Eigenvalues --- 0.23467 0.23846 0.24130 0.24451 0.24546 Eigenvalues --- 0.24840 0.24973 0.24998 0.24999 0.25000 Eigenvalues --- 0.26636 0.29822 0.30371 0.30492 0.31806 Eigenvalues --- 0.32784 0.33238 0.33725 0.34233 0.34859 Eigenvalues --- 0.34920 0.35037 0.35155 0.35288 0.35317 Eigenvalues --- 0.35384 0.35417 0.35443 0.35573 0.35670 Eigenvalues --- 0.35839 0.35906 0.35984 0.36441 0.40166 Eigenvalues --- 0.41922 0.42523 0.42622 0.45724 0.45913 Eigenvalues --- 0.46760 0.47471 0.47931 0.48346 0.49020 Eigenvalues --- 0.49665 0.50214 0.51450 0.52483 0.54267 Eigenvalues --- 0.54651 0.55732 0.56883 0.58032 0.60737 Eigenvalues --- 0.62676 0.64654 1.28150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.21707066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46368 0.12759 -0.16957 -0.51255 0.09084 Iteration 1 RMS(Cart)= 0.00585227 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29379 -0.00004 -0.00018 -0.00010 -0.00029 3.29351 R2 3.24082 0.00006 -0.00005 0.00026 0.00021 3.24103 R3 2.53508 -0.00021 0.00065 -0.00065 -0.00000 2.53508 R4 2.55168 0.00031 -0.00036 0.00077 0.00041 2.55210 R5 1.84659 0.00050 0.00018 0.00093 0.00111 1.84770 R6 2.60291 -0.00015 -0.00054 -0.00011 -0.00065 2.60226 R7 2.55938 -0.00016 -0.00023 -0.00020 -0.00043 2.55896 R8 2.49766 -0.00018 -0.00015 -0.00014 -0.00029 2.49737 R9 2.55955 0.00021 -0.00114 0.00115 0.00001 2.55956 R10 2.49689 0.00002 0.00025 -0.00010 0.00016 2.49705 R11 2.53461 0.00013 0.00002 0.00021 0.00022 2.53483 R12 2.74548 -0.00008 0.00033 -0.00068 -0.00035 2.74512 R13 2.45917 -0.00015 0.00020 -0.00036 -0.00016 2.45902 R14 2.60166 -0.00005 -0.00062 0.00018 -0.00045 2.60121 R15 2.19141 -0.00014 -0.00000 -0.00012 -0.00012 2.19128 R16 2.04098 0.00008 -0.00009 0.00037 0.00028 2.04126 R17 2.03990 0.00008 0.00003 0.00027 0.00030 2.04019 R18 2.86779 -0.00001 0.00017 -0.00034 -0.00017 2.86762 R19 2.05364 0.00007 0.00011 0.00006 0.00017 2.05382 R20 2.06569 0.00012 0.00020 0.00032 0.00052 2.06621 R21 2.95346 -0.00003 0.00209 -0.00053 0.00156 2.95502 R22 2.78254 0.00005 -0.00042 0.00009 -0.00033 2.78220 R23 2.80424 -0.00008 -0.00070 0.00002 -0.00068 2.80356 R24 2.78434 -0.00012 -0.00135 0.00054 -0.00080 2.78354 R25 2.98727 0.00012 0.00127 0.00027 0.00154 2.98880 R26 2.54273 0.00011 -0.00003 0.00022 0.00019 2.54291 R27 2.04460 0.00005 -0.00007 0.00022 0.00015 2.04476 R28 2.74627 -0.00016 -0.00095 -0.00019 -0.00115 2.74512 R29 2.54317 0.00009 0.00120 -0.00035 0.00085 2.54401 R30 2.05581 0.00009 0.00007 0.00028 0.00034 2.05616 R31 2.51725 0.00002 0.00128 -0.00051 0.00077 2.51802 R32 2.79097 0.00002 -0.00008 0.00006 -0.00001 2.79096 R33 2.05051 0.00008 0.00009 0.00022 0.00032 2.05083 R34 2.58373 -0.00003 0.00017 -0.00013 0.00004 2.58377 R35 2.04076 0.00009 0.00000 0.00031 0.00031 2.04106 R36 2.78903 -0.00005 0.00019 -0.00024 -0.00005 2.78898 R37 2.64605 -0.00008 -0.00005 -0.00018 -0.00023 2.64581 R38 2.64493 -0.00003 -0.00045 0.00012 -0.00033 2.64459 R39 2.61830 -0.00002 0.00037 -0.00022 0.00015 2.61845 R40 2.04911 0.00011 0.00006 0.00033 0.00039 2.04950 R41 2.64444 -0.00002 -0.00029 0.00007 -0.00022 2.64422 R42 2.04829 0.00008 0.00003 0.00025 0.00028 2.04857 R43 2.64340 -0.00003 -0.00018 0.00000 -0.00018 2.64322 R44 2.71310 0.00005 0.00032 0.00000 0.00032 2.71342 R45 2.61937 -0.00001 0.00044 -0.00020 0.00024 2.61961 R46 2.04846 0.00008 -0.00003 0.00028 0.00025 2.04871 R47 2.04718 0.00006 0.00015 0.00012 0.00027 2.04745 A1 1.55316 -0.00002 -0.00075 0.00036 -0.00039 1.55277 A2 1.86660 -0.00011 0.00034 -0.00054 -0.00020 1.86640 A3 1.79284 0.00025 -0.00225 0.00249 0.00024 1.79308 A4 1.79236 0.00010 -0.00151 0.00163 0.00011 1.79247 A5 1.90932 -0.00016 0.00038 -0.00062 -0.00024 1.90908 A6 2.09565 0.00008 0.00056 -0.00038 0.00018 2.09583 A7 2.27799 0.00008 -0.00095 0.00100 0.00005 2.27804 A8 1.95032 0.00007 -0.00027 0.00039 0.00012 1.95044 A9 2.00242 -0.00015 0.00227 -0.00240 -0.00013 2.00229 A10 2.15752 0.00005 -0.00124 0.00108 -0.00016 2.15736 A11 2.12324 0.00010 -0.00103 0.00132 0.00029 2.12353 A12 1.92781 -0.00004 0.00112 -0.00110 0.00002 1.92783 A13 2.21148 -0.00001 -0.00086 0.00046 -0.00040 2.21108 A14 2.14389 0.00005 -0.00026 0.00063 0.00037 2.14426 A15 1.92830 -0.00002 0.00156 -0.00219 -0.00063 1.92767 A16 1.88685 -0.00001 -0.00118 0.00120 0.00002 1.88687 A17 1.90455 0.00001 0.00014 -0.00032 -0.00019 1.90436 A18 1.95774 -0.00001 -0.00132 0.00118 -0.00014 1.95761 A19 1.87800 0.00002 0.00081 -0.00025 0.00056 1.87856 A20 1.90791 0.00001 0.00004 0.00035 0.00039 1.90829 A21 1.97534 -0.00000 0.00116 -0.00149 -0.00033 1.97501 A22 2.01220 0.00006 0.00142 -0.00125 0.00017 2.01237 A23 2.00408 0.00003 -0.00068 0.00156 0.00088 2.00496 A24 2.11780 -0.00010 -0.00239 0.00140 -0.00098 2.11682 A25 2.10577 -0.00001 -0.00025 0.00057 0.00032 2.10609 A26 2.03519 -0.00002 -0.00013 -0.00067 -0.00080 2.03439 A27 2.16651 -0.00007 -0.00055 0.00038 -0.00017 2.16634 A28 1.94257 0.00009 0.00080 0.00020 0.00100 1.94357 A29 2.07584 -0.00004 0.00040 -0.00061 -0.00020 2.07563 A30 2.09276 -0.00003 -0.00056 0.00050 -0.00006 2.09270 A31 2.10061 -0.00011 -0.00077 -0.00002 -0.00080 2.09982 A32 2.07984 0.00010 0.00063 0.00019 0.00082 2.08066 A33 2.10261 0.00001 0.00014 -0.00018 -0.00003 2.10258 A34 2.11139 0.00003 -0.00087 0.00052 -0.00035 2.11104 A35 2.07642 -0.00001 -0.00027 -0.00002 -0.00028 2.07613 A36 2.07954 -0.00001 0.00099 -0.00047 0.00052 2.08006 A37 2.01953 0.00020 0.00201 0.00034 0.00235 2.02188 A38 2.06942 -0.00010 -0.00076 -0.00011 -0.00087 2.06855 A39 2.17558 -0.00009 -0.00120 0.00010 -0.00110 2.17448 A40 2.15194 -0.00028 -0.00325 0.00015 -0.00310 2.14884 A41 2.06766 -0.00015 -0.00114 0.00048 -0.00066 2.06700 A42 2.12534 0.00002 -0.00096 -0.00012 -0.00108 2.12426 A43 2.08233 0.00013 0.00228 -0.00029 0.00199 2.08432 A44 2.19194 0.00005 0.00040 -0.00000 0.00040 2.19234 A45 2.03027 -0.00001 0.00011 0.00025 0.00036 2.03064 A46 2.13822 0.00008 -0.00013 -0.00026 -0.00039 2.13783 A47 1.93291 -0.00005 -0.00142 0.00045 -0.00097 1.93194 A48 1.94120 -0.00002 0.00015 -0.00015 0.00000 1.94120 A49 1.99231 -0.00000 0.00068 -0.00040 0.00028 1.99258 A50 2.19658 0.00004 -0.00000 0.00020 0.00020 2.19678 A51 2.09423 -0.00003 -0.00069 0.00020 -0.00048 2.09374 A52 1.93259 -0.00002 0.00067 -0.00039 0.00028 1.93287 A53 2.10280 0.00006 -0.00081 0.00074 -0.00006 2.10274 A54 2.24773 -0.00003 0.00013 -0.00034 -0.00020 2.24753 A55 1.99636 -0.00003 -0.00035 0.00003 -0.00032 1.99604 A56 2.07707 -0.00001 -0.00014 0.00005 -0.00009 2.07698 A57 2.20971 0.00004 0.00048 -0.00008 0.00040 2.21011 A58 2.11961 0.00005 0.00034 0.00001 0.00036 2.11996 A59 2.08726 -0.00003 -0.00013 -0.00002 -0.00015 2.08710 A60 2.07632 -0.00002 -0.00021 0.00001 -0.00020 2.07612 A61 2.10800 0.00002 0.00010 0.00003 0.00012 2.10812 A62 2.10140 -0.00004 -0.00010 -0.00019 -0.00029 2.10112 A63 2.07372 0.00002 -0.00000 0.00016 0.00016 2.07388 A64 2.08937 0.00005 0.00008 0.00021 0.00029 2.08966 A65 2.10029 0.00001 0.00014 0.00010 0.00024 2.10053 A66 2.09351 -0.00007 -0.00022 -0.00031 -0.00053 2.09297 A67 2.09527 -0.00011 -0.00017 -0.00043 -0.00060 2.09467 A68 2.09296 0.00004 0.00009 0.00015 0.00024 2.09320 A69 2.09495 0.00007 0.00008 0.00028 0.00036 2.09531 A70 2.08993 0.00009 0.00006 0.00040 0.00046 2.09039 A71 2.09324 -0.00008 -0.00012 -0.00041 -0.00054 2.09271 A72 2.10001 -0.00001 0.00006 0.00002 0.00007 2.10009 A73 2.10745 -0.00003 0.00014 -0.00021 -0.00007 2.10738 A74 2.07772 -0.00002 -0.00021 -0.00007 -0.00028 2.07744 A75 2.09801 0.00005 0.00007 0.00028 0.00035 2.09836 A76 3.14084 0.00002 -0.00014 0.00094 0.00080 3.14164 A77 3.14174 0.00000 0.00003 0.00001 0.00004 3.14178 D1 0.00683 0.00012 0.00140 0.00158 0.00298 0.00981 D2 3.13572 0.00008 0.00028 0.00178 0.00206 3.13778 D3 -0.00781 -0.00012 -0.00115 -0.00184 -0.00300 -0.01080 D4 3.12249 -0.00004 -0.00096 -0.00065 -0.00161 3.12088 D5 -0.84368 0.00000 -0.00300 0.00094 -0.00206 -0.84574 D6 1.70280 -0.00009 -0.00360 -0.00051 -0.00411 1.69869 D7 2.92606 -0.00001 -0.00323 -0.00014 -0.00337 2.92269 D8 -0.00889 0.00004 -0.00007 0.00113 0.00106 -0.00783 D9 3.13380 0.00000 -0.00050 0.00058 0.00008 3.13388 D10 0.00795 -0.00002 0.00087 -0.00150 -0.00064 0.00732 D11 -3.12972 0.00002 0.00012 0.00121 0.00133 -3.12840 D12 -0.00066 0.00002 0.00124 -0.00068 0.00056 -0.00010 D13 3.12050 0.00002 0.00062 -0.00041 0.00020 3.12071 D14 0.00605 -0.00004 -0.00072 -0.00030 -0.00102 0.00503 D15 -3.13662 -0.00000 -0.00030 0.00024 -0.00006 -3.13668 D16 -0.00488 0.00000 -0.00139 0.00145 0.00006 -0.00481 D17 3.13298 -0.00004 -0.00068 -0.00114 -0.00181 3.13117 D18 -3.12321 0.00000 -0.00070 0.00117 0.00047 -3.12275 D19 0.01464 -0.00004 0.00001 -0.00141 -0.00141 0.01323 D20 -0.84446 -0.00003 0.00098 0.00066 0.00164 -0.84282 D21 -2.99282 0.00000 0.00240 -0.00021 0.00219 -2.99062 D22 1.21697 -0.00001 0.00296 -0.00113 0.00183 1.21880 D23 2.27179 -0.00003 0.00023 0.00097 0.00119 2.27298 D24 0.12343 0.00000 0.00165 0.00010 0.00175 0.12518 D25 -1.94997 -0.00001 0.00221 -0.00083 0.00138 -1.94858 D26 -0.00382 -0.00008 -0.00122 -0.00086 -0.00208 -0.00590 D27 -3.13353 -0.00005 -0.00019 -0.00104 -0.00122 -3.13475 D28 -0.00246 -0.00001 0.00030 -0.00063 -0.00033 -0.00279 D29 -3.13500 0.00001 0.00110 -0.00024 0.00086 -3.13414 D30 1.16228 0.00000 0.00200 -0.00167 0.00033 1.16261 D31 -1.34396 0.00004 0.00108 0.00098 0.00205 -1.34190 D32 -2.64801 0.00003 0.00212 -0.00019 0.00192 -2.64609 D33 -3.01434 -0.00003 0.00068 -0.00086 -0.00018 -3.01451 D34 0.76261 0.00001 -0.00023 0.00178 0.00155 0.76416 D35 -0.54144 -0.00000 0.00080 0.00062 0.00142 -0.54002 D36 -0.91533 -0.00001 0.00046 0.00012 0.00058 -0.91474 D37 2.86162 0.00003 -0.00045 0.00277 0.00231 2.86393 D38 1.55756 0.00002 0.00058 0.00160 0.00218 1.55974 D39 -0.03719 0.00006 -0.00167 0.00277 0.00110 -0.03609 D40 -2.58784 0.00003 -0.00217 0.00291 0.00074 -2.58710 D41 2.45665 -0.00001 -0.00086 0.00002 -0.00084 2.45581 D42 -0.09400 -0.00003 -0.00136 0.00016 -0.00120 -0.09520 D43 0.07645 -0.00001 -0.00191 0.00153 -0.00038 0.07608 D44 2.66466 0.00000 -0.00046 0.00171 0.00125 2.66590 D45 -2.38622 -0.00003 -0.00268 0.00112 -0.00157 -2.38778 D46 0.20198 -0.00002 -0.00124 0.00129 0.00006 0.20204 D47 -2.92589 0.00004 0.00232 0.00049 0.00281 -2.92308 D48 0.23236 0.00004 0.00181 0.00145 0.00326 0.23562 D49 -0.30212 0.00001 0.00236 0.00047 0.00283 -0.29929 D50 2.85612 0.00002 0.00185 0.00143 0.00328 2.85940 D51 2.24252 0.00005 0.00314 0.00082 0.00396 2.24648 D52 -0.88242 0.00006 0.00264 0.00178 0.00442 -0.87801 D53 0.10927 -0.00001 -0.00278 -0.00154 -0.00432 0.10495 D54 3.11890 0.00001 -0.00139 -0.00091 -0.00231 3.11660 D55 -2.46821 -0.00001 -0.00302 -0.00114 -0.00416 -2.47237 D56 0.54142 0.00001 -0.00163 -0.00052 -0.00215 0.53927 D57 1.27687 -0.00004 -0.00419 -0.00107 -0.00526 1.27161 D58 -1.99669 -0.00002 -0.00280 -0.00044 -0.00324 -1.99993 D59 -0.20852 -0.00002 -0.00150 -0.00043 -0.00193 -0.21045 D60 -2.55537 -0.00001 0.00020 -0.00046 -0.00025 -2.55562 D61 2.28434 0.00006 -0.00014 -0.00020 -0.00034 2.28400 D62 -0.06251 0.00007 0.00156 -0.00022 0.00133 -0.06117 D63 3.13612 0.00001 0.00117 -0.00078 0.00038 3.13650 D64 -0.19773 0.00003 0.00026 -0.00056 -0.00031 -0.19804 D65 -0.02234 0.00001 0.00168 -0.00175 -0.00007 -0.02241 D66 2.92699 0.00002 0.00077 -0.00153 -0.00076 2.92624 D67 -2.82392 0.00003 -0.00371 0.00108 -0.00264 -2.82656 D68 0.51432 -0.00002 -0.00386 -0.00064 -0.00450 0.50983 D69 0.50604 0.00000 -0.00275 0.00081 -0.00195 0.50409 D70 -2.43890 -0.00004 -0.00290 -0.00091 -0.00381 -2.44271 D71 -0.27012 -0.00001 0.00332 -0.00089 0.00242 -0.26770 D72 2.66133 0.00004 0.00357 0.00092 0.00448 2.66580 D73 2.74049 0.00002 0.00049 0.00144 0.00193 2.74242 D74 -0.26463 0.00001 -0.00094 0.00075 -0.00020 -0.26482 D75 -0.09475 0.00005 0.00450 0.00075 0.00525 -0.08950 D76 3.03346 0.00001 0.00333 0.00095 0.00428 3.03774 D77 1.23302 0.00005 0.00545 0.00021 0.00567 1.23868 D78 -1.92196 0.00001 0.00429 0.00041 0.00470 -1.91726 D79 -2.70657 0.00003 0.00313 0.00048 0.00360 -2.70297 D80 0.42164 -0.00001 0.00196 0.00068 0.00264 0.42427 D81 0.00756 0.00010 0.00076 0.00181 0.00256 0.01012 D82 3.13929 0.00007 -0.00012 0.00138 0.00126 3.14056 D83 -3.12154 0.00002 0.00055 0.00048 0.00103 -3.12051 D84 0.01019 -0.00001 -0.00033 0.00006 -0.00027 0.00992 D85 -2.95715 -0.00001 0.00068 -0.00035 0.00033 -2.95682 D86 0.18478 -0.00001 0.00045 0.00014 0.00059 0.18537 D87 0.19471 0.00002 0.00159 0.00010 0.00169 0.19640 D88 -2.94654 0.00002 0.00136 0.00058 0.00194 -2.94460 D89 -3.13257 0.00001 -0.00016 0.00046 0.00031 -3.13226 D90 0.02163 0.00001 -0.00004 0.00052 0.00048 0.02212 D91 0.00869 0.00000 0.00007 -0.00002 0.00005 0.00874 D92 -3.12029 0.00000 0.00019 0.00004 0.00023 -3.12007 D93 3.13448 -0.00001 0.00011 -0.00047 -0.00036 3.13412 D94 -0.00620 -0.00001 0.00020 -0.00064 -0.00044 -0.00664 D95 -0.00678 -0.00000 -0.00012 0.00001 -0.00011 -0.00689 D96 3.13573 -0.00000 -0.00003 -0.00016 -0.00019 3.13553 D97 -0.00469 0.00000 -0.00003 0.00007 0.00004 -0.00465 D98 -3.14004 0.00000 0.00008 -0.00003 0.00005 -3.13999 D99 3.12449 -0.00000 -0.00015 0.00001 -0.00013 3.12436 D100 -0.01086 -0.00000 -0.00003 -0.00009 -0.00013 -0.01099 D101 -0.00131 -0.00000 0.00003 -0.00011 -0.00009 -0.00140 D102 -3.13932 -0.00000 0.00019 -0.00025 -0.00006 -3.13939 D103 3.13406 -0.00000 -0.00008 -0.00000 -0.00009 3.13398 D104 -0.00395 -0.00000 0.00008 -0.00014 -0.00006 -0.00402 D105 0.00318 0.00000 -0.00007 0.00010 0.00003 0.00321 D106 -3.14004 0.00000 0.00005 0.00002 0.00007 -3.13997 D107 3.14119 0.00000 -0.00023 0.00024 0.00000 3.14120 D108 -0.00203 0.00000 -0.00011 0.00016 0.00004 -0.00199 D109 0.00092 0.00000 0.00012 -0.00005 0.00007 0.00099 D110 3.14158 0.00000 0.00003 0.00012 0.00015 -3.14145 D111 -3.13903 0.00000 0.00000 0.00003 0.00003 -3.13900 D112 0.00163 0.00000 -0.00009 0.00020 0.00011 0.00174 Item Value Threshold Converged? Maximum Force 0.000497 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.025600 0.000006 NO RMS Displacement 0.005853 0.000004 NO Predicted change in Energy=-5.859596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.668283 5.269633 7.277873 2 9 0 -1.119085 8.027170 3.897814 3 9 0 3.883604 9.709879 3.941679 4 8 0 3.116829 5.646302 4.845614 5 1 0 3.310436 5.419296 3.914485 6 7 0 5.288184 7.426047 0.937923 7 7 0 4.415779 6.014940 2.462439 8 7 0 4.984951 7.079689 3.076371 9 7 0 2.048262 7.513404 8.464805 10 7 0 -0.472456 9.386679 15.405256 11 6 0 4.621579 6.273098 1.182967 12 6 0 5.493986 7.907160 2.151460 13 6 0 4.948402 7.190596 4.524326 14 6 0 3.543109 6.941240 5.039803 15 6 0 2.431027 8.034821 4.927531 16 6 0 1.068154 7.561949 4.581157 17 6 0 0.115827 8.441076 4.219233 18 6 0 0.354500 9.861476 4.408204 19 6 0 1.641397 10.252828 4.352647 20 6 0 2.664856 9.403703 4.436441 21 6 0 3.080441 7.564531 6.290823 22 6 0 2.301598 6.891738 7.350078 23 6 0 1.019687 5.486064 8.850760 24 6 0 1.321643 6.729617 9.332247 25 6 0 0.937045 7.282752 10.645372 26 6 0 0.394008 6.471861 11.649295 27 6 0 0.027590 7.008061 12.873297 28 6 0 0.206419 8.374892 13.113574 29 6 0 0.754608 9.193947 12.121056 30 6 0 1.115667 8.647325 10.899378 31 6 0 -0.169252 8.934630 14.381372 32 1 0 4.277690 5.604805 0.407123 33 1 0 5.990940 8.832035 2.402912 34 1 0 0.845538 6.504618 4.638611 35 1 0 -0.465695 10.483753 4.760269 36 1 0 3.713006 8.343975 6.703252 37 1 0 0.451581 4.697732 9.322321 38 1 0 0.264017 5.407802 11.484578 39 1 0 -0.390846 6.373419 13.646164 40 1 0 0.893752 10.252428 12.309713 41 1 0 1.541063 9.274904 10.125379 42 1 0 5.316266 8.176248 4.797037 43 1 0 5.600609 6.427876 4.958362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176701 0.000000 3 F 5.979433 5.278289 0.000000 4 O 2.855880 4.950740 4.232930 0.000000 5 H 3.745857 5.140228 4.328783 0.977761 0.000000 6 N 7.612409 7.083460 4.026323 4.811686 4.098592 7 N 5.593981 6.061691 4.015461 2.739104 1.919639 8 N 5.650593 6.231512 2.979869 2.945284 2.502667 9 N 2.566652 5.581528 5.352724 4.210280 5.165635 10 N 9.358802 11.605499 12.267572 11.763478 12.731387 11 C 6.846662 6.588050 4.468396 4.009006 3.147898 12 C 6.919007 6.840824 3.007991 4.245094 3.750415 13 C 4.693751 6.156848 2.796437 2.417174 2.488442 14 C 3.364253 4.921324 2.997861 1.377058 1.907038 15 C 3.708389 3.696440 2.426459 2.486375 2.939489 16 C 3.589867 2.338248 3.598513 2.817216 3.172261 17 C 4.671558 1.341506 3.985354 4.148388 4.407896 18 C 5.571898 2.407619 3.563033 5.058604 5.358570 19 C 5.778400 3.575009 2.343327 4.862098 5.132320 20 C 5.114434 4.062410 1.350511 3.806543 4.069977 21 C 2.869671 4.855569 3.281169 2.401991 3.209660 22 C 1.742850 4.990832 4.697004 2.913427 3.871581 23 C 1.715078 5.963492 7.081081 4.523812 5.442315 24 C 2.544044 6.097037 6.671119 4.952387 5.918140 25 C 3.990916 7.093051 7.714445 6.408325 7.376334 26 C 4.709401 8.049465 9.059216 7.374644 8.333110 27 C 6.084634 9.105643 10.096656 8.708701 9.672723 28 C 6.770161 9.317086 9.971336 9.180134 10.148582 29 C 6.300116 8.514329 8.772629 8.431959 9.387655 30 C 4.982919 7.375676 7.563073 7.046903 8.001619 31 C 8.201733 10.565540 11.225589 10.608587 11.576766 32 H 7.357211 6.868622 5.431392 4.587976 3.643018 33 H 7.425719 7.309925 2.753048 4.937226 4.595296 34 H 3.027838 2.593586 4.470935 2.436867 2.788907 35 H 6.170838 2.684316 4.492814 6.020191 6.373637 36 H 3.736664 5.596423 3.085625 3.329217 4.061161 37 H 2.446876 6.555717 8.114907 5.295682 6.159416 38 H 4.437051 8.144510 9.407689 7.229887 8.160093 39 H 6.783324 9.914411 11.116650 9.501693 10.455401 40 H 7.123732 8.931032 8.902672 9.048273 9.983956 41 H 4.915961 6.885913 6.626828 6.597402 7.521410 42 H 5.283061 6.499583 2.266314 3.352687 3.521795 43 H 4.710079 6.988333 3.841002 2.606287 2.711421 6 7 8 9 10 6 N 0.000000 7 N 2.253100 0.000000 8 N 2.187436 1.354459 0.000000 9 N 8.195040 6.624118 6.152030 0.000000 10 N 15.694992 14.240083 13.678702 7.617941 0.000000 11 C 1.354142 1.321381 2.089882 7.822115 15.424561 12 C 1.321550 2.199939 1.341375 7.203221 14.609946 13 C 3.610149 2.432537 1.452656 4.903304 12.353263 14 C 4.483943 2.874438 2.439906 3.780553 11.381895 15 C 4.944788 3.754443 3.295694 3.595927 10.956297 16 C 5.576762 4.253093 4.223535 4.005707 11.084413 17 C 6.208909 5.240424 5.183423 4.756024 11.241323 18 C 6.505029 5.922484 5.563559 4.983802 11.038316 19 C 5.740217 5.406457 4.782995 4.957805 11.286219 20 C 4.799229 4.294895 3.554387 4.492343 11.408677 21 C 5.791964 4.340609 3.767616 2.407115 9.950687 22 C 7.093724 5.396995 5.049780 1.301255 8.877274 23 C 9.197640 7.254226 7.183768 2.305870 7.771918 24 C 9.310378 7.568269 7.257985 1.376500 6.867329 25 C 10.638962 8.981611 8.585834 2.458226 5.391632 26 C 11.815114 10.039011 9.743779 3.736622 4.832615 27 C 13.049970 11.341449 10.979996 4.875785 3.509798 28 C 13.227665 11.693364 11.191843 5.074012 2.595455 29 C 12.195952 10.807366 10.206479 4.226812 3.511239 30 C 10.868855 9.434094 8.867258 2.843001 4.834430 31 C 14.587177 13.099926 12.562231 6.476342 1.159577 32 H 2.149365 2.100382 3.130557 8.575509 16.180557 33 H 2.148689 3.228110 2.129854 7.350513 14.530796 34 H 5.855017 4.209766 4.461618 4.135694 11.223370 35 H 7.554272 7.005648 6.643245 5.372759 10.701371 36 H 6.046718 4.889048 4.046051 2.562087 9.712373 37 H 10.056568 8.031681 8.076946 3.348542 7.735771 38 H 11.855273 9.950113 9.786744 4.090980 5.634320 39 H 13.959183 12.178171 11.879332 5.839117 3.490100 40 H 12.514674 11.284050 10.585782 4.859883 3.492625 41 H 10.092994 8.809768 8.146646 2.473386 5.651889 42 H 3.931457 3.306430 2.067100 4.956989 12.145318 43 H 4.154261 2.793559 2.084655 5.108100 12.440829 11 12 13 14 15 11 C 0.000000 12 C 2.090270 0.000000 13 C 3.480416 2.538035 0.000000 14 C 4.060135 3.616829 1.517480 0.000000 15 C 4.682302 4.135769 2.685604 1.563730 0.000000 16 C 5.082880 5.060690 3.898392 2.592496 1.483578 17 C 5.849859 5.786652 5.001056 3.830026 2.454970 18 C 6.441007 5.943615 5.315169 4.369658 2.813952 19 C 5.896322 5.018947 4.510324 3.880117 2.423543 20 C 4.920828 3.932525 3.181218 2.683113 1.472985 21 C 5.489363 4.803845 2.598003 1.472279 1.581606 22 C 6.618028 6.184501 3.883267 2.623198 2.681814 23 C 8.508119 8.411996 6.087549 4.796726 4.886693 24 C 8.803905 8.388012 6.040032 4.837847 4.726078 25 C 10.204524 9.659304 7.318926 6.191171 5.957457 26 C 11.289636 10.875602 8.486711 7.336384 7.195443 27 C 12.582079 12.068457 9.692937 8.586440 8.364564 28 C 12.893819 12.179700 9.882517 8.852945 8.489748 29 C 11.963554 11.113522 8.905708 7.936912 7.476681 30 C 10.598916 9.810382 7.579789 6.567938 6.145591 31 C 14.291036 13.516608 11.242481 10.247933 9.846126 32 H 1.080190 3.134155 4.462729 4.877232 5.454286 33 H 3.148266 1.079623 2.877778 4.064502 4.436466 34 H 5.123823 5.455374 4.161385 2.761971 2.222335 35 H 7.510464 6.997322 6.341372 5.357055 3.796873 36 H 5.965533 4.907291 2.757572 2.182565 2.211838 37 H 9.280073 9.335284 7.032534 5.738540 5.862470 38 H 11.218747 10.986650 8.577117 7.391820 7.388642 39 H 13.433754 13.004300 10.601097 9.479866 9.313312 40 H 12.390974 11.395286 9.296626 8.416332 7.859873 41 H 9.923062 9.004427 6.879396 5.942832 5.417330 42 H 4.143196 2.665159 1.086833 2.174458 2.891650 43 H 3.903340 3.174642 1.093391 2.122142 3.553798 16 17 18 19 20 16 C 0.000000 17 C 1.345652 0.000000 18 C 2.413926 1.452656 0.000000 19 C 2.760735 2.372258 1.346234 0.000000 20 C 2.441815 2.733383 2.355440 1.332480 0.000000 21 C 2.640504 3.721391 4.031248 3.613076 2.644617 22 C 3.104430 4.120708 4.611416 4.551636 3.864092 23 C 4.747752 5.567773 6.270806 6.583433 6.127046 24 C 4.830102 5.525033 5.915243 6.108328 5.737933 25 C 6.072054 6.581138 6.774322 6.993988 6.784880 26 C 7.183407 7.691619 7.995276 8.312206 8.110346 27 C 8.375508 8.772350 8.939051 9.259285 9.158319 28 C 8.614267 8.895048 8.832628 9.074120 9.077170 29 C 7.720868 7.963269 7.752017 7.890235 7.921260 30 C 6.410944 6.757703 6.647471 6.761192 6.688920 31 C 9.972945 10.178110 10.029827 10.275768 10.351514 32 H 5.617303 6.316464 7.036996 6.642388 5.767865 33 H 5.530975 6.161884 6.070452 4.973795 3.940161 34 H 1.082038 2.111451 3.400397 3.842427 3.428627 35 H 3.304802 2.191670 1.088072 2.158546 3.327420 36 H 3.479955 4.372582 4.341614 3.668873 2.712946 37 H 5.573377 6.337733 7.128970 7.548008 7.135586 38 H 7.276277 7.874513 8.361726 8.731317 8.450296 39 H 9.258273 9.664313 9.902624 10.273718 10.165576 40 H 8.185332 8.327186 7.929532 7.992113 8.114528 41 H 5.822049 6.132628 5.868397 5.855838 5.800304 42 H 4.297723 5.239137 5.254551 4.244329 2.943917 43 H 4.687382 5.889153 6.293961 5.538277 4.212671 21 22 23 24 25 21 C 0.000000 22 C 1.476912 0.000000 23 C 3.888445 2.423068 0.000000 24 C 3.611192 2.217112 1.367271 0.000000 25 C 4.861650 3.588016 2.540778 1.475863 0.000000 26 C 6.092952 4.722124 3.032337 2.509115 1.400105 27 C 7.277260 5.974160 4.413789 3.780362 2.422026 28 C 7.447591 6.309311 5.213283 4.271895 2.796177 29 C 6.485068 5.518657 4.951111 3.764560 2.421486 30 C 5.125578 4.133527 3.768238 2.485142 1.399459 31 C 8.825794 7.727716 6.625244 5.707759 4.232055 32 H 6.316001 7.332514 9.051170 9.468962 10.899411 33 H 5.019305 6.469192 8.802477 8.616157 9.791847 34 H 2.974561 3.101940 4.337048 4.723084 6.057644 35 H 4.841439 5.221838 6.626868 6.179895 6.844599 36 H 1.085250 2.125899 4.475870 3.903381 4.936848 37 H 4.931473 3.482236 1.080085 2.210354 2.944226 38 H 6.289580 4.842303 2.741197 2.738302 2.161636 39 H 8.220074 6.867212 5.076702 4.655038 3.405133 40 H 6.945029 6.154206 5.890539 4.632342 3.404539 41 H 4.472010 3.736334 4.031352 2.675013 2.145671 42 H 2.757628 4.154060 6.490790 6.214329 7.360635 43 H 3.068988 4.101091 6.084621 6.126293 7.404170 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.408491 1.399264 0.000000 29 C 2.786098 2.423328 1.398733 0.000000 30 C 2.411599 2.787015 2.409070 1.386239 0.000000 31 C 3.721121 2.454528 1.435878 2.455562 3.722612 32 H 11.925653 13.245300 13.627271 12.747952 11.372895 33 H 11.063076 12.186770 12.181458 11.045020 9.797567 34 H 7.025286 8.290509 8.702379 7.951588 6.622792 35 H 8.018294 8.839965 8.641570 7.571917 6.600138 36 H 6.243709 7.310021 7.306801 6.231146 4.944256 37 H 2.926714 4.257560 5.287268 5.304780 4.304347 38 H 1.084551 2.131963 3.385346 3.870488 3.400335 39 H 2.147830 1.084058 2.155521 3.404907 3.871054 40 H 3.870218 3.404964 2.154939 1.084129 2.148173 41 H 3.390443 3.870430 3.394202 2.146577 1.083463 42 H 8.607380 9.724234 9.762929 8.688251 7.423309 43 H 8.478161 9.697492 9.969736 9.079596 7.767646 31 32 33 34 35 31 C 0.000000 32 H 15.038040 0.000000 33 H 13.470040 4.163342 0.000000 34 H 10.092381 5.522211 6.073745 0.000000 35 H 9.749527 8.077978 7.069189 4.191378 0.000000 36 H 8.624055 6.889351 4.890818 3.983509 5.080883 37 H 6.628026 9.743852 9.780347 5.035592 7.425076 38 H 4.584502 11.783819 11.269413 6.957618 8.456601 39 H 2.673843 14.059097 13.159889 9.092957 9.790790 40 H 2.675507 13.218286 11.231364 8.537811 7.674354 41 H 4.599395 10.742591 8.923790 6.185699 5.854297 42 H 11.069125 5.192524 2.572367 4.775652 6.225513 43 H 11.329970 4.810544 3.530250 4.766428 7.299961 36 37 38 39 40 36 H 0.000000 37 H 5.549009 0.000000 38 H 6.586176 2.283579 0.000000 39 H 8.302332 4.713091 2.456362 0.000000 40 H 6.559176 6.322553 4.954576 4.299186 0.000000 41 H 4.158716 4.773089 4.293338 4.954474 2.479088 42 H 2.496444 7.499563 8.826819 10.683088 8.961554 43 H 3.206107 6.967785 8.491835 10.553596 9.530166 41 42 43 41 H 0.000000 42 H 6.621966 0.000000 43 H 7.161254 1.778674 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237727 0.0641775 0.0618417 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.1028841752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.0687932572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.007024 -0.003270 0.002516 Rot= 1.000000 0.000057 0.000046 -0.000165 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 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2097 267. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2061 1759. Error on total polarization charges = 0.00590 SCF Done: E(RwB97XD) = -1754.30533636 A.U. after 11 cycles NFock= 11 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 -0.000039584 0.000116846 -0.000006273 2 9 0.000149150 0.000072902 0.000009961 3 9 0.000209832 0.000032305 -0.000020455 4 8 -0.000072544 -0.000041974 0.000173190 5 1 0.000024906 0.000053568 -0.000041161 6 7 0.000025037 -0.000075981 0.000242017 7 7 0.000069804 -0.000058084 -0.000232000 8 7 0.000036736 0.000217843 0.000131869 9 7 0.000027810 0.000009427 -0.000152630 10 7 -0.000011067 -0.000020415 0.000012070 11 6 -0.000132092 -0.000114190 -0.000157920 12 6 0.000032851 0.000139703 -0.000154807 13 6 0.000127972 -0.000042336 -0.000032731 14 6 -0.000059641 0.000056152 0.000093124 15 6 -0.000074062 0.000039992 -0.000036890 16 6 0.000227944 -0.000044682 0.000050127 17 6 -0.000313514 0.000019186 -0.000067009 18 6 0.000013034 -0.000113709 0.000076494 19 6 0.000086472 0.000057507 -0.000110627 20 6 -0.000295838 -0.000086937 0.000105468 21 6 0.000073715 -0.000073106 -0.000077021 22 6 0.000053325 0.000133609 0.000000949 23 6 -0.000013860 -0.000150729 0.000105357 24 6 -0.000103188 -0.000069216 0.000016709 25 6 -0.000018841 -0.000115472 -0.000008010 26 6 -0.000044280 -0.000050012 0.000097758 27 6 0.000001060 -0.000145365 -0.000077822 28 6 -0.000022439 0.000049811 0.000085056 29 6 0.000059903 0.000010101 -0.000135066 30 6 0.000002023 0.000224389 0.000084772 31 6 0.000040498 0.000007098 -0.000107975 32 1 0.000006451 0.000004986 0.000030367 33 1 -0.000017451 -0.000029655 0.000013759 34 1 -0.000005535 0.000019658 0.000057277 35 1 -0.000026868 -0.000011773 -0.000010228 36 1 0.000014708 -0.000051032 -0.000028714 37 1 0.000013982 0.000032278 0.000032929 38 1 0.000005604 0.000026820 0.000010688 39 1 0.000008552 -0.000010895 -0.000024710 40 1 0.000003410 0.000001283 -0.000014278 41 1 -0.000019071 -0.000007923 0.000049456 42 1 0.000034718 -0.000046300 -0.000004286 43 1 -0.000079620 0.000034321 0.000021217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313514 RMS 0.000091235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226132 RMS 0.000055405 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.96D-06 DEPred=-5.86D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 3.5961D-01 7.0056D-02 Trust test= 8.46D-01 RLast= 2.34D-02 DXMaxT set to 2.14D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00490 0.00989 0.01088 0.01098 0.01133 Eigenvalues --- 0.01452 0.01579 0.01612 0.01614 0.01655 Eigenvalues --- 0.01674 0.01787 0.01839 0.01870 0.01990 Eigenvalues --- 0.02097 0.02105 0.02121 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02225 0.02265 0.02382 0.02423 0.02491 Eigenvalues --- 0.02517 0.02554 0.02561 0.02590 0.02760 Eigenvalues --- 0.02852 0.03917 0.04546 0.05216 0.05482 Eigenvalues --- 0.06444 0.09167 0.09255 0.11043 0.12433 Eigenvalues --- 0.12869 0.15743 0.15817 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16035 Eigenvalues --- 0.16543 0.17508 0.17820 0.20412 0.20755 Eigenvalues --- 0.21958 0.22346 0.22928 0.23225 0.23290 Eigenvalues --- 0.23813 0.24067 0.24247 0.24480 0.24609 Eigenvalues --- 0.24927 0.24983 0.24999 0.25000 0.25811 Eigenvalues --- 0.26939 0.29654 0.30386 0.30552 0.31614 Eigenvalues --- 0.32530 0.33298 0.33820 0.34483 0.34905 Eigenvalues --- 0.34952 0.35080 0.35226 0.35315 0.35352 Eigenvalues --- 0.35389 0.35397 0.35433 0.35646 0.35720 Eigenvalues --- 0.35894 0.35908 0.36128 0.36356 0.40357 Eigenvalues --- 0.41929 0.42529 0.43453 0.45734 0.46182 Eigenvalues --- 0.46788 0.47368 0.47946 0.48912 0.49108 Eigenvalues --- 0.49923 0.50435 0.51294 0.52680 0.54297 Eigenvalues --- 0.54640 0.56380 0.57140 0.57983 0.61459 Eigenvalues --- 0.62679 0.64838 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.22502680D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05851 0.34943 -0.21187 -0.05661 -0.16383 RFO-DIIS coefs: 0.02438 Iteration 1 RMS(Cart)= 0.00238718 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29351 0.00001 -0.00013 0.00003 -0.00010 3.29341 R2 3.24103 0.00001 0.00006 -0.00003 0.00003 3.24106 R3 2.53508 -0.00016 0.00019 -0.00021 -0.00002 2.53506 R4 2.55210 0.00021 -0.00001 0.00023 0.00021 2.55231 R5 1.84770 0.00003 0.00044 -0.00027 0.00017 1.84787 R6 2.60226 -0.00001 -0.00029 0.00003 -0.00026 2.60201 R7 2.55896 -0.00000 -0.00022 0.00014 -0.00008 2.55888 R8 2.49737 -0.00004 -0.00020 0.00016 -0.00004 2.49733 R9 2.55956 0.00023 -0.00043 0.00057 0.00013 2.55969 R10 2.49705 -0.00006 0.00014 -0.00015 -0.00001 2.49704 R11 2.53483 0.00005 0.00012 -0.00007 0.00005 2.53488 R12 2.74512 0.00012 -0.00003 0.00013 0.00010 2.74522 R13 2.45902 -0.00007 0.00002 -0.00007 -0.00005 2.45896 R14 2.60121 0.00018 -0.00040 0.00046 0.00007 2.60128 R15 2.19128 0.00001 -0.00004 0.00002 -0.00002 2.19127 R16 2.04126 -0.00003 0.00006 -0.00005 0.00001 2.04127 R17 2.04019 -0.00003 0.00010 -0.00010 0.00000 2.04019 R18 2.86762 0.00015 0.00002 0.00016 0.00018 2.86780 R19 2.05382 -0.00003 0.00009 -0.00012 -0.00003 2.05379 R20 2.06621 -0.00006 0.00025 -0.00025 -0.00000 2.06621 R21 2.95502 -0.00001 0.00118 -0.00051 0.00067 2.95569 R22 2.78220 -0.00009 -0.00017 -0.00018 -0.00036 2.78185 R23 2.80356 -0.00011 -0.00030 -0.00017 -0.00048 2.80308 R24 2.78354 -0.00007 -0.00050 0.00002 -0.00048 2.78306 R25 2.98880 -0.00005 0.00072 -0.00019 0.00053 2.98934 R26 2.54291 0.00012 0.00002 0.00013 0.00015 2.54306 R27 2.04476 -0.00002 0.00003 -0.00004 -0.00001 2.04475 R28 2.74512 -0.00006 -0.00056 0.00003 -0.00053 2.74459 R29 2.54401 0.00007 0.00053 -0.00007 0.00047 2.54448 R30 2.05616 0.00001 0.00012 -0.00003 0.00009 2.05624 R31 2.51802 -0.00002 0.00055 -0.00017 0.00039 2.51841 R32 2.79096 -0.00001 -0.00004 0.00001 -0.00004 2.79092 R33 2.05083 -0.00004 0.00015 -0.00016 -0.00001 2.05082 R34 2.58377 -0.00003 0.00008 -0.00009 -0.00000 2.58376 R35 2.04106 -0.00002 0.00010 -0.00007 0.00003 2.04109 R36 2.78898 -0.00004 0.00006 -0.00011 -0.00004 2.78894 R37 2.64581 0.00003 -0.00010 0.00009 -0.00001 2.64581 R38 2.64459 0.00015 -0.00028 0.00037 0.00008 2.64468 R39 2.61845 -0.00014 0.00021 -0.00030 -0.00010 2.61835 R40 2.04950 -0.00003 0.00015 -0.00013 0.00002 2.04952 R41 2.64422 0.00011 -0.00019 0.00026 0.00007 2.64429 R42 2.04857 -0.00001 0.00010 -0.00009 0.00002 2.04859 R43 2.64322 0.00006 -0.00013 0.00015 0.00002 2.64324 R44 2.71342 -0.00010 0.00023 -0.00027 -0.00004 2.71337 R45 2.61961 -0.00016 0.00026 -0.00035 -0.00009 2.61952 R46 2.04871 -0.00000 0.00007 -0.00004 0.00003 2.04874 R47 2.04745 -0.00005 0.00015 -0.00017 -0.00002 2.04743 A1 1.55277 0.00012 -0.00046 0.00061 0.00015 1.55292 A2 1.86640 -0.00012 0.00031 -0.00077 -0.00047 1.86594 A3 1.79308 0.00018 -0.00087 0.00117 0.00029 1.79337 A4 1.79247 0.00011 -0.00062 0.00083 0.00021 1.79268 A5 1.90908 -0.00010 0.00007 -0.00018 -0.00012 1.90896 A6 2.09583 0.00009 0.00020 -0.00004 0.00016 2.09599 A7 2.27804 0.00002 -0.00027 0.00024 -0.00003 2.27801 A8 1.95044 0.00001 -0.00007 0.00010 0.00002 1.95046 A9 2.00229 -0.00014 0.00094 -0.00122 -0.00028 2.00201 A10 2.15736 0.00009 -0.00058 0.00074 0.00016 2.15752 A11 2.12353 0.00005 -0.00035 0.00048 0.00012 2.12365 A12 1.92783 -0.00005 0.00049 -0.00060 -0.00011 1.92772 A13 2.21108 0.00005 -0.00050 0.00054 0.00004 2.21112 A14 2.14426 0.00000 0.00001 0.00006 0.00007 2.14433 A15 1.92767 0.00015 0.00038 -0.00021 0.00016 1.92784 A16 1.88687 -0.00009 -0.00040 0.00031 -0.00009 1.88677 A17 1.90436 0.00002 -0.00011 0.00026 0.00015 1.90451 A18 1.95761 -0.00001 -0.00042 0.00041 -0.00001 1.95760 A19 1.87856 -0.00009 0.00044 -0.00059 -0.00015 1.87841 A20 1.90829 0.00001 0.00012 -0.00018 -0.00005 1.90824 A21 1.97501 0.00004 0.00017 -0.00010 0.00007 1.97508 A22 2.01237 -0.00007 0.00068 -0.00077 -0.00008 2.01229 A23 2.00496 -0.00009 -0.00012 0.00008 -0.00005 2.00491 A24 2.11682 0.00004 -0.00074 0.00041 -0.00033 2.11649 A25 2.10609 0.00005 -0.00011 0.00039 0.00027 2.10637 A26 2.03439 -0.00003 -0.00027 -0.00022 -0.00049 2.03390 A27 2.16634 0.00002 0.00001 0.00005 0.00007 2.16641 A28 1.94357 0.00002 0.00046 0.00002 0.00047 1.94404 A29 2.07563 -0.00006 0.00005 -0.00023 -0.00017 2.07546 A30 2.09270 0.00005 -0.00031 0.00033 0.00003 2.09273 A31 2.09982 0.00002 -0.00040 0.00023 -0.00017 2.09965 A32 2.08066 -0.00002 0.00040 -0.00024 0.00016 2.08083 A33 2.10258 -0.00000 0.00000 0.00000 0.00000 2.10258 A34 2.11104 0.00007 -0.00040 0.00036 -0.00004 2.11100 A35 2.07613 -0.00000 -0.00017 0.00005 -0.00011 2.07602 A36 2.08006 -0.00006 0.00045 -0.00030 0.00015 2.08021 A37 2.02188 0.00004 0.00118 -0.00020 0.00098 2.02286 A38 2.06855 -0.00004 -0.00045 0.00004 -0.00041 2.06813 A39 2.17448 0.00000 -0.00069 0.00035 -0.00035 2.17413 A40 2.14884 -0.00006 -0.00167 0.00034 -0.00133 2.14751 A41 2.06700 -0.00006 -0.00040 0.00001 -0.00039 2.06661 A42 2.12426 0.00002 -0.00066 0.00020 -0.00046 2.12380 A43 2.08432 0.00004 0.00115 -0.00015 0.00100 2.08532 A44 2.19234 -0.00005 0.00025 -0.00029 -0.00004 2.19230 A45 2.03064 -0.00000 0.00017 -0.00023 -0.00006 2.03058 A46 2.13783 -0.00007 -0.00014 -0.00036 -0.00050 2.13733 A47 1.93194 0.00003 -0.00071 0.00058 -0.00014 1.93180 A48 1.94120 0.00005 -0.00001 0.00033 0.00031 1.94151 A49 1.99258 -0.00007 0.00040 -0.00047 -0.00008 1.99251 A50 2.19678 -0.00008 0.00005 -0.00018 -0.00013 2.19664 A51 2.09374 0.00015 -0.00044 0.00065 0.00021 2.09395 A52 1.93287 -0.00011 0.00041 -0.00057 -0.00016 1.93270 A53 2.10274 0.00010 -0.00035 0.00052 0.00017 2.10291 A54 2.24753 0.00001 -0.00006 0.00005 -0.00001 2.24751 A55 1.99604 0.00005 -0.00026 0.00034 0.00008 1.99612 A56 2.07698 0.00003 -0.00009 0.00015 0.00005 2.07703 A57 2.21011 -0.00009 0.00035 -0.00048 -0.00013 2.20998 A58 2.11996 -0.00007 0.00027 -0.00036 -0.00009 2.11987 A59 2.08710 0.00002 -0.00009 0.00011 0.00002 2.08712 A60 2.07612 0.00005 -0.00017 0.00025 0.00008 2.07619 A61 2.10812 -0.00002 0.00009 -0.00013 -0.00004 2.10808 A62 2.10112 0.00002 -0.00014 0.00014 0.00000 2.10112 A63 2.07388 0.00001 0.00005 -0.00001 0.00004 2.07392 A64 2.08966 -0.00002 0.00014 -0.00014 -0.00000 2.08966 A65 2.10053 -0.00001 0.00014 -0.00016 -0.00001 2.10052 A66 2.09297 0.00003 -0.00028 0.00029 0.00002 2.09299 A67 2.09467 0.00005 -0.00029 0.00031 0.00002 2.09469 A68 2.09320 -0.00001 0.00013 -0.00012 0.00001 2.09321 A69 2.09531 -0.00003 0.00016 -0.00019 -0.00003 2.09528 A70 2.09039 -0.00002 0.00019 -0.00019 0.00001 2.09039 A71 2.09271 0.00003 -0.00025 0.00025 0.00001 2.09272 A72 2.10009 -0.00000 0.00005 -0.00007 -0.00001 2.10007 A73 2.10738 -0.00003 0.00004 -0.00010 -0.00006 2.10732 A74 2.07744 0.00004 -0.00020 0.00028 0.00008 2.07752 A75 2.09836 -0.00001 0.00016 -0.00018 -0.00002 2.09835 A76 3.14164 -0.00005 -0.00009 -0.00153 -0.00162 3.14002 A77 3.14178 -0.00000 0.00001 -0.00009 -0.00008 3.14170 D1 0.00981 -0.00005 -0.00068 -0.00017 -0.00085 0.00896 D2 3.13778 -0.00004 -0.00041 -0.00042 -0.00083 3.13695 D3 -0.01080 0.00005 0.00076 0.00013 0.00090 -0.00990 D4 3.12088 0.00002 -0.00006 0.00036 0.00030 3.12118 D5 -0.84574 -0.00001 -0.00151 0.00044 -0.00107 -0.84681 D6 1.69869 0.00002 -0.00163 -0.00007 -0.00170 1.69700 D7 2.92269 -0.00003 -0.00138 -0.00021 -0.00158 2.92111 D8 -0.00783 -0.00004 -0.00020 -0.00034 -0.00054 -0.00837 D9 3.13388 0.00000 -0.00012 0.00017 0.00005 3.13394 D10 0.00732 0.00003 0.00032 0.00005 0.00037 0.00769 D11 -3.12840 0.00000 0.00063 -0.00041 0.00022 -3.12818 D12 -0.00010 -0.00001 0.00022 -0.00043 -0.00021 -0.00031 D13 3.12071 0.00001 -0.00007 0.00031 0.00023 3.12094 D14 0.00503 0.00003 -0.00001 0.00048 0.00047 0.00550 D15 -3.13668 -0.00001 -0.00009 -0.00002 -0.00011 -3.13679 D16 -0.00481 -0.00001 -0.00036 0.00025 -0.00011 -0.00493 D17 3.13117 0.00001 -0.00065 0.00069 0.00004 3.13120 D18 -3.12275 -0.00003 -0.00004 -0.00058 -0.00062 -3.12337 D19 0.01323 -0.00001 -0.00033 -0.00013 -0.00047 0.01276 D20 -0.84282 -0.00002 0.00098 -0.00100 -0.00002 -0.84284 D21 -2.99062 -0.00004 0.00153 -0.00158 -0.00005 -2.99067 D22 1.21880 -0.00002 0.00167 -0.00169 -0.00002 1.21878 D23 2.27298 0.00000 0.00063 -0.00010 0.00052 2.27351 D24 0.12518 -0.00002 0.00117 -0.00068 0.00050 0.12568 D25 -1.94858 0.00000 0.00132 -0.00079 0.00053 -1.94806 D26 -0.00590 0.00004 0.00040 0.00016 0.00055 -0.00535 D27 -3.13475 0.00003 0.00014 0.00040 0.00054 -3.13421 D28 -0.00279 0.00000 0.00022 -0.00005 0.00017 -0.00262 D29 -3.13414 -0.00001 0.00026 -0.00045 -0.00019 -3.13433 D30 1.16261 0.00005 0.00157 -0.00063 0.00094 1.16355 D31 -1.34190 0.00006 0.00112 0.00038 0.00150 -1.34040 D32 -2.64609 0.00002 0.00143 -0.00008 0.00135 -2.64474 D33 -3.01451 0.00004 0.00104 -0.00011 0.00092 -3.01359 D34 0.76416 0.00005 0.00059 0.00090 0.00149 0.76565 D35 -0.54002 0.00001 0.00090 0.00044 0.00134 -0.53869 D36 -0.91474 -0.00001 0.00122 -0.00047 0.00076 -0.91399 D37 2.86393 -0.00000 0.00077 0.00054 0.00132 2.86525 D38 1.55974 -0.00004 0.00109 0.00008 0.00117 1.56091 D39 -0.03609 -0.00001 -0.00049 0.00057 0.00008 -0.03601 D40 -2.58710 -0.00003 -0.00102 0.00086 -0.00016 -2.58726 D41 2.45581 0.00002 -0.00022 -0.00022 -0.00044 2.45536 D42 -0.09520 0.00000 -0.00075 0.00007 -0.00068 -0.09588 D43 0.07608 -0.00002 -0.00093 0.00046 -0.00047 0.07561 D44 2.66590 -0.00000 -0.00007 0.00015 0.00009 2.66599 D45 -2.38778 -0.00003 -0.00090 -0.00004 -0.00093 -2.38872 D46 0.20204 -0.00002 -0.00003 -0.00035 -0.00038 0.20166 D47 -2.92308 -0.00001 0.00118 0.00042 0.00160 -2.92148 D48 0.23562 -0.00000 0.00116 0.00069 0.00185 0.23747 D49 -0.29929 0.00001 0.00153 0.00019 0.00172 -0.29757 D50 2.85940 0.00002 0.00151 0.00046 0.00197 2.86137 D51 2.24648 0.00005 0.00174 0.00050 0.00224 2.24872 D52 -0.87801 0.00006 0.00172 0.00077 0.00249 -0.87552 D53 0.10495 -0.00003 -0.00158 -0.00134 -0.00292 0.10202 D54 3.11660 -0.00001 -0.00080 -0.00086 -0.00166 3.11493 D55 -2.47237 -0.00003 -0.00188 -0.00100 -0.00287 -2.47525 D56 0.53927 -0.00002 -0.00110 -0.00051 -0.00161 0.53766 D57 1.27161 -0.00002 -0.00224 -0.00109 -0.00333 1.26828 D58 -1.99993 -0.00001 -0.00146 -0.00061 -0.00207 -2.00200 D59 -0.21045 0.00001 -0.00104 0.00018 -0.00086 -0.21131 D60 -2.55562 -0.00003 0.00005 -0.00067 -0.00063 -2.55625 D61 2.28400 0.00003 -0.00053 0.00038 -0.00015 2.28385 D62 -0.06117 -0.00000 0.00055 -0.00047 0.00008 -0.06109 D63 3.13650 -0.00002 0.00066 -0.00098 -0.00033 3.13618 D64 -0.19804 0.00000 -0.00004 -0.00029 -0.00033 -0.19837 D65 -0.02241 -0.00002 0.00068 -0.00126 -0.00058 -0.02299 D66 2.92624 -0.00000 -0.00002 -0.00057 -0.00059 2.92565 D67 -2.82656 0.00002 -0.00212 0.00128 -0.00085 -2.82740 D68 0.50983 -0.00000 -0.00220 0.00023 -0.00198 0.50785 D69 0.50409 0.00000 -0.00141 0.00057 -0.00085 0.50325 D70 -2.44271 -0.00003 -0.00149 -0.00048 -0.00198 -2.44469 D71 -0.26770 -0.00003 0.00176 -0.00094 0.00082 -0.26688 D72 2.66580 -0.00001 0.00190 0.00013 0.00203 2.66783 D73 2.74242 0.00003 0.00042 0.00138 0.00180 2.74422 D74 -0.26482 0.00003 -0.00041 0.00089 0.00049 -0.26434 D75 -0.08950 0.00002 0.00199 0.00001 0.00200 -0.08751 D76 3.03774 0.00002 0.00229 -0.00027 0.00202 3.03976 D77 1.23868 -0.00002 0.00249 -0.00051 0.00197 1.24065 D78 -1.91726 -0.00001 0.00278 -0.00079 0.00199 -1.91527 D79 -2.70297 0.00001 0.00112 0.00044 0.00156 -2.70141 D80 0.42427 0.00002 0.00142 0.00016 0.00158 0.42585 D81 0.01012 -0.00004 -0.00073 -0.00008 -0.00080 0.00932 D82 3.14056 -0.00002 -0.00077 0.00036 -0.00042 3.14014 D83 -3.12051 -0.00001 0.00019 -0.00033 -0.00015 -3.12066 D84 0.00992 0.00001 0.00014 0.00010 0.00024 0.01016 D85 -2.95682 0.00001 0.00063 0.00019 0.00082 -2.95600 D86 0.18537 0.00001 0.00054 0.00034 0.00089 0.18626 D87 0.19640 -0.00001 0.00068 -0.00026 0.00041 0.19681 D88 -2.94460 -0.00000 0.00060 -0.00011 0.00048 -2.94411 D89 -3.13226 0.00000 -0.00001 0.00013 0.00012 -3.13214 D90 0.02212 0.00000 0.00010 0.00005 0.00015 0.02227 D91 0.00874 0.00000 0.00007 -0.00002 0.00005 0.00879 D92 -3.12007 0.00000 0.00018 -0.00010 0.00008 -3.11999 D93 3.13412 -0.00000 -0.00001 -0.00010 -0.00011 3.13401 D94 -0.00664 -0.00000 -0.00000 -0.00012 -0.00012 -0.00676 D95 -0.00689 -0.00000 -0.00009 0.00005 -0.00004 -0.00693 D96 3.13553 -0.00000 -0.00008 0.00003 -0.00005 3.13548 D97 -0.00465 -0.00000 -0.00002 0.00001 -0.00002 -0.00466 D98 -3.13999 -0.00000 0.00004 -0.00006 -0.00002 -3.14001 D99 3.12436 -0.00000 -0.00013 0.00009 -0.00004 3.12431 D100 -0.01099 -0.00000 -0.00007 0.00002 -0.00005 -0.01103 D101 -0.00140 -0.00000 -0.00001 -0.00003 -0.00004 -0.00143 D102 -3.13939 -0.00000 0.00007 -0.00013 -0.00006 -3.13945 D103 3.13398 -0.00000 -0.00007 0.00004 -0.00004 3.13394 D104 -0.00402 -0.00000 0.00001 -0.00007 -0.00006 -0.00407 D105 0.00321 0.00000 -0.00001 0.00006 0.00005 0.00327 D106 -3.13997 -0.00000 0.00004 -0.00004 0.00001 -3.13997 D107 3.14120 0.00000 -0.00009 0.00017 0.00008 3.14127 D108 -0.00199 0.00000 -0.00004 0.00007 0.00003 -0.00196 D109 0.00099 -0.00000 0.00006 -0.00007 -0.00002 0.00098 D110 -3.14145 -0.00000 0.00005 -0.00005 -0.00000 -3.14145 D111 -3.13900 0.00000 0.00001 0.00002 0.00003 -3.13897 D112 0.00174 0.00000 -0.00000 0.00005 0.00005 0.00179 Item Value Threshold Converged? Maximum Force 0.000226 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.009402 0.000006 NO RMS Displacement 0.002387 0.000004 NO Predicted change in Energy=-1.736831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670560 5.268735 7.279288 2 9 0 -1.117671 8.027792 3.898604 3 9 0 3.886428 9.709369 3.945923 4 8 0 3.116458 5.645631 4.846281 5 1 0 3.308201 5.419507 3.914456 6 7 0 5.285802 7.427826 0.937033 7 7 0 4.412916 6.016178 2.460414 8 7 0 4.983620 7.079669 3.075257 9 7 0 2.048818 7.513235 8.465114 10 7 0 -0.476633 9.386210 15.404258 11 6 0 4.617808 6.275509 1.181037 12 6 0 5.492893 7.907604 2.150857 13 6 0 4.948701 7.188847 4.523437 14 6 0 3.543725 6.940115 5.040366 15 6 0 2.432034 8.034665 4.928702 16 6 0 1.069143 7.562077 4.583090 17 6 0 0.117392 8.441385 4.219795 18 6 0 0.356653 9.861644 4.406917 19 6 0 1.643706 10.253479 4.352396 20 6 0 2.666400 9.403281 4.437885 21 6 0 3.082274 7.563430 6.291601 22 6 0 2.303125 6.891103 7.350901 23 6 0 1.022071 5.485090 8.852246 24 6 0 1.322594 6.729333 9.332840 25 6 0 0.937204 7.282821 10.645559 26 6 0 0.395478 6.471723 11.650018 27 6 0 0.028142 7.008190 12.873570 28 6 0 0.204725 8.375522 13.112865 29 6 0 0.751657 9.194771 12.119800 30 6 0 1.113643 8.647909 10.898560 31 6 0 -0.171975 8.935583 14.380189 32 1 0 4.272714 5.608410 0.404696 33 1 0 5.991033 8.831687 2.402878 34 1 0 0.845723 6.505020 4.642345 35 1 0 -0.464157 10.484769 4.756183 36 1 0 3.715610 8.342418 6.703699 37 1 0 0.454642 4.696537 9.324285 38 1 0 0.267291 5.407320 11.486041 39 1 0 -0.389290 6.373406 13.646877 40 1 0 0.889060 10.253629 12.307709 41 1 0 1.538068 9.275646 10.124169 42 1 0 5.317753 8.173840 4.796858 43 1 0 5.600660 6.425081 4.956000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.178384 0.000000 3 F 5.978347 5.279294 0.000000 4 O 2.855206 4.949811 4.232902 0.000000 5 H 3.745223 5.137290 4.328770 0.977852 0.000000 6 N 7.612874 7.080631 4.027047 4.812950 4.099914 7 N 5.594706 6.058248 4.015419 2.740523 1.921106 8 N 5.650640 6.229173 2.979466 2.946063 2.503481 9 N 2.566523 5.580720 5.350038 4.209959 5.165097 10 N 9.358374 11.603289 12.265161 11.763210 12.730877 11 C 6.847520 6.584176 4.468882 4.010587 3.149506 12 C 6.919153 6.838759 3.008214 4.246089 3.751504 13 C 4.693373 6.155901 2.795528 2.417200 2.488505 14 C 3.363783 4.920902 2.997335 1.376922 1.906671 15 C 3.708837 3.696155 2.426056 2.486506 2.938607 16 C 3.590349 2.338283 3.599157 2.816653 3.170340 17 C 4.673172 1.341494 3.986028 4.147664 4.405251 18 C 5.574198 2.407286 3.563006 5.058095 5.356000 19 C 5.780579 3.575586 2.343305 4.862631 5.131240 20 C 5.114659 4.062264 1.350624 3.806477 4.068948 21 C 2.869511 4.856090 3.279318 2.401681 3.209091 22 C 1.742798 4.991219 4.695034 2.913045 3.871036 23 C 1.715093 5.965099 7.079624 4.523272 5.441733 24 C 2.543914 6.096869 6.668788 4.951926 5.917530 25 C 3.990756 7.092172 7.711756 6.407899 7.375725 26 C 4.709171 8.049559 9.056608 7.374076 8.332468 27 C 6.084343 9.105081 10.093840 8.708136 9.672043 28 C 6.769891 9.315163 9.968295 9.179701 10.147922 29 C 6.299897 8.511421 8.769485 8.431652 9.387023 30 C 4.982781 7.373107 7.560039 7.046632 8.001023 31 C 8.201433 10.563241 11.222445 10.608156 11.576095 32 H 7.358437 6.864186 5.432069 4.589770 3.644775 33 H 7.425665 7.308702 2.753303 4.938051 4.596240 34 H 3.026917 2.593627 4.471996 2.436468 2.787824 35 H 6.174957 2.683143 4.492811 6.020479 6.371504 36 H 3.736451 5.597156 3.082703 3.328910 4.060697 37 H 2.447014 6.558006 8.113717 5.295145 6.158874 38 H 4.436794 8.145809 9.405273 7.229174 8.159423 39 H 6.783027 9.914452 11.113906 9.501074 10.454729 40 H 7.123547 8.927170 8.899432 9.048086 9.983369 41 H 4.915917 6.882423 6.623717 6.597304 7.520885 42 H 5.282435 6.499452 2.265089 3.352608 3.521829 43 H 4.709617 6.987327 3.839973 2.605924 2.711339 6 7 8 9 10 6 N 0.000000 7 N 2.252858 0.000000 8 N 2.187356 1.354529 0.000000 9 N 8.194960 6.624693 6.152366 0.000000 10 N 15.695271 14.241064 13.679867 7.618245 0.000000 11 C 1.354101 1.321377 2.090110 7.822368 15.424973 12 C 1.321530 2.199925 1.341399 7.203265 14.610755 13 C 3.610131 2.432752 1.452710 4.904219 12.355360 14 C 4.484422 2.874945 2.440170 3.780491 11.382307 15 C 4.944256 3.753748 3.295128 3.595129 10.955560 16 C 5.576017 4.251632 4.222488 4.004030 11.082173 17 C 6.206149 5.237229 5.181159 4.755481 11.240008 18 C 6.500775 5.918594 5.560714 4.984718 11.039108 19 C 5.737063 5.403966 4.781128 4.958579 11.286791 20 C 4.797881 4.293388 3.553230 4.491353 11.407904 21 C 5.791833 4.340806 3.767495 2.407220 9.951324 22 C 7.093810 5.397552 5.049925 1.301227 8.877453 23 C 9.198056 7.255026 7.184021 2.305960 7.771339 24 C 9.310450 7.568944 7.258319 1.376536 6.867192 25 C 10.638929 8.982292 8.586282 2.458275 5.391511 26 C 11.815136 10.039728 9.744084 3.736561 4.832094 27 C 13.049904 11.342140 10.980383 4.875724 3.509154 28 C 13.227485 11.694020 11.192438 5.074033 2.595423 29 C 12.195690 10.807961 10.207200 4.226928 3.511838 30 C 10.868649 9.434698 8.867930 2.843184 4.834809 31 C 14.586950 13.100580 12.562885 6.476350 1.159568 32 H 2.149420 2.100454 3.130796 8.575804 16.180696 33 H 2.148692 3.228135 2.129916 7.350516 14.531830 34 H 5.856212 4.210066 4.461859 4.132492 11.219119 35 H 7.549360 7.001764 6.640670 5.375986 10.704601 36 H 6.046190 4.889079 4.045736 2.562874 9.714121 37 H 10.057139 8.032565 8.077209 3.348635 7.734751 38 H 11.855356 9.950822 9.786818 4.090808 5.633596 39 H 13.959176 12.178906 11.879651 5.839028 3.488984 40 H 12.514343 11.284625 10.586672 4.860076 3.493730 41 H 10.092741 8.810336 8.147473 2.473747 5.652485 42 H 3.931388 3.306541 2.067068 4.957664 12.147497 43 H 4.154122 2.793902 2.084807 5.110141 12.444592 11 12 13 14 15 11 C 0.000000 12 C 2.090468 0.000000 13 C 3.480706 2.538089 0.000000 14 C 4.060760 3.617258 1.517577 0.000000 15 C 4.681583 4.135387 2.685751 1.564086 0.000000 16 C 5.081559 5.060109 3.897926 2.592198 1.483327 17 C 5.846264 5.784586 5.000259 3.829739 2.454697 18 C 6.436156 5.940458 5.314539 4.369670 2.813773 19 C 5.892966 5.016587 4.510456 3.880948 2.424196 20 C 4.919147 3.931490 3.181185 2.683257 1.472732 21 C 5.489487 4.803676 2.598127 1.472090 1.581888 22 C 6.618453 6.184525 3.883590 2.622987 2.681678 23 C 8.508909 8.412220 6.087676 4.796485 4.886975 24 C 8.804333 8.388122 6.040708 4.837684 4.725588 25 C 10.204837 9.659432 7.319926 6.191089 5.956698 26 C 11.290089 10.875636 8.487299 7.336099 7.194889 27 C 12.582415 12.068513 9.693774 8.586212 8.363807 28 C 12.893947 12.179872 9.883915 8.852940 8.488676 29 C 11.963517 11.113773 8.907505 7.937097 7.475387 30 C 10.598948 9.810616 7.581472 6.568127 6.144382 31 C 14.291103 13.516806 11.244019 10.247956 9.844954 32 H 1.080193 3.134359 4.463044 4.877940 5.453572 33 H 3.148442 1.079624 2.877873 4.064936 4.436384 34 H 5.124642 5.456276 4.161272 2.761693 2.222206 35 H 7.505058 6.993993 6.341632 5.358026 3.797459 36 H 5.965388 4.906747 2.757676 2.182355 2.211988 37 H 9.281033 9.335576 7.032518 5.738295 5.862962 38 H 11.219352 10.986537 8.577137 7.391293 7.388352 39 H 13.434201 13.004319 10.601709 9.479546 9.312691 40 H 12.390796 11.395646 9.298842 8.416703 7.858391 41 H 9.922964 9.004770 6.881522 5.943266 5.415911 42 H 4.143398 2.665123 1.086817 2.174522 2.892079 43 H 3.903680 3.174636 1.093389 2.122112 3.554109 16 17 18 19 20 16 C 0.000000 17 C 1.345732 0.000000 18 C 2.413853 1.452376 0.000000 19 C 2.761700 2.372952 1.346482 0.000000 20 C 2.441791 2.733175 2.354992 1.332684 0.000000 21 C 2.640400 3.722058 4.032721 3.614742 2.644668 22 C 3.103820 4.121241 4.613015 4.553179 3.863763 23 C 4.747819 5.569356 6.273592 6.585789 6.127203 24 C 4.828854 5.525112 5.916852 6.109627 5.737281 25 C 6.070332 6.580639 6.775546 6.994845 6.783929 26 C 7.182212 7.691886 7.997223 8.313545 8.109622 27 C 8.373920 8.772105 8.940600 9.260256 9.157381 28 C 8.611967 8.893743 8.833186 9.074316 9.075869 29 C 7.718062 7.961153 7.751729 7.889815 7.919693 30 C 6.408290 6.755818 6.647377 6.760997 6.687448 31 C 9.970459 10.176521 10.030114 10.275708 10.350097 32 H 5.615929 6.312482 7.031594 6.638727 5.766100 33 H 5.530844 6.160615 6.068214 4.972059 3.939691 34 H 1.082034 2.111522 3.400227 3.843410 3.428788 35 H 3.305011 2.191194 1.088118 2.158617 3.327358 36 H 3.479899 4.373413 4.343483 3.670635 2.712966 37 H 5.573855 6.339829 7.132211 7.550705 7.135980 38 H 7.275760 7.875681 8.364388 8.733193 8.449848 39 H 9.257008 9.664530 9.904599 10.274990 10.164787 40 H 8.182091 8.324305 7.928406 7.991025 8.112715 41 H 5.818914 6.129922 5.867376 5.854970 5.798556 42 H 4.297747 5.239115 5.254831 4.245122 2.944497 43 H 4.686839 5.888438 6.293732 5.538813 4.212838 21 22 23 24 25 21 C 0.000000 22 C 1.476893 0.000000 23 C 3.888552 2.423223 0.000000 24 C 3.611277 2.217136 1.367269 0.000000 25 C 4.861792 3.588030 2.540671 1.475841 0.000000 26 C 6.092891 4.722013 3.032093 2.509028 1.400101 27 C 7.277247 5.974038 4.413476 3.780229 2.421951 28 C 7.447780 6.309280 5.213015 4.271787 2.796090 29 C 6.485441 5.518727 4.950936 3.764506 2.421439 30 C 5.125980 4.133657 3.768184 2.485171 1.399502 31 C 8.825995 7.727672 6.624938 5.707628 4.231945 32 H 6.316241 7.333099 9.052237 9.469500 10.899750 33 H 5.019116 6.469116 8.802536 8.616182 9.791934 34 H 2.973624 3.099896 4.335276 4.720006 6.054083 35 H 4.844472 5.225404 6.631998 6.183977 6.848433 36 H 1.085246 2.126099 4.476129 3.903966 4.937667 37 H 4.931601 3.482420 1.080098 2.210355 2.944061 38 H 6.289288 4.842067 2.740915 2.738185 2.161642 39 H 8.219975 6.867053 5.076369 4.654905 3.405074 40 H 6.945567 6.154357 5.890406 4.632328 3.404521 41 H 4.472676 3.736626 4.031420 2.675134 2.145749 42 H 2.757575 4.154098 6.490642 6.214742 7.361415 43 H 3.069517 4.102007 6.085047 6.127899 7.406391 26 27 28 29 30 26 C 0.000000 27 C 1.385573 0.000000 28 C 2.408476 1.399300 0.000000 29 C 2.786135 2.423382 1.398743 0.000000 30 C 2.411687 2.787051 2.409040 1.386189 0.000000 31 C 3.721081 2.454545 1.435856 2.455531 3.722541 32 H 11.926254 13.245700 13.627289 12.747686 11.372751 33 H 11.062968 12.186738 12.181677 11.045427 9.797924 34 H 7.022200 8.287018 8.698239 7.947071 6.618457 35 H 8.022996 8.844260 8.644679 7.573979 6.602447 36 H 6.244105 7.310601 7.307860 6.232630 4.945748 37 H 2.926401 4.257119 5.286845 5.304454 4.304180 38 H 1.084562 2.131950 3.385365 3.870536 3.400421 39 H 2.147783 1.084068 2.155572 3.404971 3.871100 40 H 3.870270 3.405034 2.154966 1.084145 2.148133 41 H 3.390532 3.870457 3.394161 2.146515 1.083454 42 H 8.607658 9.724813 9.764205 8.690052 7.424961 43 H 8.479738 9.699530 9.972702 9.083174 7.770991 31 32 33 34 35 31 C 0.000000 32 H 15.037943 0.000000 33 H 13.470317 4.163516 0.000000 34 H 10.088059 5.523210 6.074769 0.000000 35 H 9.752274 8.071695 7.066838 4.191318 0.000000 36 H 8.625177 6.889310 4.890193 3.982645 5.084578 37 H 6.627543 9.745165 9.780437 5.034293 7.430704 38 H 4.584505 11.784738 11.269044 6.955264 8.462062 39 H 2.673897 14.059688 13.159756 9.089783 9.795578 40 H 2.675484 13.217749 11.231995 8.532980 7.675296 41 H 4.599304 10.742209 8.924367 6.181108 5.855438 42 H 11.070573 5.192748 2.572394 4.775761 6.226759 43 H 11.333193 4.810900 3.530237 4.765941 7.300890 36 37 38 39 40 36 H 0.000000 37 H 5.549219 0.000000 38 H 6.586084 2.283310 0.000000 39 H 8.302706 4.712633 2.456345 0.000000 40 H 6.561025 6.322247 4.954639 4.299266 0.000000 41 H 4.160796 4.773035 4.293426 4.954510 2.479014 42 H 2.496261 7.499271 8.826435 10.683385 8.963912 43 H 3.206874 6.967874 8.492473 10.555259 9.534389 41 42 43 41 H 0.000000 42 H 6.624216 0.000000 43 H 7.165218 1.778629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3239191 0.0641825 0.0618414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.1665194046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.1324268890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.001177 0.000242 -0.000142 Rot= 1.000000 -0.000011 0.000029 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3244 3135. Error on total polarization charges = 0.00590 SCF Done: E(RwB97XD) = -1754.30533806 A.U. after 10 cycles NFock= 10 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 0.000000690 0.000016854 0.000017795 2 9 0.000138002 0.000055571 0.000015747 3 9 0.000160747 0.000025110 -0.000015215 4 8 -0.000028767 -0.000088091 -0.000041231 5 1 0.000007093 0.000014071 0.000038989 6 7 0.000009588 0.000037998 0.000131186 7 7 -0.000033011 -0.000085720 -0.000089063 8 7 0.000011034 0.000148548 0.000088174 9 7 0.000037924 0.000019123 -0.000093996 10 7 0.000002971 0.000044290 0.000014064 11 6 -0.000026539 -0.000087858 -0.000022442 12 6 0.000037102 0.000079067 -0.000159247 13 6 0.000105318 -0.000053280 -0.000037611 14 6 -0.000009205 0.000155656 0.000070145 15 6 -0.000057836 -0.000043502 0.000043407 16 6 0.000161850 0.000003962 0.000039544 17 6 -0.000267806 -0.000038013 -0.000093559 18 6 0.000006574 -0.000003825 0.000072077 19 6 0.000072603 -0.000048969 -0.000116916 20 6 -0.000230847 0.000014578 0.000083598 21 6 0.000044902 -0.000013691 -0.000092099 22 6 0.000004824 0.000109786 0.000011927 23 6 -0.000043286 -0.000094333 0.000036162 24 6 -0.000046126 -0.000060976 0.000029805 25 6 -0.000010540 -0.000076663 -0.000016917 26 6 -0.000031831 -0.000051152 0.000065432 27 6 -0.000014859 -0.000110448 -0.000018163 28 6 0.000002522 0.000093725 0.000047280 29 6 0.000045381 0.000021217 -0.000101615 30 6 0.000005023 0.000166428 0.000056756 31 6 0.000000398 -0.000117987 -0.000074179 32 1 0.000003204 0.000013334 0.000035699 33 1 -0.000017231 -0.000031980 0.000011814 34 1 -0.000004254 0.000022217 0.000040413 35 1 -0.000008421 -0.000022740 0.000010605 36 1 0.000000600 -0.000040471 -0.000019605 37 1 0.000013323 0.000039754 0.000012870 38 1 0.000005110 0.000035591 0.000014040 39 1 0.000011154 -0.000001551 -0.000025504 40 1 0.000001769 -0.000009702 -0.000013152 41 1 -0.000016736 -0.000012027 0.000038926 42 1 0.000033250 -0.000049309 -0.000000308 43 1 -0.000075664 0.000025406 0.000004370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267806 RMS 0.000068030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157268 RMS 0.000035605 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= -1.70D-06 DEPred=-1.74D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 3.5961D-01 3.5909D-02 Trust test= 9.76D-01 RLast= 1.20D-02 DXMaxT set to 2.14D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00300 0.01001 0.01071 0.01089 0.01143 Eigenvalues --- 0.01452 0.01583 0.01612 0.01647 0.01664 Eigenvalues --- 0.01786 0.01822 0.01867 0.01957 0.02095 Eigenvalues --- 0.02104 0.02109 0.02153 0.02158 0.02169 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02244 0.02314 0.02382 0.02435 0.02493 Eigenvalues --- 0.02521 0.02552 0.02562 0.02724 0.02761 Eigenvalues --- 0.02951 0.04539 0.04543 0.05286 0.05602 Eigenvalues --- 0.06456 0.09168 0.09211 0.11011 0.12631 Eigenvalues --- 0.12809 0.15736 0.15868 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16144 Eigenvalues --- 0.16836 0.17437 0.17798 0.20438 0.20823 Eigenvalues --- 0.21958 0.22582 0.22931 0.23226 0.23407 Eigenvalues --- 0.23854 0.24182 0.24311 0.24501 0.24615 Eigenvalues --- 0.24925 0.24982 0.24999 0.25123 0.25967 Eigenvalues --- 0.26956 0.30166 0.30509 0.30585 0.31773 Eigenvalues --- 0.32244 0.33304 0.33916 0.34477 0.34942 Eigenvalues --- 0.34985 0.35083 0.35210 0.35314 0.35352 Eigenvalues --- 0.35390 0.35421 0.35457 0.35609 0.35742 Eigenvalues --- 0.35906 0.35959 0.36378 0.36596 0.40335 Eigenvalues --- 0.41942 0.42519 0.43976 0.45796 0.46224 Eigenvalues --- 0.46779 0.47716 0.47944 0.48716 0.49354 Eigenvalues --- 0.50241 0.50983 0.52188 0.52607 0.54242 Eigenvalues --- 0.54333 0.56287 0.57601 0.58258 0.60598 Eigenvalues --- 0.62494 0.64306 1.28328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.23865879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54300 -0.23648 -0.07995 -0.21372 0.01851 RFO-DIIS coefs: -0.04956 0.01819 Iteration 1 RMS(Cart)= 0.00369077 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29341 0.00004 -0.00019 0.00016 -0.00003 3.29338 R2 3.24106 -0.00000 0.00014 -0.00009 0.00005 3.24110 R3 2.53506 -0.00015 -0.00003 -0.00016 -0.00019 2.53487 R4 2.55231 0.00016 0.00031 0.00011 0.00042 2.55273 R5 1.84787 -0.00004 0.00076 -0.00050 0.00026 1.84813 R6 2.60201 0.00008 -0.00042 0.00024 -0.00018 2.60183 R7 2.55888 0.00005 -0.00031 0.00024 -0.00007 2.55881 R8 2.49733 -0.00008 -0.00026 0.00005 -0.00020 2.49713 R9 2.55969 0.00012 -0.00003 0.00022 0.00019 2.55988 R10 2.49704 -0.00005 0.00011 -0.00014 -0.00003 2.49701 R11 2.53488 0.00006 0.00020 -0.00003 0.00017 2.53504 R12 2.74522 -0.00000 -0.00012 0.00009 -0.00002 2.74520 R13 2.45896 -0.00004 -0.00011 0.00000 -0.00010 2.45886 R14 2.60128 0.00012 -0.00028 0.00039 0.00011 2.60139 R15 2.19127 0.00003 -0.00008 0.00006 -0.00002 2.19125 R16 2.04127 -0.00003 0.00014 -0.00017 -0.00003 2.04124 R17 2.04019 -0.00003 0.00016 -0.00018 -0.00002 2.04017 R18 2.86780 0.00005 0.00006 0.00015 0.00021 2.86802 R19 2.05379 -0.00003 0.00008 -0.00015 -0.00006 2.05372 R20 2.06621 -0.00006 0.00031 -0.00035 -0.00003 2.06617 R21 2.95569 -0.00000 0.00122 -0.00040 0.00082 2.95652 R22 2.78185 -0.00005 -0.00031 -0.00014 -0.00046 2.78139 R23 2.80308 -0.00008 -0.00051 -0.00012 -0.00063 2.80245 R24 2.78306 -0.00002 -0.00057 0.00004 -0.00053 2.78253 R25 2.98934 -0.00006 0.00098 -0.00039 0.00059 2.98992 R26 2.54306 0.00008 0.00016 0.00009 0.00024 2.54330 R27 2.04475 -0.00002 0.00008 -0.00011 -0.00002 2.04473 R28 2.74459 -0.00001 -0.00081 0.00016 -0.00065 2.74394 R29 2.54448 0.00004 0.00062 -0.00005 0.00057 2.54505 R30 2.05624 -0.00000 0.00023 -0.00011 0.00012 2.05636 R31 2.51841 -0.00006 0.00055 -0.00017 0.00038 2.51879 R32 2.79092 0.00001 -0.00004 0.00003 -0.00001 2.79091 R33 2.05082 -0.00004 0.00019 -0.00021 -0.00002 2.05080 R34 2.58376 -0.00001 0.00004 -0.00004 0.00000 2.58377 R35 2.04109 -0.00003 0.00018 -0.00018 0.00000 2.04109 R36 2.78894 -0.00002 -0.00003 -0.00003 -0.00006 2.78888 R37 2.64581 0.00003 -0.00014 0.00015 0.00001 2.64582 R38 2.64468 0.00011 -0.00018 0.00034 0.00016 2.64484 R39 2.61835 -0.00009 0.00008 -0.00023 -0.00015 2.61820 R40 2.04952 -0.00004 0.00024 -0.00023 0.00000 2.04953 R41 2.64429 0.00007 -0.00012 0.00023 0.00011 2.64440 R42 2.04859 -0.00002 0.00017 -0.00016 0.00002 2.04861 R43 2.64324 0.00005 -0.00010 0.00016 0.00006 2.64330 R44 2.71337 -0.00008 0.00018 -0.00029 -0.00011 2.71326 R45 2.61952 -0.00011 0.00013 -0.00029 -0.00017 2.61935 R46 2.04874 -0.00001 0.00016 -0.00012 0.00004 2.04878 R47 2.04743 -0.00004 0.00016 -0.00020 -0.00004 2.04739 A1 1.55292 0.00006 -0.00026 0.00040 0.00014 1.55306 A2 1.86594 -0.00002 -0.00011 -0.00025 -0.00036 1.86558 A3 1.79337 0.00007 -0.00003 0.00029 0.00026 1.79364 A4 1.79268 -0.00000 -0.00003 0.00009 0.00005 1.79273 A5 1.90896 -0.00001 -0.00019 0.00013 -0.00007 1.90889 A6 2.09599 -0.00005 0.00025 -0.00036 -0.00011 2.09588 A7 2.27801 0.00007 -0.00005 0.00024 0.00019 2.27820 A8 1.95046 -0.00000 0.00004 -0.00003 0.00001 1.95047 A9 2.00201 -0.00002 0.00011 -0.00024 -0.00013 2.00188 A10 2.15752 0.00003 -0.00019 0.00030 0.00011 2.15763 A11 2.12365 -0.00000 0.00007 -0.00005 0.00002 2.12367 A12 1.92772 -0.00003 0.00015 -0.00026 -0.00012 1.92760 A13 2.21112 0.00004 -0.00033 0.00039 0.00005 2.21118 A14 2.14433 -0.00000 0.00018 -0.00012 0.00006 2.14439 A15 1.92784 -0.00004 0.00003 -0.00019 -0.00016 1.92768 A16 1.88677 -0.00000 -0.00028 0.00031 0.00003 1.88680 A17 1.90451 0.00005 0.00000 0.00021 0.00021 1.90472 A18 1.95760 0.00004 -0.00020 0.00048 0.00028 1.95787 A19 1.87841 -0.00004 0.00030 -0.00064 -0.00034 1.87807 A20 1.90824 -0.00001 0.00016 -0.00017 -0.00001 1.90823 A21 1.97508 -0.00003 -0.00011 -0.00013 -0.00024 1.97484 A22 2.01229 -0.00003 0.00032 -0.00044 -0.00012 2.01217 A23 2.00491 -0.00002 0.00019 -0.00010 0.00009 2.00500 A24 2.11649 0.00006 -0.00055 0.00037 -0.00018 2.11630 A25 2.10637 0.00005 0.00012 0.00040 0.00052 2.10689 A26 2.03390 -0.00001 -0.00062 -0.00009 -0.00071 2.03319 A27 2.16641 0.00001 0.00002 -0.00001 0.00001 2.16641 A28 1.94404 0.00000 0.00071 -0.00009 0.00062 1.94466 A29 2.07546 -0.00002 -0.00018 0.00002 -0.00017 2.07529 A30 2.09273 0.00003 -0.00009 0.00020 0.00011 2.09284 A31 2.09965 0.00004 -0.00046 0.00039 -0.00008 2.09956 A32 2.08083 -0.00002 0.00050 -0.00033 0.00017 2.08099 A33 2.10258 -0.00002 -0.00004 -0.00005 -0.00009 2.10249 A34 2.11100 0.00005 -0.00023 0.00025 0.00002 2.11102 A35 2.07602 0.00002 -0.00020 0.00011 -0.00009 2.07593 A36 2.08021 -0.00006 0.00035 -0.00032 0.00003 2.08024 A37 2.02286 0.00001 0.00164 -0.00042 0.00122 2.02407 A38 2.06813 -0.00002 -0.00065 0.00007 -0.00058 2.06755 A39 2.17413 0.00002 -0.00077 0.00036 -0.00041 2.17372 A40 2.14751 0.00000 -0.00212 0.00057 -0.00156 2.14596 A41 2.06661 -0.00004 -0.00049 -0.00008 -0.00056 2.06604 A42 2.12380 0.00003 -0.00080 0.00026 -0.00055 2.12326 A43 2.08532 0.00001 0.00145 -0.00018 0.00127 2.08659 A44 2.19230 -0.00003 0.00019 -0.00025 -0.00005 2.19225 A45 2.03058 -0.00000 0.00019 -0.00025 -0.00005 2.03053 A46 2.13733 -0.00005 -0.00041 -0.00020 -0.00061 2.13672 A47 1.93180 0.00003 -0.00061 0.00045 -0.00016 1.93164 A48 1.94151 0.00002 0.00011 0.00026 0.00036 1.94187 A49 1.99251 -0.00004 0.00022 -0.00029 -0.00007 1.99244 A50 2.19664 -0.00005 0.00002 -0.00021 -0.00020 2.19645 A51 2.09395 0.00008 -0.00024 0.00050 0.00026 2.09422 A52 1.93270 -0.00006 0.00019 -0.00037 -0.00018 1.93252 A53 2.10291 0.00006 -0.00003 0.00033 0.00030 2.10321 A54 2.24751 -0.00001 -0.00016 0.00004 -0.00012 2.24739 A55 1.99612 0.00003 -0.00019 0.00029 0.00010 1.99622 A56 2.07703 0.00002 -0.00005 0.00010 0.00005 2.07709 A57 2.20998 -0.00005 0.00024 -0.00039 -0.00015 2.20983 A58 2.11987 -0.00004 0.00020 -0.00031 -0.00010 2.11977 A59 2.08712 0.00001 -0.00009 0.00010 0.00001 2.08713 A60 2.07619 0.00003 -0.00012 0.00021 0.00009 2.07628 A61 2.10808 -0.00001 0.00007 -0.00010 -0.00003 2.10805 A62 2.10112 0.00001 -0.00018 0.00018 -0.00000 2.10111 A63 2.07392 -0.00000 0.00011 -0.00007 0.00003 2.07395 A64 2.08966 -0.00002 0.00018 -0.00019 -0.00001 2.08965 A65 2.10052 -0.00001 0.00015 -0.00015 -0.00000 2.10051 A66 2.09299 0.00003 -0.00033 0.00034 0.00002 2.09301 A67 2.09469 0.00004 -0.00037 0.00038 0.00001 2.09470 A68 2.09321 -0.00004 0.00016 -0.00024 -0.00007 2.09314 A69 2.09528 0.00000 0.00020 -0.00015 0.00006 2.09534 A70 2.09039 -0.00002 0.00028 -0.00025 0.00004 2.09043 A71 2.09272 0.00002 -0.00033 0.00032 -0.00001 2.09270 A72 2.10007 -0.00000 0.00005 -0.00007 -0.00002 2.10005 A73 2.10732 -0.00002 -0.00005 -0.00005 -0.00010 2.10723 A74 2.07752 0.00002 -0.00017 0.00025 0.00008 2.07760 A75 2.09835 -0.00001 0.00022 -0.00020 0.00001 2.09836 A76 3.14002 0.00008 -0.00073 0.00420 0.00347 3.14349 A77 3.14170 0.00000 -0.00003 0.00004 0.00001 3.14171 D1 0.00896 -0.00001 -0.00043 -0.00019 -0.00062 0.00834 D2 3.13695 -0.00001 -0.00024 -0.00061 -0.00085 3.13609 D3 -0.00990 0.00001 0.00047 0.00020 0.00067 -0.00924 D4 3.12118 0.00000 -0.00015 0.00026 0.00011 3.12129 D5 -0.84681 0.00001 -0.00166 0.00073 -0.00094 -0.84775 D6 1.69700 0.00002 -0.00236 0.00057 -0.00179 1.69521 D7 2.92111 -0.00001 -0.00199 0.00035 -0.00164 2.91947 D8 -0.00837 0.00000 -0.00015 0.00009 -0.00006 -0.00843 D9 3.13394 -0.00000 0.00005 -0.00010 -0.00005 3.13389 D10 0.00769 -0.00000 0.00014 -0.00005 0.00009 0.00778 D11 -3.12818 -0.00001 0.00100 -0.00078 0.00022 -3.12796 D12 -0.00031 0.00000 -0.00001 0.00005 0.00004 -0.00027 D13 3.12094 0.00001 0.00003 0.00049 0.00052 3.12146 D14 0.00550 -0.00001 0.00010 -0.00009 0.00001 0.00551 D15 -3.13679 0.00000 -0.00009 0.00009 0.00000 -3.13679 D16 -0.00493 -0.00000 -0.00009 0.00000 -0.00008 -0.00501 D17 3.13120 0.00000 -0.00091 0.00070 -0.00021 3.13100 D18 -3.12337 -0.00001 -0.00013 -0.00049 -0.00063 -3.12399 D19 0.01276 -0.00000 -0.00096 0.00020 -0.00075 0.01201 D20 -0.84284 0.00001 0.00064 -0.00079 -0.00015 -0.84299 D21 -2.99067 -0.00002 0.00106 -0.00146 -0.00041 -2.99108 D22 1.21878 -0.00003 0.00102 -0.00155 -0.00053 1.21825 D23 2.27351 0.00002 0.00069 -0.00024 0.00045 2.27396 D24 0.12568 -0.00001 0.00110 -0.00092 0.00019 0.12587 D25 -1.94806 -0.00002 0.00107 -0.00100 0.00007 -1.94799 D26 -0.00535 0.00001 0.00026 0.00012 0.00039 -0.00496 D27 -3.13421 0.00001 0.00009 0.00052 0.00061 -3.13360 D28 -0.00262 -0.00000 0.00011 0.00004 0.00015 -0.00247 D29 -3.13433 -0.00000 0.00012 -0.00023 -0.00011 -3.13443 D30 1.16355 0.00001 0.00246 -0.00080 0.00167 1.16521 D31 -1.34040 0.00003 0.00286 -0.00031 0.00255 -1.33785 D32 -2.64474 0.00000 0.00283 -0.00061 0.00222 -2.64252 D33 -3.01359 0.00001 0.00199 -0.00021 0.00178 -3.01181 D34 0.76565 0.00003 0.00239 0.00027 0.00267 0.76832 D35 -0.53869 -0.00000 0.00236 -0.00003 0.00233 -0.53635 D36 -0.91399 0.00000 0.00227 -0.00056 0.00170 -0.91229 D37 2.86525 0.00002 0.00267 -0.00008 0.00259 2.86784 D38 1.56091 -0.00001 0.00263 -0.00038 0.00226 1.56317 D39 -0.03601 0.00001 0.00020 -0.00006 0.00014 -0.03587 D40 -2.58726 0.00001 -0.00023 0.00035 0.00012 -2.58714 D41 2.45536 -0.00001 -0.00036 -0.00044 -0.00081 2.45456 D42 -0.09588 -0.00001 -0.00080 -0.00003 -0.00082 -0.09671 D43 0.07561 -0.00001 -0.00076 0.00028 -0.00047 0.07514 D44 2.66599 -0.00001 0.00033 -0.00015 0.00019 2.66617 D45 -2.38872 0.00001 -0.00102 0.00010 -0.00093 -2.38964 D46 0.20166 0.00001 0.00006 -0.00033 -0.00027 0.20139 D47 -2.92148 0.00001 0.00209 0.00059 0.00268 -2.91880 D48 0.23747 0.00001 0.00245 0.00060 0.00305 0.24052 D49 -0.29757 0.00001 0.00230 0.00026 0.00256 -0.29502 D50 2.86137 0.00001 0.00267 0.00026 0.00293 2.86430 D51 2.24872 0.00003 0.00297 0.00052 0.00349 2.25221 D52 -0.87552 0.00003 0.00333 0.00052 0.00386 -0.87166 D53 0.10202 -0.00003 -0.00323 -0.00111 -0.00434 0.09768 D54 3.11493 -0.00002 -0.00189 -0.00110 -0.00299 3.11194 D55 -2.47525 -0.00002 -0.00327 -0.00071 -0.00398 -2.47923 D56 0.53766 -0.00002 -0.00193 -0.00070 -0.00263 0.53503 D57 1.26828 -0.00002 -0.00391 -0.00091 -0.00482 1.26346 D58 -2.00200 -0.00001 -0.00257 -0.00090 -0.00346 -2.00546 D59 -0.21131 0.00000 -0.00139 0.00017 -0.00122 -0.21253 D60 -2.55625 -0.00001 -0.00032 -0.00058 -0.00091 -2.55716 D61 2.28385 0.00001 -0.00040 0.00035 -0.00005 2.28380 D62 -0.06109 -0.00000 0.00067 -0.00040 0.00026 -0.06083 D63 3.13618 -0.00001 0.00024 -0.00066 -0.00041 3.13576 D64 -0.19837 -0.00000 -0.00030 -0.00038 -0.00068 -0.19905 D65 -0.02299 -0.00001 -0.00012 -0.00066 -0.00078 -0.02377 D66 2.92565 -0.00001 -0.00067 -0.00038 -0.00105 2.92460 D67 -2.82740 0.00002 -0.00201 0.00097 -0.00104 -2.82844 D68 0.50785 0.00000 -0.00309 0.00089 -0.00220 0.50565 D69 0.50325 0.00001 -0.00147 0.00068 -0.00079 0.50246 D70 -2.44469 -0.00001 -0.00255 0.00060 -0.00195 -2.44663 D71 -0.26688 -0.00004 0.00169 -0.00118 0.00051 -0.26638 D72 2.66783 -0.00003 0.00288 -0.00114 0.00174 2.66958 D73 2.74422 0.00003 0.00155 0.00114 0.00268 2.74690 D74 -0.26434 0.00003 0.00013 0.00115 0.00128 -0.26306 D75 -0.08751 0.00001 0.00308 -0.00004 0.00305 -0.08446 D76 3.03976 0.00001 0.00328 -0.00049 0.00280 3.04255 D77 1.24065 -0.00000 0.00337 -0.00033 0.00304 1.24369 D78 -1.91527 -0.00000 0.00357 -0.00078 0.00279 -1.91248 D79 -2.70141 0.00001 0.00202 0.00050 0.00252 -2.69889 D80 0.42585 0.00001 0.00222 0.00005 0.00227 0.42812 D81 0.00932 -0.00000 -0.00043 -0.00018 -0.00061 0.00871 D82 3.14014 -0.00000 -0.00044 0.00011 -0.00034 3.13980 D83 -3.12066 -0.00000 0.00025 -0.00025 0.00000 -3.12065 D84 0.01016 0.00000 0.00024 0.00004 0.00028 0.01045 D85 -2.95600 0.00001 0.00086 0.00026 0.00112 -2.95488 D86 0.18626 0.00001 0.00095 0.00025 0.00119 0.18745 D87 0.19681 0.00000 0.00087 -0.00004 0.00083 0.19764 D88 -2.94411 0.00000 0.00096 -0.00006 0.00090 -2.94321 D89 -3.13214 0.00000 0.00018 0.00000 0.00018 -3.13196 D90 0.02227 0.00000 0.00031 -0.00006 0.00025 0.02251 D91 0.00879 0.00000 0.00009 0.00002 0.00011 0.00890 D92 -3.11999 0.00000 0.00022 -0.00005 0.00017 -3.11981 D93 3.13401 -0.00000 -0.00019 0.00003 -0.00016 3.13385 D94 -0.00676 -0.00000 -0.00023 0.00005 -0.00018 -0.00694 D95 -0.00693 -0.00000 -0.00010 0.00001 -0.00009 -0.00702 D96 3.13548 -0.00000 -0.00015 0.00004 -0.00011 3.13537 D97 -0.00466 -0.00000 -0.00001 -0.00002 -0.00002 -0.00469 D98 -3.14001 -0.00000 0.00002 -0.00004 -0.00002 -3.14003 D99 3.12431 -0.00000 -0.00014 0.00005 -0.00009 3.12422 D100 -0.01103 -0.00000 -0.00011 0.00003 -0.00008 -0.01112 D101 -0.00143 -0.00000 -0.00006 -0.00001 -0.00007 -0.00151 D102 -3.13945 -0.00000 -0.00003 -0.00008 -0.00011 -3.13956 D103 3.13394 -0.00000 -0.00009 0.00001 -0.00008 3.13386 D104 -0.00407 -0.00000 -0.00006 -0.00006 -0.00012 -0.00419 D105 0.00327 0.00000 0.00005 0.00004 0.00009 0.00336 D106 -3.13997 0.00000 0.00005 -0.00002 0.00003 -3.13993 D107 3.14127 0.00000 0.00002 0.00011 0.00013 3.14140 D108 -0.00196 0.00000 0.00002 0.00005 0.00007 -0.00189 D109 0.00098 -0.00000 0.00003 -0.00004 -0.00001 0.00097 D110 -3.14145 -0.00000 0.00008 -0.00007 0.00001 -3.14143 D111 -3.13897 0.00000 0.00003 0.00002 0.00005 -3.13892 D112 0.00179 0.00000 0.00008 -0.00000 0.00007 0.00187 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.016649 0.000006 NO RMS Displacement 0.003691 0.000004 NO Predicted change in Energy=-1.400504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674532 5.266992 7.281427 2 9 0 -1.115218 8.028378 3.899164 3 9 0 3.890836 9.708735 3.952215 4 8 0 3.116286 5.644738 4.846922 5 1 0 3.305926 5.419657 3.914271 6 7 0 5.280961 7.431235 0.935956 7 7 0 4.407988 6.018499 2.458069 8 7 0 4.981512 7.079999 3.073953 9 7 0 2.049862 7.512661 8.465720 10 7 0 -0.481326 9.390838 15.400678 11 6 0 4.611343 6.279667 1.178839 12 6 0 5.490768 7.908704 2.150106 13 6 0 4.949474 7.186217 4.522410 14 6 0 3.544879 6.938647 5.041259 15 6 0 2.433740 8.034480 4.930601 16 6 0 1.070875 7.562265 4.585803 17 6 0 0.119896 8.441635 4.220176 18 6 0 0.359896 9.861742 4.404809 19 6 0 1.647154 10.254133 4.351693 20 6 0 2.668898 9.402776 4.440115 21 6 0 3.085050 7.561845 6.292864 22 6 0 2.305556 6.889979 7.352197 23 6 0 1.025542 5.483405 8.854197 24 6 0 1.324137 6.728519 9.333738 25 6 0 0.937428 7.282470 10.645839 26 6 0 0.397433 6.471076 11.650995 27 6 0 0.028609 7.007885 12.873860 28 6 0 0.201945 8.375928 13.111800 29 6 0 0.747248 9.195458 12.118028 30 6 0 1.110741 8.648298 10.897469 31 6 0 -0.176465 8.936306 14.378407 32 1 0 4.263904 5.614521 0.401888 33 1 0 5.990732 8.831593 2.402844 34 1 0 0.846341 6.505610 4.647745 35 1 0 -0.461684 10.485893 4.750604 36 1 0 3.719395 8.340168 6.704634 37 1 0 0.458858 4.694644 9.326787 38 1 0 0.271872 5.406198 11.488067 39 1 0 -0.387486 6.372894 13.647730 40 1 0 0.882149 10.254838 12.304923 41 1 0 1.533912 9.276241 10.122591 42 1 0 5.320879 8.169901 4.797223 43 1 0 5.600622 6.420327 4.952384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.181472 0.000000 3 F 5.977018 5.280813 0.000000 4 O 2.854498 4.948294 4.232790 0.000000 5 H 3.744662 5.133436 4.328944 0.977989 0.000000 6 N 7.612836 7.074481 4.027067 4.813839 4.100923 7 N 5.594759 6.051625 4.014693 2.741316 1.921894 8 N 5.650305 6.224990 2.978451 2.946602 2.504088 9 N 2.566409 5.580065 5.346369 4.209762 5.164693 10 N 9.358209 11.599265 12.259045 11.762561 12.729930 11 C 6.847769 6.576599 4.468697 4.011629 3.150606 12 C 6.919014 6.834659 3.007905 4.246943 3.752488 13 C 4.692638 6.154523 2.794447 2.417033 2.488336 14 C 3.363180 4.920203 2.996514 1.376830 1.906444 15 C 3.709686 3.695808 2.425593 2.486712 2.937845 16 C 3.591527 2.338319 3.600132 2.815813 3.168151 17 C 4.676164 1.341393 3.987146 4.146541 4.401900 18 C 5.578075 2.406836 3.563115 5.057299 5.352741 19 C 5.784087 3.576236 2.343320 4.863140 5.129817 20 C 5.115323 4.062158 1.350848 3.806376 4.067869 21 C 2.869349 4.856923 3.276747 2.401463 3.208654 22 C 1.742781 4.992102 4.692374 2.912784 3.870649 23 C 1.715118 5.967587 7.077624 4.522775 5.441239 24 C 2.543780 6.097104 6.665615 4.951554 5.917029 25 C 3.990581 7.091358 7.708047 6.407575 7.375219 26 C 4.708920 8.050105 9.053040 7.373629 8.331970 27 C 6.084001 9.104664 10.089952 8.707677 9.671479 28 C 6.769583 9.312807 9.964050 9.179378 10.147353 29 C 6.299636 8.507678 8.765050 8.431425 9.386434 30 C 4.982655 7.369903 7.555794 7.046468 8.000501 31 C 8.201047 10.560309 11.218069 10.607819 11.575492 32 H 7.358918 6.855114 5.431997 4.590890 3.645892 33 H 7.425398 7.306069 2.753088 4.938826 4.597162 34 H 3.025947 2.593628 4.473559 2.435862 2.786905 35 H 6.181052 2.681685 4.492865 6.020625 6.368758 36 H 3.736117 5.598335 3.078665 3.328690 4.060353 37 H 2.447232 6.561295 8.112066 5.294694 6.158472 38 H 4.436513 8.148085 9.402010 7.228581 8.158924 39 H 6.782680 9.914876 11.110125 9.500570 10.454194 40 H 7.123341 8.922072 8.894838 9.047992 9.982821 41 H 4.915899 6.877943 6.619342 6.597303 7.520407 42 H 5.281477 6.499990 2.264304 3.352485 3.521858 43 H 4.708377 6.985528 3.838924 2.604725 2.710101 6 7 8 9 10 6 N 0.000000 7 N 2.252716 0.000000 8 N 2.187251 1.354631 0.000000 9 N 8.194143 6.624587 6.152472 0.000000 10 N 15.693062 14.240407 13.679573 7.617618 0.000000 11 C 1.354064 1.321360 2.090219 7.821771 15.423209 12 C 1.321422 2.200029 1.341487 7.203032 14.609596 13 C 3.610065 2.432750 1.452699 4.905508 12.356807 14 C 4.484432 2.874804 2.440120 3.780411 11.381614 15 C 4.942444 3.751699 3.293829 3.593985 10.952618 16 C 5.573453 4.248151 4.220349 4.001829 11.077659 17 C 6.200290 5.231094 5.177179 4.755251 11.236819 18 C 6.492856 5.911629 5.555951 4.986499 11.038050 19 C 5.730669 5.398945 4.777623 4.960148 11.285202 20 C 4.794682 4.290252 3.551038 4.490127 11.404298 21 C 5.790988 4.340245 3.766979 2.407351 9.950705 22 C 7.093246 5.397424 5.049774 1.301171 8.876884 23 C 9.197889 7.255186 7.184012 2.306085 7.771428 24 C 9.309834 7.568955 7.258432 1.376594 6.866979 25 C 10.638149 8.982314 8.586562 2.458335 5.391343 26 C 11.814517 10.039884 9.744240 3.736496 4.832944 27 C 13.049136 11.342245 10.980647 4.875649 3.510458 28 C 13.226490 11.694026 11.192947 5.074060 2.595354 29 C 12.194498 10.807816 10.207813 4.227051 3.510464 30 C 10.867554 9.434572 8.868474 2.843418 4.833729 31 C 14.585891 13.100582 12.563489 6.476354 1.159560 32 H 2.149437 2.100438 3.130897 8.574981 16.178426 33 H 2.148613 3.228254 2.130022 7.350408 14.530794 34 H 5.856621 4.209191 4.461657 4.127900 11.212173 35 H 7.540586 6.994786 6.636237 5.380526 10.706242 36 H 6.045022 4.888519 4.045097 2.563890 9.714481 37 H 10.057219 8.032902 8.077267 3.348724 7.735007 38 H 11.854905 9.951041 9.786706 4.090601 5.634998 39 H 13.958530 12.179108 11.879852 5.838917 3.491364 40 H 12.513020 11.284442 10.587500 4.860305 3.491313 41 H 10.091516 8.810113 8.148173 2.474195 5.650887 42 H 3.931488 3.306590 2.067054 4.958769 12.148644 43 H 4.154011 2.793823 2.084938 5.113182 12.449132 11 12 13 14 15 11 C 0.000000 12 C 2.090576 0.000000 13 C 3.480752 2.538269 0.000000 14 C 4.060774 3.617493 1.517690 0.000000 15 C 4.679427 4.134294 2.686092 1.564521 0.000000 16 C 5.078127 5.058467 3.897302 2.591725 1.482995 17 C 5.839258 5.780611 4.999225 3.829316 2.454456 18 C 6.427514 5.934971 5.313802 4.369630 2.813569 19 C 5.886408 5.012124 4.510717 3.881921 2.425018 20 C 4.915569 3.929292 3.181341 2.683403 1.472451 21 C 5.488789 4.803148 2.598400 1.471847 1.582198 22 C 6.618117 6.184264 3.884039 2.622732 2.681500 23 C 8.509002 8.412203 6.087791 4.796174 4.887291 24 C 8.803952 8.387980 6.041642 4.837481 4.724867 25 C 10.204280 9.659324 7.321349 6.190988 5.955536 26 C 11.289806 10.875465 8.488182 7.335779 7.194059 27 C 12.581941 12.068369 9.695021 8.585952 8.362650 28 C 12.893125 12.179848 9.885953 8.852944 8.487021 29 C 11.962396 11.113784 8.910060 7.937292 7.473369 30 C 10.597943 9.810607 7.583860 6.568344 6.142526 31 C 14.290186 13.516835 11.246277 10.247994 9.843145 32 H 1.080179 3.134443 4.463063 4.877916 5.451141 33 H 3.148528 1.079613 2.878200 4.065301 4.435892 34 H 5.124412 5.456883 4.161087 2.761247 2.222000 35 H 7.495695 6.988288 6.341969 5.359103 3.798066 36 H 5.964532 4.905879 2.758043 2.182094 2.212137 37 H 9.281405 9.335687 7.032469 5.738016 5.863541 38 H 11.219364 10.986215 8.577226 7.390690 7.387956 39 H 13.433920 13.004150 10.602646 9.479183 9.311741 40 H 12.389455 11.395789 9.301993 8.417129 7.856084 41 H 9.921731 9.004854 6.884497 5.943759 5.413726 42 H 4.143564 2.665392 1.086783 2.174792 2.893389 43 H 3.903601 3.174916 1.093371 2.121941 3.554590 16 17 18 19 20 16 C 0.000000 17 C 1.345859 0.000000 18 C 2.413679 1.452031 0.000000 19 C 2.762799 2.373807 1.346783 0.000000 20 C 2.441799 2.733053 2.354440 1.332887 0.000000 21 C 2.640258 3.723199 4.034940 3.617196 2.644786 22 C 3.103118 4.122415 4.615632 4.555661 3.863468 23 C 4.747937 5.571847 6.277736 6.589294 6.127496 24 C 4.827231 5.525711 5.919560 6.111880 5.736513 25 C 6.067959 6.580362 6.777658 6.996483 6.782676 26 C 7.180610 7.692673 8.000328 8.315837 8.108713 27 C 8.371710 8.772127 8.943102 9.262027 9.156128 28 C 8.608700 8.892246 8.834268 9.075008 9.074051 29 C 7.714044 7.958511 7.751628 7.889651 7.917454 30 C 6.404544 6.753572 6.647620 6.761186 6.685396 31 C 9.966892 10.174585 10.030791 10.276053 10.348108 32 H 5.611977 6.304339 7.021648 6.631315 5.762134 33 H 5.530054 6.158042 6.064271 4.968732 3.938439 34 H 1.082022 2.111571 3.399893 3.844525 3.429052 35 H 3.305071 2.190566 1.088179 2.158713 3.327175 36 H 3.479833 4.374840 4.346334 3.673388 2.713066 37 H 5.574473 6.342895 7.136846 7.554571 7.136551 38 H 7.275182 7.877767 8.368522 8.736230 8.449378 39 H 9.255265 9.665190 9.907685 10.277163 10.163751 40 H 8.177431 8.320569 7.927110 7.989937 8.110098 41 H 5.814477 6.126542 5.866358 5.854261 5.796097 42 H 4.298425 5.239947 5.256202 4.247208 2.946270 43 H 4.685832 5.887290 6.293519 5.539748 4.213363 21 22 23 24 25 21 C 0.000000 22 C 1.476889 0.000000 23 C 3.888690 2.423405 0.000000 24 C 3.611393 2.217151 1.367270 0.000000 25 C 4.861966 3.588021 2.540546 1.475809 0.000000 26 C 6.092834 4.721873 3.031847 2.508932 1.400105 27 C 7.277239 5.973872 4.413116 3.780066 2.421864 28 C 7.448014 6.309220 5.212694 4.271654 2.795989 29 C 6.485873 5.518759 4.950694 3.764421 2.421370 30 C 5.126467 4.133791 3.768125 2.485226 1.399587 31 C 8.826246 7.727581 6.624518 5.707435 4.231784 32 H 6.315486 7.332715 9.052387 9.468958 10.898900 33 H 5.018715 6.468885 8.802467 8.616108 9.791967 34 H 2.972183 3.096952 4.332581 4.715561 6.048879 35 H 4.848499 5.230344 6.638991 6.189679 6.853701 36 H 1.085235 2.126341 4.476445 3.904723 4.938741 37 H 4.931776 3.482642 1.080100 2.210295 2.943768 38 H 6.288951 4.841786 2.740665 2.738052 2.161645 39 H 8.219863 6.866847 5.076002 4.654745 3.405007 40 H 6.946210 6.154499 5.890216 4.632302 3.404496 41 H 4.473477 3.736946 4.031484 2.675291 2.145857 42 H 2.757827 4.154307 6.490472 6.215424 7.362641 43 H 3.070514 4.103308 6.085502 6.130218 7.409730 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408449 1.399358 0.000000 29 C 2.786171 2.423469 1.398774 0.000000 30 C 2.411826 2.787128 2.409016 1.386101 0.000000 31 C 3.720953 2.454491 1.435796 2.455548 3.722469 32 H 11.925841 13.244971 13.625958 12.745898 11.371168 33 H 11.062791 12.186672 12.181930 11.045874 9.798294 34 H 7.017709 8.281904 8.692156 7.940418 6.612116 35 H 8.029460 8.850096 8.648813 7.576653 6.605545 36 H 6.244632 7.311376 7.309276 6.234582 4.947716 37 H 2.925992 4.256515 5.286225 5.303916 4.303879 38 H 1.084563 2.131901 3.385365 3.870572 3.400547 39 H 2.147716 1.084077 2.155642 3.405066 3.871186 40 H 3.870327 3.405133 2.155002 1.084165 2.148057 41 H 3.390657 3.870511 3.394123 2.146424 1.083431 42 H 8.608166 9.725763 9.766173 8.692759 7.427459 43 H 8.482167 9.702697 9.977283 9.088622 7.776049 31 32 33 34 35 31 C 0.000000 32 H 15.036429 0.000000 33 H 13.470686 4.163569 0.000000 34 H 10.081677 5.522778 6.075733 0.000000 35 H 9.755878 8.060569 7.062744 4.190961 0.000000 36 H 8.626697 6.888414 4.889363 3.981311 5.089577 37 H 6.626778 9.745685 9.780438 5.032214 7.438240 38 H 4.584401 11.784866 11.268538 6.951887 8.469640 39 H 2.673854 14.059263 13.159571 9.085135 9.802097 40 H 2.675543 13.215560 11.232738 8.525865 7.676392 41 H 4.599229 10.740257 8.924990 6.174390 5.856954 42 H 11.072816 5.192892 2.572856 4.776369 6.229288 43 H 11.338201 4.810733 3.530799 4.764795 7.302130 36 37 38 39 40 36 H 0.000000 37 H 5.549472 0.000000 38 H 6.585956 2.283068 0.000000 39 H 8.303205 4.712045 2.456298 0.000000 40 H 6.563471 6.321727 4.954695 4.299371 0.000000 41 H 4.163532 4.772848 4.293542 4.954573 2.478915 42 H 2.496389 7.498908 8.825980 10.683920 8.967432 43 H 3.208611 6.967864 8.493479 10.557875 9.540822 41 42 43 41 H 0.000000 42 H 6.627568 0.000000 43 H 7.171152 1.778578 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3240999 0.0641965 0.0618475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3179656923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2838690367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.002407 -0.000331 0.000427 Rot= 1.000000 0.000008 0.000039 -0.000032 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2301 1546. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3351 2669. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30533888 A.U. after 10 cycles NFock= 10 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 0.000018935 -0.000071680 0.000032116 2 9 0.000071627 0.000011710 0.000008255 3 9 0.000064032 0.000003102 0.000015695 4 8 0.000007651 -0.000122794 -0.000226340 5 1 -0.000023194 0.000009895 0.000147464 6 7 0.000018448 0.000079888 -0.000023860 7 7 -0.000017168 -0.000056521 0.000000889 8 7 0.000011089 0.000079878 0.000025303 9 7 0.000030383 0.000032280 -0.000012523 10 7 -0.000042806 -0.000067531 0.000075889 11 6 -0.000019831 -0.000075800 0.000048210 12 6 0.000005361 0.000017101 -0.000045190 13 6 0.000044368 -0.000033411 -0.000033403 14 6 0.000056761 0.000204001 0.000032644 15 6 -0.000041773 -0.000118984 0.000140647 16 6 0.000057356 0.000061758 0.000016914 17 6 -0.000126911 -0.000082509 -0.000087772 18 6 -0.000008793 0.000116359 0.000065527 19 6 0.000043847 -0.000153130 -0.000103696 20 6 -0.000095999 0.000118813 0.000018351 21 6 -0.000007459 0.000030131 -0.000096891 22 6 -0.000021816 0.000057838 0.000014184 23 6 -0.000046144 -0.000021904 -0.000025905 24 6 0.000006309 -0.000043573 0.000030422 25 6 -0.000003208 -0.000019390 -0.000016291 26 6 -0.000008709 -0.000063196 0.000004561 27 6 -0.000017543 -0.000034331 0.000025409 28 6 -0.000041540 -0.000107451 0.000055255 29 6 0.000017072 0.000081047 -0.000009551 30 6 0.000000395 0.000046107 0.000020544 31 6 0.000086043 0.000150198 -0.000150016 32 1 0.000002982 0.000012539 0.000026011 33 1 -0.000010481 -0.000030647 0.000017222 34 1 0.000000813 0.000016158 0.000015423 35 1 0.000015759 -0.000027951 0.000024717 36 1 -0.000008029 -0.000023752 -0.000014304 37 1 0.000013153 0.000034703 -0.000010811 38 1 0.000004659 0.000037136 0.000010472 39 1 0.000013082 0.000005661 -0.000027013 40 1 -0.000001756 -0.000023496 -0.000008462 41 1 -0.000012318 -0.000009242 0.000023103 42 1 0.000019707 -0.000035805 0.000008196 43 1 -0.000054357 0.000016796 -0.000011395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226340 RMS 0.000060411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210930 RMS 0.000031686 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= -8.17D-07 DEPred=-1.40D-06 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 3.5961D-01 5.2424D-02 Trust test= 5.84D-01 RLast= 1.75D-02 DXMaxT set to 2.14D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00973 0.01049 0.01089 0.01146 Eigenvalues --- 0.01452 0.01586 0.01612 0.01630 0.01702 Eigenvalues --- 0.01788 0.01851 0.01867 0.02039 0.02084 Eigenvalues --- 0.02101 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02211 0.02213 0.02217 0.02222 Eigenvalues --- 0.02296 0.02381 0.02427 0.02491 0.02512 Eigenvalues --- 0.02535 0.02557 0.02656 0.02701 0.02873 Eigenvalues --- 0.04437 0.04481 0.04866 0.05260 0.05647 Eigenvalues --- 0.06488 0.09188 0.09214 0.11161 0.12391 Eigenvalues --- 0.12864 0.15721 0.15864 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16014 0.16146 Eigenvalues --- 0.16932 0.17553 0.17790 0.20421 0.20912 Eigenvalues --- 0.22010 0.22627 0.22926 0.23164 0.23372 Eigenvalues --- 0.23928 0.24182 0.24298 0.24579 0.24595 Eigenvalues --- 0.24920 0.24999 0.25007 0.25516 0.25979 Eigenvalues --- 0.26859 0.30147 0.30295 0.30604 0.31987 Eigenvalues --- 0.32348 0.33322 0.33887 0.34465 0.34935 Eigenvalues --- 0.35016 0.35108 0.35209 0.35312 0.35376 Eigenvalues --- 0.35386 0.35426 0.35521 0.35609 0.35751 Eigenvalues --- 0.35900 0.35966 0.36302 0.36948 0.40138 Eigenvalues --- 0.41944 0.42515 0.42818 0.45791 0.46249 Eigenvalues --- 0.46766 0.47777 0.47946 0.48365 0.49271 Eigenvalues --- 0.50271 0.51147 0.52220 0.53156 0.54299 Eigenvalues --- 0.54492 0.56525 0.57422 0.58706 0.60308 Eigenvalues --- 0.62579 0.64519 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.25888417D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82850 1.06390 -0.72961 -0.37111 0.02250 RFO-DIIS coefs: 0.05379 0.07937 0.05266 Iteration 1 RMS(Cart)= 0.00118642 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29338 0.00006 -0.00005 0.00018 0.00014 3.29351 R2 3.24110 -0.00002 0.00015 -0.00013 0.00001 3.24112 R3 2.53487 -0.00007 -0.00038 0.00011 -0.00027 2.53460 R4 2.55273 0.00005 0.00044 -0.00017 0.00027 2.55300 R5 1.84813 -0.00015 0.00061 -0.00059 0.00002 1.84815 R6 2.60183 0.00012 -0.00006 0.00026 0.00020 2.60203 R7 2.55881 0.00008 -0.00020 0.00024 0.00005 2.55886 R8 2.49713 -0.00001 -0.00027 0.00009 -0.00018 2.49695 R9 2.55988 0.00002 0.00041 -0.00026 0.00014 2.56002 R10 2.49701 -0.00004 -0.00002 -0.00004 -0.00006 2.49695 R11 2.53504 0.00000 0.00023 -0.00009 0.00014 2.53518 R12 2.74520 -0.00005 -0.00009 -0.00003 -0.00012 2.74508 R13 2.45886 0.00001 -0.00019 0.00012 -0.00007 2.45879 R14 2.60139 0.00004 0.00005 0.00006 0.00011 2.60149 R15 2.19125 0.00005 -0.00006 0.00008 0.00001 2.19126 R16 2.04124 -0.00003 0.00012 -0.00017 -0.00005 2.04119 R17 2.04017 -0.00003 0.00011 -0.00015 -0.00005 2.04013 R18 2.86802 -0.00001 0.00014 -0.00007 0.00007 2.86809 R19 2.05372 -0.00002 0.00008 -0.00013 -0.00005 2.05368 R20 2.06617 -0.00005 0.00016 -0.00024 -0.00008 2.06609 R21 2.95652 -0.00001 -0.00026 0.00017 -0.00009 2.95643 R22 2.78139 -0.00001 0.00000 -0.00005 -0.00005 2.78134 R23 2.80245 -0.00004 -0.00003 -0.00007 -0.00010 2.80236 R24 2.78253 0.00002 0.00008 -0.00000 0.00008 2.78261 R25 2.98992 -0.00007 0.00010 -0.00027 -0.00017 2.98975 R26 2.54330 0.00002 0.00015 -0.00005 0.00010 2.54340 R27 2.04473 -0.00002 0.00008 -0.00010 -0.00002 2.04470 R28 2.74394 0.00005 -0.00011 0.00012 0.00001 2.74395 R29 2.54505 -0.00000 -0.00011 0.00009 -0.00002 2.54503 R30 2.05636 -0.00002 0.00015 -0.00014 0.00001 2.05637 R31 2.51879 -0.00009 -0.00021 0.00004 -0.00017 2.51862 R32 2.79091 0.00003 0.00000 0.00005 0.00006 2.79097 R33 2.05080 -0.00003 0.00011 -0.00015 -0.00004 2.05076 R34 2.58377 0.00000 -0.00004 0.00004 -0.00000 2.58376 R35 2.04109 -0.00004 0.00014 -0.00019 -0.00005 2.04105 R36 2.78888 0.00001 -0.00011 0.00009 -0.00003 2.78885 R37 2.64582 0.00002 -0.00009 0.00011 0.00003 2.64584 R38 2.64484 0.00005 0.00007 0.00007 0.00014 2.64497 R39 2.61820 -0.00000 -0.00011 0.00003 -0.00008 2.61813 R40 2.04953 -0.00004 0.00016 -0.00021 -0.00005 2.04948 R41 2.64440 0.00003 0.00004 0.00004 0.00008 2.64448 R42 2.04861 -0.00003 0.00013 -0.00016 -0.00002 2.04858 R43 2.64330 0.00002 0.00000 0.00006 0.00006 2.64336 R44 2.71326 -0.00004 -0.00001 -0.00011 -0.00012 2.71314 R45 2.61935 -0.00003 -0.00011 -0.00001 -0.00012 2.61923 R46 2.04878 -0.00002 0.00015 -0.00015 -0.00001 2.04877 R47 2.04739 -0.00003 0.00006 -0.00012 -0.00005 2.04733 A1 1.55306 0.00000 0.00008 -0.00006 0.00003 1.55309 A2 1.86558 0.00004 -0.00050 0.00059 0.00009 1.86567 A3 1.79364 -0.00002 0.00065 -0.00061 0.00004 1.79368 A4 1.79273 -0.00002 0.00044 -0.00052 -0.00008 1.79265 A5 1.90889 0.00003 -0.00036 0.00036 0.00000 1.90889 A6 2.09588 -0.00011 0.00004 -0.00038 -0.00034 2.09553 A7 2.27820 0.00008 0.00033 0.00001 0.00035 2.27855 A8 1.95047 -0.00002 0.00014 -0.00015 -0.00001 1.95047 A9 2.00188 0.00002 -0.00057 0.00063 0.00006 2.00194 A10 2.15763 0.00000 0.00022 -0.00020 0.00002 2.15765 A11 2.12367 -0.00002 0.00035 -0.00043 -0.00008 2.12359 A12 1.92760 -0.00000 -0.00016 0.00014 -0.00002 1.92758 A13 2.21118 0.00003 -0.00002 0.00010 0.00008 2.21126 A14 2.14439 -0.00002 0.00017 -0.00024 -0.00006 2.14433 A15 1.92768 -0.00010 0.00006 -0.00035 -0.00029 1.92739 A16 1.88680 0.00004 -0.00006 0.00024 0.00018 1.88698 A17 1.90472 0.00003 0.00000 0.00006 0.00006 1.90478 A18 1.95787 0.00004 0.00010 0.00026 0.00036 1.95824 A19 1.87807 -0.00000 -0.00014 -0.00018 -0.00032 1.87774 A20 1.90823 -0.00001 0.00003 -0.00003 0.00000 1.90823 A21 1.97484 -0.00006 -0.00032 -0.00008 -0.00040 1.97444 A22 2.01217 -0.00001 -0.00000 -0.00008 -0.00008 2.01209 A23 2.00500 0.00002 0.00002 0.00005 0.00008 2.00508 A24 2.11630 0.00006 0.00015 0.00018 0.00032 2.11662 A25 2.10689 0.00005 0.00027 0.00006 0.00034 2.10722 A26 2.03319 0.00002 -0.00025 0.00006 -0.00019 2.03300 A27 2.16641 -0.00002 -0.00017 -0.00001 -0.00018 2.16623 A28 1.94466 -0.00001 0.00023 -0.00015 0.00008 1.94474 A29 2.07529 0.00001 -0.00012 0.00021 0.00009 2.07538 A30 2.09284 0.00000 0.00015 0.00002 0.00016 2.09300 A31 2.09956 0.00004 -0.00004 0.00026 0.00023 2.09979 A32 2.08099 -0.00002 0.00014 -0.00022 -0.00008 2.08091 A33 2.10249 -0.00002 -0.00010 -0.00004 -0.00014 2.10235 A34 2.11102 0.00001 0.00023 -0.00009 0.00013 2.11116 A35 2.07593 0.00004 -0.00002 0.00011 0.00009 2.07602 A36 2.08024 -0.00005 -0.00019 -0.00008 -0.00027 2.07997 A37 2.02407 -0.00003 0.00029 -0.00031 -0.00002 2.02406 A38 2.06755 0.00001 -0.00018 0.00009 -0.00009 2.06746 A39 2.17372 0.00002 -0.00004 0.00011 0.00007 2.17379 A40 2.14596 0.00006 -0.00004 0.00020 0.00016 2.14612 A41 2.06604 -0.00002 -0.00014 -0.00004 -0.00017 2.06587 A42 2.12326 0.00004 0.00013 -0.00003 0.00010 2.12336 A43 2.08659 -0.00002 0.00001 0.00004 0.00006 2.08665 A44 2.19225 0.00001 -0.00007 0.00002 -0.00005 2.19219 A45 2.03053 -0.00001 0.00013 -0.00015 -0.00002 2.03050 A46 2.13672 -0.00002 -0.00003 -0.00000 -0.00004 2.13668 A47 1.93164 0.00001 0.00010 -0.00002 0.00008 1.93172 A48 1.94187 0.00000 -0.00002 0.00005 0.00003 1.94191 A49 1.99244 -0.00000 -0.00009 0.00006 -0.00003 1.99241 A50 2.19645 -0.00001 -0.00003 -0.00006 -0.00009 2.19636 A51 2.09422 0.00001 0.00012 -0.00001 0.00011 2.09433 A52 1.93252 0.00001 -0.00013 0.00008 -0.00004 1.93248 A53 2.10321 0.00001 0.00035 -0.00015 0.00020 2.10340 A54 2.24739 -0.00001 -0.00022 0.00007 -0.00015 2.24724 A55 1.99622 0.00001 -0.00001 0.00005 0.00005 1.99627 A56 2.07709 -0.00000 -0.00000 0.00000 0.00000 2.07709 A57 2.20983 -0.00001 0.00001 -0.00006 -0.00005 2.20978 A58 2.11977 -0.00001 0.00004 -0.00007 -0.00003 2.11974 A59 2.08713 0.00000 -0.00003 0.00003 0.00000 2.08714 A60 2.07628 0.00000 -0.00001 0.00004 0.00003 2.07631 A61 2.10805 -0.00001 0.00002 -0.00003 -0.00001 2.10804 A62 2.10111 0.00001 -0.00010 0.00012 0.00001 2.10113 A63 2.07395 0.00000 0.00008 -0.00008 -0.00000 2.07395 A64 2.08965 -0.00001 0.00012 -0.00013 -0.00001 2.08963 A65 2.10051 -0.00001 0.00006 -0.00008 -0.00002 2.10049 A66 2.09301 0.00002 -0.00018 0.00021 0.00003 2.09304 A67 2.09470 0.00003 -0.00024 0.00027 0.00003 2.09473 A68 2.09314 0.00003 0.00012 -0.00011 0.00001 2.09315 A69 2.09534 -0.00006 0.00012 -0.00016 -0.00004 2.09530 A70 2.09043 -0.00002 0.00022 -0.00022 -0.00000 2.09043 A71 2.09270 0.00002 -0.00024 0.00024 0.00000 2.09270 A72 2.10005 0.00001 0.00002 -0.00001 0.00000 2.10006 A73 2.10723 0.00001 -0.00010 0.00008 -0.00002 2.10720 A74 2.07760 0.00000 -0.00005 0.00007 0.00002 2.07762 A75 2.09836 -0.00001 0.00016 -0.00015 0.00000 2.09836 A76 3.14349 -0.00021 -0.00188 -0.00050 -0.00238 3.14111 A77 3.14171 -0.00000 -0.00007 0.00010 0.00003 3.14175 D1 0.00834 0.00002 0.00018 0.00017 0.00035 0.00869 D2 3.13609 0.00002 0.00008 -0.00004 0.00004 3.13613 D3 -0.00924 -0.00002 -0.00019 -0.00017 -0.00035 -0.00959 D4 3.12129 -0.00001 -0.00013 -0.00010 -0.00023 3.12105 D5 -0.84775 0.00001 -0.00041 0.00082 0.00041 -0.84734 D6 1.69521 0.00002 -0.00061 0.00091 0.00030 1.69550 D7 2.91947 -0.00001 -0.00049 0.00075 0.00025 2.91972 D8 -0.00843 0.00001 -0.00021 0.00052 0.00031 -0.00812 D9 3.13389 -0.00000 0.00014 -0.00019 -0.00006 3.13383 D10 0.00778 -0.00001 0.00008 -0.00035 -0.00026 0.00751 D11 -3.12796 -0.00001 0.00065 -0.00069 -0.00003 -3.12800 D12 -0.00027 -0.00000 -0.00018 0.00022 0.00004 -0.00023 D13 3.12146 0.00000 0.00028 -0.00001 0.00028 3.12174 D14 0.00551 -0.00001 0.00024 -0.00046 -0.00022 0.00529 D15 -3.13679 0.00000 -0.00010 0.00023 0.00014 -3.13665 D16 -0.00501 0.00001 0.00006 0.00009 0.00015 -0.00486 D17 3.13100 0.00000 -0.00048 0.00041 -0.00007 3.13092 D18 -3.12399 0.00001 -0.00046 0.00035 -0.00011 -3.12410 D19 0.01201 0.00000 -0.00100 0.00068 -0.00032 0.01169 D20 -0.84299 0.00001 -0.00127 0.00037 -0.00090 -0.84389 D21 -2.99108 -0.00001 -0.00140 0.00012 -0.00128 -2.99236 D22 1.21825 -0.00003 -0.00141 -0.00002 -0.00143 1.21682 D23 2.27396 0.00001 -0.00071 0.00009 -0.00062 2.27334 D24 0.12587 -0.00001 -0.00084 -0.00016 -0.00101 0.12486 D25 -1.94799 -0.00003 -0.00085 -0.00030 -0.00115 -1.94914 D26 -0.00496 -0.00002 -0.00011 -0.00012 -0.00023 -0.00519 D27 -3.13360 -0.00001 -0.00002 0.00008 0.00006 -3.13354 D28 -0.00247 -0.00000 -0.00004 -0.00001 -0.00005 -0.00252 D29 -3.13443 0.00000 -0.00012 0.00019 0.00008 -3.13436 D30 1.16521 -0.00003 0.00093 -0.00027 0.00065 1.16586 D31 -1.33785 -0.00000 0.00121 -0.00027 0.00094 -1.33691 D32 -2.64252 -0.00002 0.00089 -0.00020 0.00069 -2.64183 D33 -3.01181 -0.00001 0.00096 -0.00004 0.00093 -3.01088 D34 0.76832 0.00001 0.00125 -0.00003 0.00122 0.76953 D35 -0.53635 -0.00000 0.00093 0.00003 0.00096 -0.53539 D36 -0.91229 -0.00000 0.00097 -0.00004 0.00094 -0.91135 D37 2.86784 0.00002 0.00126 -0.00003 0.00123 2.86907 D38 1.56317 0.00000 0.00094 0.00003 0.00098 1.56415 D39 -0.03587 0.00001 0.00007 -0.00019 -0.00011 -0.03599 D40 -2.58714 0.00003 0.00036 0.00007 0.00043 -2.58670 D41 2.45456 -0.00003 -0.00032 -0.00019 -0.00051 2.45404 D42 -0.09671 -0.00001 -0.00003 0.00007 0.00003 -0.09667 D43 0.07514 0.00000 -0.00011 0.00022 0.00011 0.07525 D44 2.66617 -0.00000 -0.00003 0.00006 0.00003 2.66620 D45 -2.38964 0.00002 0.00004 0.00020 0.00024 -2.38940 D46 0.20139 0.00002 0.00012 0.00003 0.00015 0.20155 D47 -2.91880 0.00003 0.00086 0.00043 0.00128 -2.91752 D48 0.24052 0.00002 0.00128 0.00008 0.00136 0.24188 D49 -0.29502 0.00000 0.00050 0.00024 0.00073 -0.29428 D50 2.86430 -0.00000 0.00092 -0.00011 0.00081 2.86511 D51 2.25221 0.00000 0.00095 0.00035 0.00130 2.25351 D52 -0.87166 -0.00000 0.00138 0.00000 0.00138 -0.87028 D53 0.09768 -0.00002 -0.00120 -0.00039 -0.00159 0.09609 D54 3.11194 -0.00002 -0.00111 -0.00058 -0.00169 3.11025 D55 -2.47923 -0.00001 -0.00079 -0.00020 -0.00100 -2.48023 D56 0.53503 -0.00001 -0.00070 -0.00039 -0.00110 0.53394 D57 1.26346 -0.00002 -0.00115 -0.00039 -0.00154 1.26192 D58 -2.00546 -0.00002 -0.00106 -0.00058 -0.00164 -2.00710 D59 -0.21253 -0.00000 -0.00010 -0.00014 -0.00023 -0.21276 D60 -2.55716 0.00000 -0.00016 -0.00018 -0.00034 -2.55750 D61 2.28380 -0.00000 0.00041 -0.00007 0.00035 2.28415 D62 -0.06083 -0.00000 0.00035 -0.00011 0.00024 -0.06059 D63 3.13576 -0.00000 -0.00023 0.00003 -0.00020 3.13557 D64 -0.19905 -0.00001 -0.00015 -0.00031 -0.00046 -0.19951 D65 -0.02377 -0.00000 -0.00066 0.00038 -0.00028 -0.02405 D66 2.92460 -0.00001 -0.00058 0.00004 -0.00054 2.92406 D67 -2.82844 0.00001 0.00015 0.00005 0.00021 -2.82824 D68 0.50565 0.00001 -0.00022 0.00062 0.00041 0.50606 D69 0.50246 0.00001 0.00004 0.00041 0.00046 0.50291 D70 -2.44663 0.00001 -0.00033 0.00098 0.00066 -2.44598 D71 -0.26638 -0.00004 -0.00031 -0.00059 -0.00090 -0.26728 D72 2.66958 -0.00004 0.00007 -0.00121 -0.00114 2.66844 D73 2.74690 0.00002 0.00072 0.00037 0.00109 2.74799 D74 -0.26306 0.00003 0.00064 0.00057 0.00121 -0.26184 D75 -0.08446 0.00000 0.00075 0.00010 0.00085 -0.08361 D76 3.04255 -0.00001 0.00065 -0.00013 0.00052 3.04308 D77 1.24369 0.00001 0.00053 0.00029 0.00082 1.24452 D78 -1.91248 0.00001 0.00043 0.00006 0.00049 -1.91198 D79 -2.69889 0.00001 0.00064 0.00031 0.00095 -2.69794 D80 0.42812 0.00001 0.00053 0.00008 0.00062 0.42874 D81 0.00871 0.00002 0.00017 0.00014 0.00031 0.00902 D82 3.13980 0.00001 0.00026 -0.00008 0.00017 3.13998 D83 -3.12065 0.00001 0.00010 0.00007 0.00017 -3.12048 D84 0.01045 -0.00000 0.00019 -0.00015 0.00004 0.01048 D85 -2.95488 -0.00000 0.00016 0.00014 0.00029 -2.95459 D86 0.18745 -0.00000 0.00033 -0.00004 0.00029 0.18774 D87 0.19764 0.00001 0.00007 0.00037 0.00044 0.19808 D88 -2.94321 0.00001 0.00024 0.00020 0.00043 -2.94278 D89 -3.13196 -0.00000 0.00021 -0.00016 0.00006 -3.13190 D90 0.02251 -0.00000 0.00028 -0.00018 0.00010 0.02261 D91 0.00890 0.00000 0.00004 0.00002 0.00006 0.00896 D92 -3.11981 0.00000 0.00011 -0.00001 0.00010 -3.11971 D93 3.13385 0.00000 -0.00021 0.00016 -0.00005 3.13380 D94 -0.00694 0.00000 -0.00029 0.00023 -0.00006 -0.00700 D95 -0.00702 -0.00000 -0.00005 -0.00001 -0.00005 -0.00707 D96 3.13537 -0.00000 -0.00013 0.00006 -0.00006 3.13531 D97 -0.00469 -0.00000 0.00002 -0.00003 -0.00001 -0.00470 D98 -3.14003 0.00000 -0.00001 0.00001 0.00000 -3.14003 D99 3.12422 -0.00000 -0.00005 -0.00001 -0.00006 3.12417 D100 -0.01112 0.00000 -0.00008 0.00004 -0.00004 -0.01116 D101 -0.00151 0.00000 -0.00008 0.00004 -0.00004 -0.00154 D102 -3.13956 0.00000 -0.00012 0.00006 -0.00005 -3.13961 D103 3.13386 -0.00000 -0.00004 -0.00001 -0.00005 3.13381 D104 -0.00419 -0.00000 -0.00008 0.00002 -0.00007 -0.00426 D105 0.00336 -0.00000 0.00007 -0.00003 0.00004 0.00340 D106 -3.13993 0.00000 0.00003 -0.00000 0.00003 -3.13990 D107 3.14140 -0.00000 0.00011 -0.00005 0.00006 3.14146 D108 -0.00189 0.00000 0.00007 -0.00003 0.00005 -0.00185 D109 0.00097 0.00000 -0.00001 0.00001 0.00000 0.00097 D110 -3.14143 -0.00000 0.00007 -0.00005 0.00001 -3.14142 D111 -3.13892 -0.00000 0.00003 -0.00001 0.00002 -3.13891 D112 0.00187 -0.00000 0.00011 -0.00008 0.00003 0.00189 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.005496 0.000006 NO RMS Displacement 0.001186 0.000004 NO Predicted change in Energy=-8.724748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676020 5.266786 7.282160 2 9 0 -1.114159 8.028371 3.898168 3 9 0 3.892500 9.708642 3.953627 4 8 0 3.116294 5.644878 4.847061 5 1 0 3.305981 5.419713 3.914429 6 7 0 5.278482 7.431835 0.935638 7 7 0 4.406686 6.018696 2.458111 8 7 0 4.980792 7.080110 3.073766 9 7 0 2.050308 7.512861 8.466039 10 7 0 -0.483737 9.388626 15.401016 11 6 0 4.609166 6.280127 1.178829 12 6 0 5.489417 7.908982 2.149616 13 6 0 4.949886 7.185506 4.522242 14 6 0 3.545277 6.938746 5.041556 15 6 0 2.434358 8.034764 4.931183 16 6 0 1.071541 7.562610 4.586337 17 6 0 0.120720 8.441691 4.219411 18 6 0 0.360876 9.861875 4.403306 19 6 0 1.648192 10.254035 4.350236 20 6 0 2.669865 9.402908 4.440316 21 6 0 3.085782 7.561978 6.293235 22 6 0 2.306298 6.890152 7.352640 23 6 0 1.026418 5.483327 8.854667 24 6 0 1.324682 6.728564 9.334088 25 6 0 0.937583 7.282562 10.646038 26 6 0 0.398022 6.471021 11.651329 27 6 0 0.028762 7.007848 12.874008 28 6 0 0.201228 8.376095 13.111655 29 6 0 0.746153 9.195777 12.117758 30 6 0 1.110079 8.648618 10.897400 31 6 0 -0.177681 8.936525 14.378017 32 1 0 4.260996 5.615210 0.402046 33 1 0 5.989563 8.831791 2.402183 34 1 0 0.846747 6.506086 4.649348 35 1 0 -0.460703 10.486218 4.748770 36 1 0 3.720397 8.340080 6.704951 37 1 0 0.459758 4.694649 9.327366 38 1 0 0.273199 5.406045 11.488644 39 1 0 -0.386982 6.372752 13.647963 40 1 0 0.880390 10.255274 12.304455 41 1 0 1.532955 9.276638 10.122464 42 1 0 5.322651 8.168505 4.797563 43 1 0 5.600237 6.418521 4.951362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.182939 0.000000 3 F 5.976789 5.281384 0.000000 4 O 2.854304 4.947542 4.232599 0.000000 5 H 3.744566 5.132543 4.329024 0.978000 0.000000 6 N 7.612063 7.070947 4.026543 4.813263 4.100315 7 N 5.594046 6.049156 4.014556 2.740790 1.921248 8 N 5.649800 6.223123 2.977870 2.946323 2.503722 9 N 2.566421 5.580775 5.345745 4.209832 5.164798 10 N 9.357881 11.600140 12.259551 11.762731 12.730119 11 C 6.846960 6.573250 4.468537 4.011002 3.149938 12 C 6.918541 6.832196 3.007220 4.246656 3.752122 13 C 4.692210 6.154066 2.794209 2.416836 2.487948 14 C 3.363017 4.919854 2.996076 1.376935 1.906605 15 C 3.709969 3.695826 2.425626 2.486698 2.938028 16 C 3.592167 2.338331 3.600498 2.815438 3.167995 17 C 4.677544 1.341252 3.987747 4.146031 4.401278 18 C 5.579628 2.406788 3.563434 5.056907 5.352145 19 C 5.785293 3.576105 2.343431 4.862765 5.129217 20 C 5.115791 4.062280 1.350991 3.806249 4.067806 21 C 2.869375 4.857300 3.276083 2.401587 3.208817 22 C 1.742853 4.992840 4.691824 2.912856 3.870769 23 C 1.715124 5.968769 7.077281 4.522675 5.441177 24 C 2.543746 6.098087 6.665126 4.951531 5.917038 25 C 3.990528 7.092223 7.707513 6.407567 7.375234 26 C 4.708832 8.051306 9.052524 7.373573 8.331932 27 C 6.083874 9.105681 10.089398 8.707607 9.671421 28 C 6.769478 9.313404 9.963466 9.179361 10.147348 29 C 6.299574 8.507952 8.764449 8.431458 9.386479 30 C 4.982675 7.370291 7.555230 7.046557 8.000607 31 C 8.200877 10.560727 11.217417 10.607748 11.575428 32 H 7.357953 6.851168 5.431914 4.590139 3.645148 33 H 7.424964 7.303856 2.752003 4.938574 4.596822 34 H 3.025765 2.593603 4.474037 2.435491 2.787140 35 H 6.182727 2.681704 4.493022 6.020227 6.368163 36 H 3.736012 5.598940 3.077721 3.328785 4.060456 37 H 2.447346 6.562554 8.111777 5.294644 6.158457 38 H 4.436418 8.149643 9.401498 7.228475 8.158841 39 H 6.782521 9.916066 11.109558 9.500453 10.454087 40 H 7.123306 8.922051 8.894265 9.048080 9.982920 41 H 4.915965 6.878027 6.618809 6.597463 7.520585 42 H 5.281204 6.500851 2.264857 3.352485 3.521753 43 H 4.707292 6.984551 3.838846 2.603723 2.708590 6 7 8 9 10 6 N 0.000000 7 N 2.252757 0.000000 8 N 2.187217 1.354706 0.000000 9 N 8.193571 6.624216 6.152367 0.000000 10 N 15.693290 14.240487 13.680330 7.617991 0.000000 11 C 1.354088 1.321328 2.090183 7.821178 15.423069 12 C 1.321327 2.200150 1.341559 7.202887 14.610528 13 C 3.610039 2.432519 1.452634 4.905940 12.358225 14 C 4.483937 2.874492 2.439853 3.780426 11.382147 15 C 4.941350 3.751093 3.293279 3.593756 10.952882 16 C 5.571629 4.246906 4.219351 4.001568 11.077477 17 C 6.197215 5.229014 5.175587 4.756037 11.237898 18 C 6.489427 5.909517 5.554234 4.987770 11.040243 19 C 5.727416 5.396992 4.775918 4.961408 11.287772 20 C 4.792992 4.289356 3.550103 4.490275 11.405365 21 C 5.790398 4.339894 3.766728 2.407425 9.951371 22 C 7.092617 5.396988 5.049531 1.301136 8.877107 23 C 9.197160 7.254568 7.183704 2.306164 7.770882 24 C 9.309193 7.568469 7.258261 1.376649 6.866872 25 C 10.637553 8.981880 8.586491 2.458371 5.391241 26 C 11.813893 10.039384 9.744093 3.736516 4.832192 27 C 13.048524 11.341761 10.980554 4.875641 3.509492 28 C 13.225941 11.693640 11.192990 5.074054 2.595298 29 C 12.193986 10.807503 10.207938 4.227065 3.511354 30 C 10.867053 9.434284 8.868590 2.843500 4.834296 31 C 14.585312 13.100164 12.563527 6.476283 1.159566 32 H 2.149447 2.100340 3.130835 8.574159 16.177770 33 H 2.148550 3.228333 2.130030 7.350350 14.532149 34 H 5.855675 4.208591 4.461199 4.126655 11.210601 35 H 7.537073 6.992664 6.634536 5.381832 10.708668 36 H 6.044626 4.888299 4.044950 2.564160 9.715747 37 H 10.056509 8.032310 8.076985 3.348740 7.733875 38 H 11.854223 9.950456 9.786424 4.090591 5.633877 39 H 13.957877 12.178563 11.879688 5.838884 3.489707 40 H 12.512594 11.284230 10.587756 4.860347 3.492937 41 H 10.091087 8.809928 8.148402 2.474330 5.651787 42 H 3.931805 3.306616 2.067111 4.959416 12.150558 43 H 4.154078 2.792977 2.084893 5.113955 12.451166 11 12 13 14 15 11 C 0.000000 12 C 2.090559 0.000000 13 C 3.480548 2.538477 0.000000 14 C 4.060333 3.617230 1.517729 0.000000 15 C 4.678537 4.133561 2.686327 1.564474 0.000000 16 C 5.076482 5.057194 3.897162 2.591487 1.482942 17 C 5.836407 5.778472 4.999054 3.829146 2.454613 18 C 6.424496 5.932525 5.313766 4.369492 2.813595 19 C 5.883633 5.009692 4.510725 3.881751 2.425020 20 C 4.914260 3.927976 3.181521 2.683268 1.472492 21 C 5.488259 4.802859 2.598659 1.471820 1.582107 22 C 6.617498 6.183989 3.884192 2.622697 2.681416 23 C 8.508200 8.411889 6.087768 4.796114 4.887315 24 C 8.803248 8.387791 6.041917 4.837463 4.724734 25 C 10.203600 9.659233 7.321807 6.191001 5.955309 26 C 11.289085 10.875320 8.488453 7.335740 7.193908 27 C 12.581212 12.068280 9.695412 8.585916 8.362411 28 C 12.892453 12.179879 9.886621 8.852973 8.486666 29 C 11.961775 11.113876 8.910916 7.937374 7.472941 30 C 10.597358 9.810677 7.584686 6.568467 6.142172 31 C 14.289469 13.516865 11.246969 10.247977 9.842692 32 H 1.080152 3.134391 4.462781 4.877402 5.450131 33 H 3.148504 1.079589 2.878512 4.065026 4.435152 34 H 5.123609 5.456296 4.160951 2.760994 2.221890 35 H 7.492613 6.985819 6.341962 5.358932 3.797930 36 H 5.964172 4.905747 2.758424 2.182037 2.212096 37 H 9.280625 9.335390 7.032413 5.737994 5.863603 38 H 11.218597 10.985948 8.577216 7.390576 7.387900 39 H 13.433145 13.004001 10.602901 9.479095 9.311525 40 H 12.388912 11.396007 9.303070 8.417285 7.855611 41 H 9.921228 9.005020 6.885546 5.943972 5.413334 42 H 4.143702 2.665855 1.086758 2.175062 2.894474 43 H 3.902996 3.175458 1.093328 2.121704 3.554637 16 17 18 19 20 16 C 0.000000 17 C 1.345912 0.000000 18 C 2.413538 1.452038 0.000000 19 C 2.762615 2.373789 1.346770 0.000000 20 C 2.441856 2.733290 2.354454 1.332797 0.000000 21 C 2.640202 3.723738 4.035649 3.617883 2.644866 22 C 3.103105 4.123245 4.616750 4.556670 3.863645 23 C 4.748062 5.572953 6.279271 6.590611 6.127849 24 C 4.827095 5.526685 5.921078 6.113296 5.736779 25 C 6.067647 6.581214 6.779170 6.997981 6.782894 26 C 7.180481 7.693754 8.002069 8.317456 8.109004 27 C 8.371418 8.773050 8.944750 9.263637 9.156358 28 C 8.608150 8.892851 8.835631 9.076499 9.074174 29 C 7.713327 7.958875 7.752734 7.891006 7.917492 30 C 6.403938 6.754050 6.648801 6.762565 6.685493 31 C 9.966202 10.175027 10.032007 10.277453 10.348136 32 H 5.610105 6.301043 7.018203 6.628246 5.760727 33 H 5.528860 6.156119 6.061987 4.966406 3.937074 34 H 1.082010 2.111523 3.399695 3.844334 3.429145 35 H 3.304790 2.190517 1.088182 2.158744 3.327034 36 H 3.479860 4.375604 4.347391 3.674499 2.713262 37 H 5.574660 6.344012 7.138373 7.555857 7.136914 38 H 7.275298 7.879095 8.370431 8.737876 8.449724 39 H 9.255059 9.666223 9.909437 10.278814 10.164001 40 H 8.176572 8.320705 7.927977 7.991191 8.110082 41 H 5.813734 6.126792 5.867286 5.855528 5.796147 42 H 4.299263 5.241085 5.257580 4.248668 2.947651 43 H 4.685219 5.886771 6.293485 5.539962 4.213646 21 22 23 24 25 21 C 0.000000 22 C 1.476918 0.000000 23 C 3.888792 2.423496 0.000000 24 C 3.611487 2.217164 1.367268 0.000000 25 C 4.862070 3.588012 2.540501 1.475795 0.000000 26 C 6.092899 4.721855 3.031788 2.508911 1.400120 27 C 7.277294 5.973820 4.413001 3.780005 2.421833 28 C 7.448107 6.309168 5.212580 4.271595 2.795944 29 C 6.486002 5.518723 4.950615 3.764393 2.421363 30 C 5.126649 4.133820 3.768133 2.485278 1.399660 31 C 8.826283 7.727465 6.624335 5.707311 4.231675 32 H 6.314835 7.331922 9.051336 9.467992 10.897912 33 H 5.018431 6.468650 8.802248 8.616030 9.792025 34 H 2.971624 3.096059 4.331631 4.714308 6.047433 35 H 4.849133 5.231455 6.640695 6.191340 6.855390 36 H 1.085214 2.126375 4.476588 3.904970 4.939085 37 H 4.931890 3.482741 1.080075 2.210193 2.943553 38 H 6.288954 4.841755 2.740646 2.738026 2.161645 39 H 8.219877 6.866771 5.075870 4.654666 3.404964 40 H 6.946392 6.154489 5.890148 4.632295 3.404502 41 H 4.473738 3.737018 4.031513 2.675368 2.145912 42 H 2.758350 4.154635 6.490600 6.215886 7.363313 43 H 3.070929 4.103488 6.085245 6.130643 7.410550 26 27 28 29 30 26 C 0.000000 27 C 1.385453 0.000000 28 C 2.408441 1.399400 0.000000 29 C 2.786225 2.423551 1.398805 0.000000 30 C 2.411922 2.787176 2.408984 1.386036 0.000000 31 C 3.720883 2.454477 1.435732 2.455494 3.722352 32 H 11.924820 13.243907 13.624917 12.744900 11.370237 33 H 11.062787 12.186756 12.182171 11.046186 9.798553 34 H 7.016432 8.280452 8.690470 7.938620 6.610442 35 H 8.031471 8.852012 8.650354 7.577843 6.606798 36 H 6.244855 7.311653 7.309700 6.235128 4.948291 37 H 2.925767 4.256209 5.285899 5.303628 4.303696 38 H 1.084537 2.131843 3.385342 3.870600 3.400621 39 H 2.147658 1.084064 2.155689 3.405142 3.871221 40 H 3.870378 3.405207 2.155029 1.084163 2.148000 41 H 3.390721 3.870530 3.394074 2.146344 1.083402 42 H 8.608573 9.726322 9.767098 8.693956 7.428613 43 H 8.482650 9.703451 9.978567 9.090243 7.777546 31 32 33 34 35 31 C 0.000000 32 H 15.035316 0.000000 33 H 13.470949 4.163518 0.000000 34 H 10.079855 5.521805 6.075131 0.000000 35 H 9.757256 8.056994 7.060420 4.190556 0.000000 36 H 8.627091 6.887944 4.889244 3.980817 5.090594 37 H 6.626380 9.744649 9.780228 5.031393 7.439964 38 H 4.584328 11.783841 11.268377 6.950900 8.471875 39 H 2.673895 14.058160 13.159588 9.083773 9.804165 40 H 2.675495 13.214614 11.233208 8.523978 7.677255 41 H 4.599096 10.739404 8.925356 6.172669 5.857844 42 H 11.073780 5.192975 2.573434 4.776958 6.230678 43 H 11.339599 4.809901 3.531821 4.763880 7.302204 36 37 38 39 40 36 H 0.000000 37 H 5.549595 0.000000 38 H 6.586005 2.282982 0.000000 39 H 8.303394 4.711746 2.456221 0.000000 40 H 6.564149 6.321435 4.954720 4.299444 0.000000 41 H 4.164306 4.772689 4.293591 4.954579 2.478841 42 H 2.496955 7.498968 8.826025 10.684298 8.968931 43 H 3.209558 6.967473 8.493439 10.558398 9.542831 41 42 43 41 H 0.000000 42 H 6.629052 0.000000 43 H 7.172999 1.778526 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241906 0.0641976 0.0618459 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3687344397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.3346362095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.001150 -0.000030 -0.000167 Rot= 1.000000 -0.000005 0.000015 -0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2524 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2253 2162. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30533983 A.U. after 8 cycles NFock= 8 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 -0.000009170 -0.000057627 0.000011141 2 9 -0.000011941 -0.000027112 -0.000006335 3 9 -0.000009049 -0.000009020 0.000041335 4 8 0.000011707 -0.000079126 -0.000166379 5 1 -0.000030865 0.000031108 0.000147526 6 7 0.000033660 0.000019082 -0.000096148 7 7 0.000062778 0.000013323 -0.000013593 8 7 0.000038692 0.000030180 -0.000022875 9 7 0.000000380 0.000028826 0.000023314 10 7 -0.000015166 0.000010651 0.000036801 11 6 -0.000066868 -0.000055273 0.000017773 12 6 -0.000042996 -0.000004279 0.000081641 13 6 -0.000010525 0.000002138 -0.000016186 14 6 0.000075029 0.000100473 0.000005823 15 6 -0.000057280 -0.000060073 0.000133642 16 6 0.000004205 0.000059350 0.000001869 17 6 0.000016362 -0.000034248 -0.000037766 18 6 -0.000026585 0.000073315 0.000045005 19 6 0.000027654 -0.000081776 -0.000070998 20 6 0.000003110 0.000075903 -0.000021962 21 6 -0.000024483 -0.000001373 -0.000068654 22 6 -0.000001748 0.000005476 0.000008984 23 6 0.000001187 0.000011669 -0.000022003 24 6 0.000006626 -0.000015701 0.000008301 25 6 0.000001098 0.000026851 -0.000006285 26 6 0.000011396 -0.000036380 -0.000030843 27 6 -0.000023622 0.000016817 0.000065847 28 6 -0.000000967 -0.000037733 -0.000022257 29 6 -0.000004357 0.000061526 0.000034336 30 6 -0.000000086 -0.000037910 -0.000017239 31 6 0.000018876 -0.000007554 -0.000039178 32 1 0.000004418 0.000002918 0.000004828 33 1 -0.000000436 -0.000017225 0.000017606 34 1 0.000001963 0.000003685 0.000002515 35 1 0.000020278 -0.000014568 0.000015005 36 1 0.000000456 -0.000006689 -0.000015804 37 1 0.000010308 0.000011483 -0.000014543 38 1 0.000002311 0.000020344 0.000005788 39 1 0.000008631 0.000007115 -0.000016269 40 1 -0.000002288 -0.000021413 -0.000006466 41 1 -0.000005214 -0.000003053 0.000003846 42 1 0.000002396 -0.000011581 0.000009830 43 1 -0.000019873 0.000007483 -0.000010974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166379 RMS 0.000039910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153856 RMS 0.000019302 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= -9.50D-07 DEPred=-8.72D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.51D-03 DXMaxT set to 2.14D-01 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00849 0.01069 0.01090 0.01154 Eigenvalues --- 0.01455 0.01549 0.01609 0.01620 0.01696 Eigenvalues --- 0.01788 0.01839 0.01869 0.02021 0.02072 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02213 0.02217 0.02265 Eigenvalues --- 0.02305 0.02381 0.02443 0.02471 0.02507 Eigenvalues --- 0.02520 0.02568 0.02633 0.02693 0.02908 Eigenvalues --- 0.04401 0.04556 0.05220 0.05642 0.06536 Eigenvalues --- 0.07027 0.09182 0.09299 0.11186 0.12442 Eigenvalues --- 0.13048 0.15752 0.15862 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16036 0.16073 Eigenvalues --- 0.16931 0.17675 0.17710 0.20361 0.20886 Eigenvalues --- 0.22024 0.22478 0.23000 0.23058 0.23405 Eigenvalues --- 0.23931 0.24213 0.24310 0.24505 0.24693 Eigenvalues --- 0.24915 0.24999 0.25003 0.25720 0.26144 Eigenvalues --- 0.27146 0.30085 0.30264 0.30729 0.32063 Eigenvalues --- 0.32489 0.33322 0.33948 0.34420 0.34925 Eigenvalues --- 0.35004 0.35143 0.35206 0.35312 0.35380 Eigenvalues --- 0.35383 0.35428 0.35532 0.35613 0.35719 Eigenvalues --- 0.35921 0.35948 0.36149 0.36640 0.40258 Eigenvalues --- 0.41938 0.42542 0.45754 0.46190 0.46516 Eigenvalues --- 0.46736 0.47710 0.47932 0.49060 0.49375 Eigenvalues --- 0.50233 0.51212 0.51974 0.53159 0.54320 Eigenvalues --- 0.55406 0.56672 0.56960 0.59806 0.60162 Eigenvalues --- 0.63448 0.64807 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.03084916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51762 -0.16507 0.05342 -0.41516 -0.17007 RFO-DIIS coefs: 0.09524 -0.00425 0.05743 0.03085 Iteration 1 RMS(Cart)= 0.00173023 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29351 0.00004 0.00008 0.00008 0.00016 3.29367 R2 3.24112 -0.00002 0.00008 -0.00010 -0.00001 3.24110 R3 2.53460 0.00002 -0.00045 0.00027 -0.00018 2.53442 R4 2.55300 -0.00002 0.00051 -0.00028 0.00024 2.55324 R5 1.84815 -0.00015 0.00032 -0.00043 -0.00011 1.84804 R6 2.60203 0.00006 0.00010 0.00005 0.00015 2.60218 R7 2.55886 0.00005 -0.00006 0.00013 0.00007 2.55893 R8 2.49695 0.00008 -0.00032 0.00028 -0.00004 2.49691 R9 2.56002 -0.00001 0.00037 -0.00024 0.00013 2.56016 R10 2.49695 -0.00002 -0.00008 0.00002 -0.00006 2.49689 R11 2.53518 -0.00005 0.00025 -0.00021 0.00004 2.53522 R12 2.74508 0.00001 -0.00011 0.00006 -0.00004 2.74504 R13 2.45879 0.00003 -0.00017 0.00013 -0.00004 2.45875 R14 2.60149 0.00000 0.00018 -0.00011 0.00007 2.60156 R15 2.19126 0.00004 -0.00002 0.00004 0.00002 2.19128 R16 2.04119 -0.00001 -0.00001 -0.00002 -0.00003 2.04116 R17 2.04013 -0.00001 -0.00001 -0.00003 -0.00004 2.04009 R18 2.86809 0.00000 0.00021 -0.00010 0.00011 2.86820 R19 2.05368 -0.00001 -0.00001 -0.00005 -0.00006 2.05362 R20 2.06609 -0.00002 -0.00003 -0.00004 -0.00007 2.06602 R21 2.95643 0.00001 -0.00015 0.00034 0.00019 2.95662 R22 2.78134 -0.00000 -0.00013 0.00001 -0.00012 2.78122 R23 2.80236 -0.00003 -0.00020 -0.00004 -0.00024 2.80212 R24 2.78261 0.00002 -0.00000 0.00001 0.00000 2.78261 R25 2.98975 -0.00005 -0.00003 -0.00013 -0.00016 2.98959 R26 2.54340 -0.00002 0.00021 -0.00012 0.00008 2.54349 R27 2.04470 -0.00000 0.00000 -0.00002 -0.00002 2.04469 R28 2.74395 0.00004 -0.00013 0.00005 -0.00008 2.74388 R29 2.54503 0.00000 0.00001 0.00009 0.00010 2.54512 R30 2.05637 -0.00002 0.00009 -0.00009 -0.00000 2.05636 R31 2.51862 -0.00005 -0.00020 0.00011 -0.00009 2.51853 R32 2.79097 0.00002 0.00004 0.00004 0.00008 2.79105 R33 2.05076 -0.00001 -0.00001 -0.00003 -0.00003 2.05072 R34 2.58376 0.00000 -0.00003 0.00003 -0.00000 2.58376 R35 2.04105 -0.00002 0.00002 -0.00007 -0.00005 2.04099 R36 2.78885 0.00001 -0.00010 0.00009 -0.00001 2.78884 R37 2.64584 0.00001 -0.00000 0.00002 0.00002 2.64586 R38 2.64497 -0.00002 0.00022 -0.00015 0.00007 2.64505 R39 2.61813 0.00004 -0.00018 0.00017 -0.00001 2.61812 R40 2.04948 -0.00002 0.00002 -0.00007 -0.00006 2.04942 R41 2.64448 -0.00002 0.00014 -0.00010 0.00003 2.64451 R42 2.04858 -0.00002 0.00003 -0.00007 -0.00004 2.04855 R43 2.64336 0.00000 0.00008 -0.00003 0.00005 2.64341 R44 2.71314 -0.00000 -0.00016 0.00007 -0.00008 2.71306 R45 2.61923 0.00003 -0.00022 0.00017 -0.00006 2.61917 R46 2.04877 -0.00002 0.00007 -0.00010 -0.00003 2.04874 R47 2.04733 -0.00001 -0.00005 0.00000 -0.00004 2.04729 A1 1.55309 -0.00002 0.00016 -0.00019 -0.00003 1.55306 A2 1.86567 0.00001 -0.00040 0.00043 0.00003 1.86570 A3 1.79368 -0.00003 0.00044 -0.00036 0.00008 1.79376 A4 1.79265 0.00004 0.00016 -0.00004 0.00012 1.79277 A5 1.90889 -0.00000 -0.00017 0.00006 -0.00012 1.90878 A6 2.09553 -0.00002 -0.00033 0.00015 -0.00018 2.09535 A7 2.27855 0.00002 0.00052 -0.00021 0.00031 2.27886 A8 1.95047 -0.00001 0.00007 -0.00010 -0.00003 1.95044 A9 2.00194 -0.00002 -0.00028 0.00016 -0.00011 2.00183 A10 2.15765 0.00001 0.00017 -0.00009 0.00008 2.15774 A11 2.12359 0.00001 0.00010 -0.00008 0.00003 2.12362 A12 1.92758 0.00002 -0.00015 0.00018 0.00003 1.92761 A13 2.21126 0.00001 0.00010 0.00002 0.00012 2.21138 A14 2.14433 -0.00003 0.00005 -0.00020 -0.00015 2.14418 A15 1.92739 0.00002 -0.00016 0.00010 -0.00006 1.92733 A16 1.88698 0.00001 0.00020 0.00001 0.00021 1.88719 A17 1.90478 -0.00002 0.00004 -0.00009 -0.00005 1.90474 A18 1.95824 -0.00002 0.00045 -0.00026 0.00019 1.95843 A19 1.87774 -0.00000 -0.00051 0.00023 -0.00028 1.87746 A20 1.90823 0.00000 -0.00002 0.00000 -0.00002 1.90821 A21 1.97444 -0.00002 -0.00050 0.00018 -0.00032 1.97412 A22 2.01209 -0.00000 -0.00011 0.00002 -0.00008 2.01201 A23 2.00508 -0.00000 0.00000 0.00001 0.00001 2.00509 A24 2.11662 0.00002 0.00028 -0.00006 0.00022 2.11684 A25 2.10722 0.00003 0.00060 -0.00018 0.00043 2.10765 A26 2.03300 0.00003 -0.00041 0.00010 -0.00031 2.03269 A27 2.16623 -0.00003 -0.00019 -0.00013 -0.00032 2.16591 A28 1.94474 -0.00001 0.00028 -0.00011 0.00017 1.94491 A29 2.07538 0.00002 -0.00001 0.00024 0.00023 2.07561 A30 2.09300 -0.00000 0.00018 0.00001 0.00019 2.09319 A31 2.09979 0.00003 0.00018 0.00002 0.00021 2.10000 A32 2.08091 -0.00001 -0.00001 -0.00004 -0.00005 2.08086 A33 2.10235 -0.00001 -0.00018 0.00003 -0.00015 2.10220 A34 2.11116 -0.00002 0.00026 -0.00023 0.00003 2.11119 A35 2.07602 0.00003 0.00005 0.00009 0.00014 2.07617 A36 2.07997 -0.00002 -0.00033 0.00009 -0.00024 2.07973 A37 2.02406 -0.00003 0.00028 -0.00012 0.00016 2.02421 A38 2.06746 0.00002 -0.00026 0.00014 -0.00011 2.06735 A39 2.17379 0.00001 0.00001 -0.00006 -0.00004 2.17375 A40 2.14612 0.00003 -0.00006 -0.00009 -0.00016 2.14597 A41 2.06587 -0.00002 -0.00032 0.00005 -0.00026 2.06561 A42 2.12336 0.00002 0.00011 -0.00012 -0.00000 2.12335 A43 2.08665 -0.00001 0.00023 0.00009 0.00032 2.08697 A44 2.19219 0.00002 -0.00014 0.00015 0.00001 2.19221 A45 2.03050 -0.00002 0.00000 -0.00009 -0.00009 2.03041 A46 2.13668 -0.00000 -0.00018 0.00007 -0.00011 2.13657 A47 1.93172 -0.00001 0.00016 -0.00023 -0.00007 1.93164 A48 1.94191 0.00001 0.00012 -0.00003 0.00009 1.94200 A49 1.99241 0.00001 -0.00013 0.00014 0.00001 1.99242 A50 2.19636 -0.00000 -0.00016 0.00006 -0.00010 2.19626 A51 2.09433 -0.00001 0.00029 -0.00020 0.00008 2.09441 A52 1.93248 0.00003 -0.00020 0.00022 0.00003 1.93250 A53 2.10340 -0.00002 0.00043 -0.00032 0.00011 2.10352 A54 2.24724 -0.00001 -0.00024 0.00009 -0.00014 2.24710 A55 1.99627 -0.00000 0.00010 -0.00008 0.00002 1.99629 A56 2.07709 -0.00000 0.00003 -0.00002 0.00001 2.07710 A57 2.20978 0.00001 -0.00012 0.00009 -0.00003 2.20975 A58 2.11974 0.00000 -0.00007 0.00005 -0.00001 2.11973 A59 2.08714 0.00000 0.00000 0.00000 0.00001 2.08714 A60 2.07631 -0.00001 0.00006 -0.00005 0.00001 2.07632 A61 2.10804 0.00000 -0.00002 0.00002 -0.00000 2.10804 A62 2.10113 0.00000 -0.00002 0.00002 0.00000 2.10113 A63 2.07395 -0.00000 0.00004 -0.00004 -0.00000 2.07395 A64 2.08963 -0.00001 0.00002 -0.00005 -0.00002 2.08961 A65 2.10049 -0.00000 -0.00001 -0.00000 -0.00001 2.10049 A66 2.09304 0.00001 -0.00002 0.00005 0.00003 2.09307 A67 2.09473 0.00002 -0.00005 0.00009 0.00004 2.09477 A68 2.09315 -0.00000 0.00001 -0.00003 -0.00002 2.09312 A69 2.09530 -0.00001 0.00004 -0.00005 -0.00001 2.09529 A70 2.09043 -0.00001 0.00008 -0.00011 -0.00002 2.09040 A71 2.09270 0.00001 -0.00008 0.00009 0.00001 2.09272 A72 2.10006 0.00000 -0.00001 0.00002 0.00001 2.10007 A73 2.10720 0.00001 -0.00010 0.00010 0.00000 2.10721 A74 2.07762 -0.00001 0.00004 -0.00005 -0.00000 2.07762 A75 2.09836 -0.00001 0.00006 -0.00006 0.00000 2.09836 A76 3.14111 -0.00001 -0.00062 0.00027 -0.00035 3.14077 A77 3.14175 -0.00000 -0.00001 -0.00017 -0.00019 3.14156 D1 0.00869 0.00001 0.00010 -0.00001 0.00009 0.00878 D2 3.13613 0.00001 -0.00029 0.00029 -0.00000 3.13613 D3 -0.00959 -0.00001 -0.00008 -0.00001 -0.00010 -0.00969 D4 3.12105 -0.00000 -0.00012 -0.00008 -0.00020 3.12085 D5 -0.84734 0.00000 -0.00015 0.00026 0.00011 -0.84723 D6 1.69550 0.00001 -0.00053 0.00045 -0.00008 1.69542 D7 2.91972 -0.00001 -0.00051 0.00031 -0.00021 2.91951 D8 -0.00812 -0.00001 0.00001 -0.00035 -0.00034 -0.00846 D9 3.13383 0.00000 0.00000 0.00009 0.00009 3.13392 D10 0.00751 0.00001 -0.00003 0.00008 0.00005 0.00756 D11 -3.12800 -0.00000 0.00023 -0.00016 0.00007 -3.12793 D12 -0.00023 -0.00001 -0.00003 -0.00038 -0.00042 -0.00065 D13 3.12174 -0.00001 0.00058 -0.00058 0.00000 3.12174 D14 0.00529 0.00001 0.00001 0.00046 0.00048 0.00576 D15 -3.13665 -0.00000 0.00002 0.00003 0.00005 -3.13660 D16 -0.00486 0.00000 0.00004 0.00020 0.00024 -0.00462 D17 3.13092 0.00001 -0.00020 0.00042 0.00022 3.13115 D18 -3.12410 -0.00000 -0.00065 0.00042 -0.00023 -3.12433 D19 0.01169 0.00001 -0.00089 0.00064 -0.00025 0.01144 D20 -0.84389 -0.00001 -0.00143 -0.00021 -0.00164 -0.84552 D21 -2.99236 -0.00002 -0.00201 0.00004 -0.00198 -2.99434 D22 1.21682 -0.00001 -0.00212 0.00008 -0.00205 1.21478 D23 2.27334 -0.00001 -0.00067 -0.00045 -0.00112 2.27221 D24 0.12486 -0.00001 -0.00126 -0.00020 -0.00146 0.12340 D25 -1.94914 -0.00001 -0.00137 -0.00016 -0.00153 -1.95067 D26 -0.00519 -0.00000 -0.00008 0.00003 -0.00005 -0.00525 D27 -3.13354 -0.00000 0.00029 -0.00026 0.00003 -3.13351 D28 -0.00252 -0.00000 0.00001 -0.00004 -0.00002 -0.00255 D29 -3.13436 0.00000 -0.00009 0.00019 0.00010 -3.13425 D30 1.16586 -0.00002 0.00027 0.00004 0.00031 1.16617 D31 -1.33691 -0.00002 0.00085 -0.00021 0.00065 -1.33626 D32 -2.64183 -0.00001 0.00039 0.00007 0.00046 -2.64137 D33 -3.01088 0.00000 0.00072 -0.00005 0.00066 -3.01022 D34 0.76953 0.00000 0.00130 -0.00029 0.00100 0.77053 D35 -0.53539 0.00001 0.00083 -0.00002 0.00082 -0.53457 D36 -0.91135 -0.00001 0.00062 -0.00005 0.00057 -0.91078 D37 2.86907 -0.00001 0.00120 -0.00029 0.00091 2.86998 D38 1.56415 -0.00000 0.00074 -0.00002 0.00072 1.56487 D39 -0.03599 -0.00002 -0.00015 -0.00028 -0.00043 -0.03642 D40 -2.58670 0.00000 0.00039 0.00002 0.00041 -2.58629 D41 2.45404 -0.00002 -0.00087 0.00001 -0.00085 2.45319 D42 -0.09667 -0.00000 -0.00033 0.00032 -0.00001 -0.09669 D43 0.07525 0.00001 -0.00009 0.00016 0.00007 0.07532 D44 2.66620 0.00000 -0.00007 0.00019 0.00012 2.66632 D45 -2.38940 0.00001 -0.00003 0.00006 0.00003 -2.38938 D46 0.20155 0.00000 -0.00002 0.00010 0.00008 0.20163 D47 -2.91752 0.00002 0.00185 0.00025 0.00210 -2.91542 D48 0.24188 0.00002 0.00220 -0.00021 0.00200 0.24388 D49 -0.29428 -0.00000 0.00126 -0.00004 0.00122 -0.29306 D50 2.86511 -0.00001 0.00161 -0.00049 0.00112 2.86623 D51 2.25351 0.00000 0.00203 0.00017 0.00220 2.25571 D52 -0.87028 -0.00000 0.00238 -0.00028 0.00210 -0.86818 D53 0.09609 -0.00002 -0.00270 -0.00027 -0.00297 0.09312 D54 3.11025 -0.00001 -0.00241 -0.00009 -0.00250 3.10775 D55 -2.48023 -0.00001 -0.00200 -0.00004 -0.00204 -2.48226 D56 0.53394 -0.00000 -0.00171 0.00014 -0.00156 0.53237 D57 1.26192 -0.00002 -0.00270 -0.00035 -0.00305 1.25888 D58 -2.00710 -0.00002 -0.00241 -0.00016 -0.00257 -2.00967 D59 -0.21276 -0.00000 -0.00039 -0.00026 -0.00065 -0.21342 D60 -2.55750 0.00000 -0.00060 0.00001 -0.00059 -2.55809 D61 2.28415 0.00000 0.00046 -0.00006 0.00041 2.28456 D62 -0.06059 0.00001 0.00026 0.00021 0.00047 -0.06012 D63 3.13557 -0.00000 -0.00044 0.00015 -0.00029 3.13527 D64 -0.19951 -0.00000 -0.00055 -0.00013 -0.00068 -0.20019 D65 -0.02405 0.00000 -0.00080 0.00061 -0.00019 -0.02424 D66 2.92406 0.00000 -0.00091 0.00033 -0.00057 2.92348 D67 -2.82824 0.00000 0.00016 -0.00010 0.00007 -2.82817 D68 0.50606 0.00001 -0.00004 0.00011 0.00007 0.50612 D69 0.50291 0.00001 0.00025 0.00021 0.00046 0.50337 D70 -2.44598 0.00001 0.00004 0.00042 0.00045 -2.44552 D71 -0.26728 -0.00002 -0.00082 -0.00010 -0.00091 -0.26819 D72 2.66844 -0.00002 -0.00063 -0.00030 -0.00092 2.66752 D73 2.74799 0.00002 0.00182 0.00014 0.00196 2.74995 D74 -0.26184 0.00002 0.00155 -0.00006 0.00149 -0.26035 D75 -0.08361 -0.00001 0.00147 -0.00007 0.00140 -0.08221 D76 3.04308 -0.00001 0.00106 0.00024 0.00130 3.04438 D77 1.24452 0.00002 0.00127 0.00026 0.00153 1.24604 D78 -1.91198 0.00002 0.00086 0.00057 0.00143 -1.91055 D79 -2.69794 0.00001 0.00149 -0.00009 0.00140 -2.69655 D80 0.42874 0.00001 0.00107 0.00023 0.00130 0.43004 D81 0.00902 0.00001 0.00006 0.00003 0.00009 0.00911 D82 3.13998 0.00000 0.00017 -0.00022 -0.00005 3.13993 D83 -3.12048 0.00000 0.00010 0.00010 0.00020 -3.12028 D84 0.01048 -0.00000 0.00020 -0.00014 0.00006 0.01054 D85 -2.95459 0.00000 0.00053 0.00010 0.00063 -2.95396 D86 0.18774 0.00000 0.00063 -0.00001 0.00062 0.18836 D87 0.19808 0.00001 0.00042 0.00036 0.00078 0.19885 D88 -2.94278 0.00001 0.00052 0.00025 0.00077 -2.94201 D89 -3.13190 -0.00000 0.00019 -0.00013 0.00006 -3.13185 D90 0.02261 -0.00000 0.00025 -0.00016 0.00010 0.02271 D91 0.00896 0.00000 0.00009 -0.00002 0.00006 0.00902 D92 -3.11971 0.00000 0.00015 -0.00005 0.00011 -3.11961 D93 3.13380 0.00000 -0.00018 0.00013 -0.00005 3.13376 D94 -0.00700 0.00000 -0.00023 0.00019 -0.00003 -0.00704 D95 -0.00707 0.00000 -0.00008 0.00002 -0.00005 -0.00713 D96 3.13531 0.00000 -0.00013 0.00008 -0.00004 3.13526 D97 -0.00470 -0.00000 -0.00001 -0.00002 -0.00003 -0.00473 D98 -3.14003 0.00000 -0.00002 0.00002 0.00001 -3.14002 D99 3.12417 -0.00000 -0.00007 -0.00000 -0.00007 3.12409 D100 -0.01116 0.00000 -0.00008 0.00005 -0.00004 -0.01119 D101 -0.00154 0.00000 -0.00008 0.00007 -0.00001 -0.00156 D102 -3.13961 0.00000 -0.00013 0.00012 -0.00001 -3.13962 D103 3.13381 -0.00000 -0.00007 0.00002 -0.00005 3.13376 D104 -0.00426 0.00000 -0.00012 0.00007 -0.00005 -0.00431 D105 0.00340 -0.00000 0.00009 -0.00007 0.00002 0.00342 D106 -3.13990 0.00000 0.00004 -0.00002 0.00003 -3.13988 D107 3.14146 -0.00000 0.00014 -0.00012 0.00002 3.14148 D108 -0.00185 -0.00000 0.00009 -0.00006 0.00003 -0.00182 D109 0.00097 0.00000 -0.00001 0.00002 0.00001 0.00098 D110 -3.14142 -0.00000 0.00004 -0.00004 0.00000 -3.14142 D111 -3.13891 -0.00000 0.00004 -0.00003 0.00001 -3.13890 D112 0.00189 -0.00000 0.00009 -0.00009 -0.00000 0.00189 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006851 0.000006 NO RMS Displacement 0.001730 0.000004 NO Predicted change in Energy=-4.574820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678260 5.265955 7.283276 2 9 0 -1.112722 8.029103 3.897249 3 9 0 3.895066 9.708767 3.957252 4 8 0 3.115979 5.645002 4.847040 5 1 0 3.305027 5.420142 3.914266 6 7 0 5.275352 7.432485 0.934727 7 7 0 4.405800 6.018415 2.457508 8 7 0 4.979759 7.080062 3.073053 9 7 0 2.051012 7.512682 8.466549 10 7 0 -0.486809 9.388684 15.400151 11 6 0 4.606656 6.280415 1.178118 12 6 0 5.487193 7.909385 2.148622 13 6 0 4.950160 7.184575 4.521597 14 6 0 3.545697 6.938660 5.041876 15 6 0 2.435088 8.035233 4.932445 16 6 0 1.072313 7.563427 4.587501 17 6 0 0.121966 8.442380 4.218883 18 6 0 0.362492 9.862573 4.401905 19 6 0 1.649955 10.254483 4.349244 20 6 0 2.671267 9.403226 4.441478 21 6 0 3.086978 7.561641 6.293892 22 6 0 2.307583 6.889795 7.353406 23 6 0 1.028109 5.482668 8.855526 24 6 0 1.325604 6.728194 9.334669 25 6 0 0.937776 7.282363 10.646326 26 6 0 0.399122 6.470645 11.651977 27 6 0 0.029094 7.007619 12.874353 28 6 0 0.199901 8.376208 13.111326 29 6 0 0.743961 9.196092 12.117085 30 6 0 1.108646 8.648781 10.897056 31 6 0 -0.179812 8.936781 14.377332 32 1 0 4.258109 5.615536 0.401492 33 1 0 5.987141 8.832299 2.401105 34 1 0 0.846984 6.507096 4.651679 35 1 0 -0.459127 10.487329 4.746520 36 1 0 3.722124 8.339331 6.705519 37 1 0 0.461624 4.693984 9.328361 38 1 0 0.275665 5.405458 11.489827 39 1 0 -0.385922 6.372398 13.648567 40 1 0 0.876922 10.255820 12.303288 41 1 0 1.530846 9.276910 10.121870 42 1 0 5.324277 8.166880 4.797445 43 1 0 5.599883 6.416513 4.949640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.185533 0.000000 3 F 5.976223 5.282311 0.000000 4 O 2.854113 4.946509 4.232361 0.000000 5 H 3.744379 5.130641 4.329237 0.977941 0.000000 6 N 7.611635 7.066822 4.027693 4.812918 4.099921 7 N 5.594078 6.047298 4.016066 2.740974 1.921399 8 N 5.649501 6.220796 2.977995 2.946202 2.503537 9 N 2.566488 5.581613 5.343883 4.209897 5.164742 10 N 9.357781 11.599870 12.257374 11.762797 12.730000 11 C 6.846721 6.569846 4.470296 4.010842 3.149732 12 C 6.918118 6.828683 3.007289 4.246356 3.751756 13 C 4.691834 6.153176 2.793430 2.416695 2.487676 14 C 3.362906 4.919361 2.995323 1.377015 1.906653 15 C 3.710538 3.695758 2.425542 2.486786 2.938057 16 C 3.593432 2.338307 3.601060 2.815010 3.167322 17 C 4.679982 1.341156 3.988543 4.145361 4.399841 18 C 5.582333 2.406771 3.563769 5.056455 5.350841 19 C 5.787466 3.576171 2.343499 4.862545 5.128287 20 C 5.116532 4.062385 1.351115 3.806113 4.067501 21 C 2.869415 4.857973 3.274606 2.401609 3.208766 22 C 1.742935 4.994150 4.690476 2.912883 3.870719 23 C 1.715118 5.970929 7.076189 4.522556 5.440985 24 C 2.543762 6.099454 6.663525 4.951521 5.916916 25 C 3.990529 7.093109 7.705629 6.407592 7.375119 26 C 4.708823 8.052966 9.050737 7.373612 8.331867 27 C 6.083854 9.106897 10.087449 8.707660 9.671349 28 C 6.769445 9.313575 9.961276 9.179402 10.147219 29 C 6.299571 8.507340 8.762144 8.431504 9.386325 30 C 4.982707 7.369923 7.553051 7.046613 8.000472 31 C 8.200794 10.560603 11.215109 10.607758 11.575259 32 H 7.357770 6.847733 5.434130 4.590013 3.645013 33 H 7.424342 7.300111 2.750739 4.938120 4.596324 34 H 3.026013 2.593476 4.474789 2.435099 2.786974 35 H 6.185976 2.681664 4.493117 6.019935 6.366938 36 H 3.735883 5.599854 3.075425 3.328779 4.060386 37 H 2.447392 6.564950 8.110820 5.294552 6.158302 38 H 4.436418 8.152200 9.399905 7.228512 8.158822 39 H 6.782477 9.917717 11.107646 9.500489 10.454020 40 H 7.123301 8.920675 8.891838 9.048130 9.982744 41 H 4.916005 6.876873 6.616537 6.597517 7.520421 42 H 5.280924 6.501099 2.264063 3.352448 3.521639 43 H 4.706248 6.983340 3.837991 2.602986 2.707603 6 7 8 9 10 6 N 0.000000 7 N 2.252682 0.000000 8 N 2.187239 1.354777 0.000000 9 N 8.193360 6.624684 6.152603 0.000000 10 N 15.693237 14.241080 13.681025 7.618054 0.000000 11 C 1.354126 1.321297 2.090316 7.821191 15.423065 12 C 1.321307 2.200134 1.341580 7.202841 14.610956 13 C 3.610103 2.432431 1.452611 4.906665 12.359679 14 C 4.483775 2.874994 2.439835 3.780472 11.382336 15 C 4.940865 3.751876 3.293181 3.593114 10.951812 16 C 5.570048 4.246889 4.218451 4.000930 11.075912 17 C 6.193784 5.227742 5.173683 4.756913 11.237742 18 C 6.485587 5.908178 5.552240 4.989430 11.041164 19 C 5.724168 5.396075 4.774223 4.962915 11.288841 20 C 4.791908 4.289719 3.549480 4.489997 11.404656 21 C 5.790190 4.340355 3.766741 2.407502 9.951583 22 C 7.092362 5.397374 5.049569 1.301116 8.877115 23 C 9.196734 7.254685 7.183606 2.306207 7.770718 24 C 9.308897 7.568801 7.258409 1.376689 6.866813 25 C 10.637305 8.982288 8.586793 2.458408 5.391185 26 C 11.813644 10.039733 9.744309 3.736513 4.832043 27 C 13.048310 11.342167 10.980884 4.875651 3.509313 28 C 13.225746 11.694127 11.193478 5.074075 2.595265 29 C 12.193807 10.808058 10.208530 4.227134 3.511468 30 C 10.866867 9.434830 8.869127 2.843613 4.834336 31 C 14.585107 13.100646 12.564048 6.476264 1.159578 32 H 2.149517 2.100315 3.130950 8.574123 16.177473 33 H 2.148578 3.228276 2.129945 7.350109 14.532611 34 H 5.855128 4.209319 4.460962 4.124818 11.207685 35 H 7.533000 6.991301 6.632605 5.384045 10.710165 36 H 6.044578 4.888729 4.045023 2.564604 9.716629 37 H 10.056066 8.032389 8.076868 3.348722 7.733457 38 H 11.853938 9.950705 9.786464 4.090533 5.633656 39 H 13.957633 12.178904 11.879933 5.838853 3.489441 40 H 12.512458 11.284856 10.588482 4.860438 3.493171 41 H 10.090928 8.810539 8.149047 2.474502 5.651873 42 H 3.932216 3.306782 2.067219 4.960298 12.152320 43 H 4.154160 2.791960 2.084809 5.115147 12.453707 11 12 13 14 15 11 C 0.000000 12 C 2.090638 0.000000 13 C 3.480568 2.538654 0.000000 14 C 4.060486 3.616992 1.517788 0.000000 15 C 4.678682 4.132899 2.686633 1.564576 0.000000 16 C 5.075588 5.055589 3.896866 2.591220 1.482816 17 C 5.833763 5.775442 4.998516 3.828894 2.454684 18 C 6.421650 5.929147 5.313444 4.369396 2.813592 19 C 5.881440 5.006658 4.510587 3.881786 2.425207 20 C 4.913980 3.926600 3.181538 2.683131 1.472493 21 C 5.488360 4.802626 2.598971 1.471757 1.582020 22 C 6.617497 6.183790 3.884489 2.622687 2.681294 23 C 8.507937 8.411596 6.087849 4.796049 4.887304 24 C 8.803132 8.387688 6.042463 4.837477 4.724287 25 C 10.203507 9.659261 7.322643 6.191062 5.954595 26 C 11.288988 10.875301 8.489049 7.335762 7.193414 27 C 12.581129 12.068361 9.696223 8.585974 8.361741 28 C 12.892373 12.180076 9.887790 8.853073 8.485660 29 C 11.961713 11.114140 8.912337 7.937525 7.471717 30 C 10.597310 9.810885 7.586013 6.568627 6.141048 31 C 14.289360 13.517094 11.248216 10.248056 9.841565 32 H 1.080137 3.134462 4.462743 4.877638 5.450492 33 H 3.148579 1.079567 2.878682 4.064503 4.433968 34 H 5.123685 5.455571 4.160763 2.760717 2.221735 35 H 7.489578 6.982378 6.341858 5.359002 3.797872 36 H 5.964369 4.905673 2.758813 2.181906 2.211952 37 H 9.280330 9.335085 7.032424 5.737947 5.863667 38 H 11.218484 10.985799 8.577435 7.390527 7.387698 39 H 13.433034 13.004020 10.603536 9.479104 9.310956 40 H 12.388873 11.396386 9.304759 8.417483 7.854185 41 H 9.921204 9.005303 6.887135 5.944188 5.411983 42 H 4.144063 2.666291 1.086728 2.175227 2.895335 43 H 3.902486 3.176014 1.093289 2.121515 3.554782 16 17 18 19 20 16 C 0.000000 17 C 1.345956 0.000000 18 C 2.413372 1.451997 0.000000 19 C 2.762648 2.373913 1.346821 0.000000 20 C 2.441893 2.733443 2.354359 1.332751 0.000000 21 C 2.640199 3.724602 4.036921 3.619129 2.644937 22 C 3.103209 4.124643 4.618673 4.558354 3.863798 23 C 4.748426 5.574895 6.281827 6.592685 6.128178 24 C 4.826736 5.527970 5.923182 6.115095 5.736718 25 C 6.066833 6.582037 6.780946 6.999567 6.782566 26 C 7.180124 7.695157 8.004377 8.319370 8.108882 27 C 8.370732 8.774071 8.946748 9.265355 9.156058 28 C 8.606818 8.893030 8.836839 9.077701 9.073516 29 C 7.711552 7.958426 7.753303 7.891791 7.916588 30 C 6.402327 6.753823 6.649588 6.763515 6.684718 31 C 9.964674 10.174949 10.032962 10.278470 10.347340 32 H 5.609478 6.298508 7.015444 6.626239 5.760742 33 H 5.526834 6.152774 6.058163 4.962765 3.934983 34 H 1.082001 2.111466 3.399462 3.844365 3.429252 35 H 3.304513 2.190408 1.088181 2.158767 3.326815 36 H 3.479875 4.376657 4.349027 3.676102 2.713311 37 H 5.575160 6.346071 7.141016 7.557969 7.137305 38 H 7.275547 7.881189 8.373294 8.740117 8.449869 39 H 9.254616 9.667560 9.911721 10.280700 10.163800 40 H 8.174383 8.319623 7.927871 7.991521 8.108925 41 H 5.811671 6.125899 5.867372 5.856027 5.795117 42 H 4.299701 5.241629 5.258434 4.249660 2.948512 43 H 4.684597 5.886062 6.293299 5.540074 4.213725 21 22 23 24 25 21 C 0.000000 22 C 1.476958 0.000000 23 C 3.888836 2.423515 0.000000 24 C 3.611565 2.217161 1.367266 0.000000 25 C 4.862176 3.588008 2.540478 1.475791 0.000000 26 C 6.092940 4.721823 3.031808 2.508907 1.400131 27 C 7.277367 5.973797 4.412990 3.779997 2.421836 28 C 7.448231 6.309151 5.212518 4.271568 2.795922 29 C 6.486196 5.518745 4.950558 3.764394 2.421374 30 C 5.126870 4.133876 3.768103 2.485312 1.399699 31 C 8.826378 7.727407 6.624222 5.707240 4.231608 32 H 6.315001 7.331943 9.051035 9.467800 10.897685 33 H 5.017898 6.468211 8.801794 8.615770 9.791938 34 H 2.970943 3.095018 4.330656 4.712574 6.045252 35 H 4.850658 5.233812 6.643978 6.194149 6.857905 36 H 1.085196 2.126462 4.476692 3.905318 4.939609 37 H 4.931932 3.482758 1.080047 2.210093 2.943376 38 H 6.288907 4.841686 2.740744 2.738011 2.161633 39 H 8.219890 6.866711 5.075860 4.654635 3.404947 40 H 6.946640 6.154531 5.890069 4.632295 3.404508 41 H 4.474049 3.737115 4.031457 2.675399 2.145927 42 H 2.758835 4.155036 6.490768 6.216559 7.364317 43 H 3.071322 4.103819 6.085157 6.131484 7.411962 26 27 28 29 30 26 C 0.000000 27 C 1.385448 0.000000 28 C 2.408435 1.399417 0.000000 29 C 2.786270 2.423613 1.398830 0.000000 30 C 2.411971 2.787212 2.408963 1.386007 0.000000 31 C 3.720828 2.454436 1.435687 2.455467 3.722284 32 H 11.924612 13.243667 13.624618 12.744595 11.369984 33 H 11.062639 12.186743 12.182323 11.046426 9.798702 34 H 7.014704 8.278395 8.687803 7.935590 6.607572 35 H 8.034655 8.854852 8.652232 7.578914 6.608121 36 H 6.245140 7.312075 7.310388 6.236067 4.949243 37 H 2.925682 4.256060 5.285650 5.303364 4.303470 38 H 1.084508 2.131814 3.385315 3.870614 3.400643 39 H 2.147631 1.084044 2.155707 3.405190 3.871236 40 H 3.870407 3.405251 2.155046 1.084147 2.147967 41 H 3.390744 3.870543 3.394042 2.146299 1.083379 42 H 8.609237 9.727245 9.768503 8.695728 7.430277 43 H 8.483641 9.704853 9.980648 9.092761 7.779845 31 32 33 34 35 31 C 0.000000 32 H 15.034956 0.000000 33 H 13.471163 4.163600 0.000000 34 H 10.077004 5.522205 6.073950 0.000000 35 H 9.758830 8.053940 7.056519 4.190129 0.000000 36 H 8.627791 6.888185 4.888895 3.980173 5.092587 37 H 6.626075 9.744309 9.779768 5.030630 7.443380 38 H 4.584254 11.783682 11.268055 6.949840 8.475702 39 H 2.673881 14.057911 13.159500 9.081971 9.807368 40 H 2.675483 13.214288 11.233609 8.520619 7.677459 41 H 4.599021 10.739151 8.925607 6.169484 5.858285 42 H 11.075287 5.193310 2.573833 4.777267 6.231760 43 H 11.341870 4.809112 3.532848 4.763091 7.302356 36 37 38 39 40 36 H 0.000000 37 H 5.549660 0.000000 38 H 6.585992 2.283136 0.000000 39 H 8.303661 4.711644 2.456182 0.000000 40 H 6.565297 6.321130 4.954719 4.299478 0.000000 41 H 4.165598 4.772431 4.293591 4.954571 2.478804 42 H 2.497474 7.499040 8.826206 10.684984 8.971082 43 H 3.210346 6.967210 8.493738 10.559505 9.545826 41 42 43 41 H 0.000000 42 H 6.631122 0.000000 43 H 7.175716 1.778456 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242571 0.0642010 0.0618426 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3704834116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.3363853307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.001003 0.000267 -0.000244 Rot= 1.000000 -0.000009 0.000026 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1222 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 1.89D-15 for 2498 1727. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534028 A.U. after 9 cycles NFock= 9 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 -0.000012211 -0.000026414 0.000003755 2 9 -0.000070170 -0.000048389 -0.000016357 3 9 -0.000065440 -0.000011176 0.000039586 4 8 0.000005857 -0.000011858 -0.000103768 5 1 -0.000011489 0.000009403 0.000101399 6 7 0.000007215 0.000030365 -0.000128933 7 7 -0.000014073 0.000035980 0.000042849 8 7 0.000056055 -0.000060508 -0.000094967 9 7 -0.000011601 0.000013189 0.000036789 10 7 0.000001438 0.000011088 0.000011817 11 6 0.000023664 -0.000016630 0.000062792 12 6 -0.000059192 -0.000006973 0.000119026 13 6 -0.000041747 0.000011643 0.000008363 14 6 0.000085710 0.000013417 -0.000032335 15 6 -0.000059276 -0.000020471 0.000115696 16 6 -0.000035499 0.000043533 -0.000011332 17 6 0.000111026 0.000011223 0.000007121 18 6 -0.000035270 0.000030722 0.000008628 19 6 -0.000003683 -0.000030831 -0.000031507 20 6 0.000093248 0.000049006 -0.000036684 21 6 -0.000032316 -0.000010156 -0.000044321 22 6 0.000004501 -0.000026878 -0.000003330 23 6 0.000019231 0.000034619 -0.000013200 24 6 0.000009103 0.000001922 -0.000008916 25 6 0.000002915 0.000046148 0.000006722 26 6 0.000019443 -0.000009958 -0.000042571 27 6 -0.000013195 0.000045581 0.000057290 28 6 0.000015452 -0.000037591 -0.000051448 29 6 -0.000016644 0.000037079 0.000057208 30 6 -0.000003832 -0.000081958 -0.000033002 31 6 -0.000015235 -0.000007752 0.000016193 32 1 0.000001544 0.000001869 -0.000005164 33 1 0.000007985 -0.000001102 0.000003832 34 1 0.000001677 -0.000006889 -0.000005570 35 1 0.000018973 -0.000001364 0.000009956 36 1 0.000007339 0.000008899 -0.000010412 37 1 0.000003835 -0.000010439 -0.000011906 38 1 0.000000126 -0.000000162 0.000000082 39 1 0.000002766 0.000002472 -0.000004132 40 1 -0.000001948 -0.000011431 -0.000003003 41 1 0.000001383 0.000004575 -0.000008927 42 1 -0.000004091 0.000001291 0.000001606 43 1 0.000006428 -0.000005095 -0.000008926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128933 RMS 0.000038606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101133 RMS 0.000017980 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= -4.51D-07 DEPred=-4.57D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.04D-02 DXMaxT set to 2.14D-01 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00741 0.01069 0.01091 0.01152 Eigenvalues --- 0.01457 0.01496 0.01616 0.01658 0.01711 Eigenvalues --- 0.01787 0.01833 0.01870 0.02005 0.02071 Eigenvalues --- 0.02098 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02213 0.02217 0.02271 Eigenvalues --- 0.02376 0.02386 0.02446 0.02488 0.02511 Eigenvalues --- 0.02533 0.02583 0.02640 0.02847 0.02945 Eigenvalues --- 0.04407 0.04560 0.05227 0.05684 0.06535 Eigenvalues --- 0.07335 0.09172 0.09322 0.10998 0.12636 Eigenvalues --- 0.12972 0.15791 0.15909 0.15988 0.15989 Eigenvalues --- 0.15999 0.16001 0.16005 0.16016 0.16102 Eigenvalues --- 0.16882 0.17473 0.17759 0.20304 0.20880 Eigenvalues --- 0.22020 0.22651 0.22940 0.23140 0.23456 Eigenvalues --- 0.23901 0.24181 0.24289 0.24597 0.24787 Eigenvalues --- 0.24989 0.24999 0.25160 0.25785 0.26347 Eigenvalues --- 0.27382 0.30086 0.30526 0.30753 0.32110 Eigenvalues --- 0.33106 0.33288 0.33959 0.34467 0.34950 Eigenvalues --- 0.34973 0.35145 0.35214 0.35326 0.35385 Eigenvalues --- 0.35392 0.35425 0.35431 0.35654 0.35732 Eigenvalues --- 0.35934 0.35942 0.36165 0.36563 0.40434 Eigenvalues --- 0.41941 0.42540 0.45744 0.45776 0.46390 Eigenvalues --- 0.46787 0.47885 0.48173 0.49337 0.49722 Eigenvalues --- 0.50122 0.51244 0.51754 0.53086 0.54323 Eigenvalues --- 0.55300 0.56498 0.57561 0.59729 0.62619 Eigenvalues --- 0.63305 0.65132 1.28261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.45600164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10279 0.30831 -0.21540 -0.19046 -0.09637 RFO-DIIS coefs: 0.01680 0.07761 -0.02082 0.00800 0.00954 Iteration 1 RMS(Cart)= 0.00072639 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00001 0.00011 -0.00002 0.00008 3.29375 R2 3.24110 -0.00001 -0.00000 -0.00003 -0.00003 3.24107 R3 2.53442 0.00008 -0.00021 0.00020 -0.00001 2.53441 R4 2.55324 -0.00008 0.00020 -0.00018 0.00002 2.55326 R5 1.84804 -0.00010 -0.00004 -0.00013 -0.00018 1.84786 R6 2.60218 0.00001 0.00016 -0.00007 0.00009 2.60227 R7 2.55893 0.00003 0.00005 0.00003 0.00008 2.55901 R8 2.49691 0.00007 -0.00013 0.00018 0.00006 2.49697 R9 2.56016 -0.00006 0.00013 -0.00012 0.00001 2.56017 R10 2.49689 -0.00000 -0.00006 0.00003 -0.00003 2.49686 R11 2.53522 -0.00005 0.00009 -0.00014 -0.00004 2.53518 R12 2.74504 0.00000 -0.00004 0.00003 -0.00001 2.74503 R13 2.45875 0.00003 -0.00005 0.00006 0.00001 2.45876 R14 2.60156 -0.00002 0.00013 -0.00010 0.00003 2.60160 R15 2.19128 0.00001 0.00001 0.00000 0.00002 2.19130 R16 2.04116 0.00000 -0.00006 0.00005 -0.00001 2.04115 R17 2.04009 0.00000 -0.00006 0.00004 -0.00002 2.04007 R18 2.86820 -0.00002 0.00011 -0.00010 0.00001 2.86822 R19 2.05362 -0.00000 -0.00004 0.00001 -0.00003 2.05359 R20 2.06602 0.00000 -0.00010 0.00006 -0.00004 2.06598 R21 2.95662 0.00003 -0.00017 0.00026 0.00009 2.95671 R22 2.78122 0.00000 -0.00004 0.00002 -0.00002 2.78120 R23 2.80212 -0.00000 -0.00007 0.00000 -0.00006 2.80205 R24 2.78261 0.00003 0.00006 0.00004 0.00010 2.78271 R25 2.98959 -0.00003 -0.00020 -0.00006 -0.00026 2.98933 R26 2.54349 -0.00003 0.00008 -0.00008 -0.00000 2.54348 R27 2.04469 0.00001 -0.00003 0.00003 -0.00000 2.04469 R28 2.74388 0.00002 0.00005 -0.00001 0.00004 2.74392 R29 2.54512 0.00000 -0.00005 0.00004 -0.00001 2.54511 R30 2.05636 -0.00001 -0.00001 -0.00002 -0.00003 2.05634 R31 2.51853 -0.00000 -0.00016 0.00008 -0.00008 2.51845 R32 2.79105 0.00001 0.00004 0.00000 0.00004 2.79109 R33 2.05072 0.00001 -0.00006 0.00004 -0.00001 2.05071 R34 2.58376 -0.00000 -0.00001 -0.00000 -0.00001 2.58375 R35 2.04099 0.00000 -0.00005 0.00003 -0.00003 2.04097 R36 2.78884 0.00001 -0.00003 0.00003 0.00001 2.78885 R37 2.64586 -0.00001 0.00004 -0.00003 0.00001 2.64587 R38 2.64505 -0.00005 0.00014 -0.00015 -0.00001 2.64504 R39 2.61812 0.00005 -0.00009 0.00012 0.00004 2.61815 R40 2.04942 -0.00000 -0.00006 0.00003 -0.00003 2.04939 R41 2.64451 -0.00004 0.00009 -0.00010 -0.00001 2.64450 R42 2.04855 -0.00001 -0.00003 0.00000 -0.00003 2.04851 R43 2.64341 -0.00001 0.00006 -0.00005 0.00001 2.64342 R44 2.71306 0.00003 -0.00012 0.00011 -0.00001 2.71305 R45 2.61917 0.00005 -0.00013 0.00014 0.00002 2.61919 R46 2.04874 -0.00001 -0.00002 -0.00002 -0.00003 2.04871 R47 2.04729 0.00001 -0.00006 0.00005 -0.00001 2.04728 A1 1.55306 -0.00002 0.00008 -0.00011 -0.00003 1.55304 A2 1.86570 0.00002 -0.00008 0.00016 0.00008 1.86577 A3 1.79376 -0.00007 0.00006 -0.00010 -0.00004 1.79371 A4 1.79277 -0.00001 -0.00004 0.00006 0.00002 1.79279 A5 1.90878 0.00004 -0.00000 0.00001 0.00000 1.90878 A6 2.09535 -0.00001 -0.00027 0.00018 -0.00009 2.09526 A7 2.27886 -0.00002 0.00028 -0.00020 0.00008 2.27894 A8 1.95044 -0.00001 -0.00000 -0.00002 -0.00002 1.95042 A9 2.00183 0.00003 0.00002 -0.00002 -0.00000 2.00183 A10 2.15774 -0.00002 0.00005 -0.00004 0.00000 2.15774 A11 2.12362 -0.00001 -0.00006 0.00006 -0.00000 2.12362 A12 1.92761 0.00002 -0.00003 0.00006 0.00002 1.92763 A13 2.21138 -0.00000 0.00009 -0.00003 0.00007 2.21145 A14 2.14418 -0.00001 -0.00006 -0.00003 -0.00009 2.14408 A15 1.92733 0.00002 -0.00008 0.00010 0.00002 1.92735 A16 1.88719 0.00001 0.00016 -0.00006 0.00010 1.88729 A17 1.90474 -0.00002 0.00002 -0.00010 -0.00008 1.90466 A18 1.95843 -0.00002 0.00028 -0.00023 0.00004 1.95847 A19 1.87746 0.00001 -0.00034 0.00026 -0.00009 1.87737 A20 1.90821 0.00000 -0.00004 0.00003 -0.00001 1.90820 A21 1.97412 -0.00001 -0.00025 0.00014 -0.00011 1.97401 A22 2.01201 0.00000 -0.00006 0.00002 -0.00004 2.01196 A23 2.00509 -0.00000 -0.00006 -0.00001 -0.00007 2.00502 A24 2.11684 0.00001 0.00021 -0.00003 0.00018 2.11702 A25 2.10765 0.00001 0.00033 -0.00014 0.00019 2.10784 A26 2.03269 0.00002 -0.00013 0.00002 -0.00012 2.03257 A27 2.16591 -0.00002 -0.00015 -0.00008 -0.00023 2.16568 A28 1.94491 -0.00001 0.00004 -0.00003 0.00001 1.94492 A29 2.07561 0.00002 0.00010 0.00014 0.00023 2.07584 A30 2.09319 -0.00000 0.00010 0.00001 0.00011 2.09331 A31 2.10000 0.00001 0.00020 -0.00005 0.00015 2.10015 A32 2.08086 -0.00001 -0.00010 0.00003 -0.00007 2.08078 A33 2.10220 -0.00001 -0.00010 0.00003 -0.00008 2.10212 A34 2.11119 -0.00003 0.00013 -0.00016 -0.00003 2.11116 A35 2.07617 0.00002 0.00008 0.00005 0.00013 2.07629 A36 2.07973 0.00001 -0.00023 0.00011 -0.00012 2.07960 A37 2.02421 -0.00002 -0.00010 -0.00000 -0.00010 2.02411 A38 2.06735 0.00002 -0.00005 0.00011 0.00006 2.06741 A39 2.17375 -0.00000 0.00011 -0.00010 0.00000 2.17376 A40 2.14597 0.00002 0.00024 -0.00010 0.00015 2.14611 A41 2.06561 0.00001 -0.00015 0.00008 -0.00007 2.06554 A42 2.12335 0.00000 0.00016 -0.00010 0.00006 2.12342 A43 2.08697 -0.00001 -0.00002 0.00003 0.00001 2.08698 A44 2.19221 0.00001 -0.00008 0.00010 0.00002 2.19223 A45 2.03041 -0.00002 -0.00006 -0.00005 -0.00010 2.03031 A46 2.13657 -0.00000 -0.00003 0.00004 0.00001 2.13658 A47 1.93164 -0.00001 0.00012 -0.00017 -0.00004 1.93160 A48 1.94200 0.00001 0.00006 -0.00003 0.00003 1.94203 A49 1.99242 0.00001 -0.00006 0.00007 0.00001 1.99243 A50 2.19626 0.00001 -0.00010 0.00007 -0.00003 2.19623 A51 2.09441 -0.00002 0.00016 -0.00014 0.00002 2.09444 A52 1.93250 0.00003 -0.00009 0.00013 0.00004 1.93254 A53 2.10352 -0.00003 0.00019 -0.00020 -0.00001 2.10350 A54 2.24710 0.00000 -0.00010 0.00007 -0.00003 2.24707 A55 1.99629 -0.00001 0.00007 -0.00007 -0.00000 1.99629 A56 2.07710 -0.00000 0.00002 -0.00001 0.00001 2.07710 A57 2.20975 0.00001 -0.00009 0.00008 -0.00001 2.20975 A58 2.11973 0.00001 -0.00006 0.00006 -0.00001 2.11972 A59 2.08714 -0.00000 0.00002 -0.00001 0.00001 2.08715 A60 2.07632 -0.00001 0.00005 -0.00005 -0.00000 2.07632 A61 2.10804 0.00000 -0.00002 0.00002 -0.00000 2.10803 A62 2.10113 -0.00000 0.00003 -0.00002 0.00001 2.10114 A63 2.07395 -0.00000 -0.00001 0.00000 -0.00001 2.07394 A64 2.08961 -0.00000 -0.00003 0.00001 -0.00002 2.08959 A65 2.10049 0.00000 -0.00003 0.00002 -0.00001 2.10047 A66 2.09307 0.00000 0.00007 -0.00003 0.00003 2.09311 A67 2.09477 0.00000 0.00007 -0.00002 0.00004 2.09481 A68 2.09312 -0.00000 -0.00003 0.00002 -0.00002 2.09310 A69 2.09529 -0.00000 -0.00003 0.00001 -0.00003 2.09527 A70 2.09040 -0.00001 -0.00003 -0.00001 -0.00004 2.09036 A71 2.09272 0.00001 0.00004 -0.00000 0.00004 2.09275 A72 2.10007 0.00000 -0.00001 0.00002 0.00001 2.10007 A73 2.10721 0.00001 -0.00003 0.00005 0.00003 2.10723 A74 2.07762 -0.00001 0.00005 -0.00006 -0.00001 2.07761 A75 2.09836 -0.00000 -0.00002 0.00000 -0.00002 2.09834 A76 3.14077 0.00002 -0.00038 0.00031 -0.00007 3.14069 A77 3.14156 0.00001 -0.00001 0.00022 0.00021 3.14177 D1 0.00878 -0.00000 0.00012 -0.00016 -0.00004 0.00874 D2 3.13613 0.00000 -0.00015 0.00018 0.00002 3.13615 D3 -0.00969 0.00000 -0.00011 0.00015 0.00003 -0.00965 D4 3.12085 0.00000 -0.00008 0.00004 -0.00004 3.12082 D5 -0.84723 0.00001 0.00022 0.00015 0.00037 -0.84686 D6 1.69542 0.00002 0.00014 0.00032 0.00047 1.69589 D7 2.91951 -0.00000 0.00006 0.00022 0.00029 2.91980 D8 -0.00846 0.00001 0.00004 0.00012 0.00015 -0.00831 D9 3.13392 -0.00000 -0.00004 -0.00001 -0.00006 3.13386 D10 0.00756 -0.00000 -0.00003 0.00005 0.00001 0.00757 D11 -3.12793 -0.00001 -0.00012 -0.00007 -0.00019 -3.12811 D12 -0.00065 0.00001 0.00000 0.00024 0.00024 -0.00041 D13 3.12174 0.00001 0.00031 -0.00020 0.00011 3.12184 D14 0.00576 -0.00002 -0.00003 -0.00022 -0.00025 0.00552 D15 -3.13660 -0.00000 0.00005 -0.00009 -0.00004 -3.13664 D16 -0.00462 -0.00001 0.00002 -0.00018 -0.00016 -0.00479 D17 3.13115 -0.00000 0.00011 -0.00008 0.00003 3.13117 D18 -3.12433 0.00000 -0.00032 0.00031 -0.00001 -3.12434 D19 0.01144 0.00001 -0.00023 0.00041 0.00018 0.01162 D20 -0.84552 -0.00001 -0.00093 -0.00008 -0.00101 -0.84654 D21 -2.99434 -0.00000 -0.00133 0.00018 -0.00115 -2.99549 D22 1.21478 0.00000 -0.00138 0.00023 -0.00115 1.21363 D23 2.27221 -0.00002 -0.00056 -0.00062 -0.00118 2.27104 D24 0.12340 -0.00001 -0.00096 -0.00035 -0.00131 0.12208 D25 -1.95067 -0.00001 -0.00101 -0.00031 -0.00132 -1.95199 D26 -0.00525 -0.00000 -0.00009 0.00012 0.00003 -0.00522 D27 -3.13351 -0.00000 0.00016 -0.00019 -0.00003 -3.13354 D28 -0.00255 0.00000 0.00001 -0.00000 0.00000 -0.00254 D29 -3.13425 0.00000 -0.00000 0.00004 0.00004 -3.13421 D30 1.16617 -0.00001 -0.00021 0.00010 -0.00011 1.16606 D31 -1.33626 -0.00002 -0.00002 -0.00010 -0.00012 -1.33638 D32 -2.64137 -0.00000 -0.00022 0.00009 -0.00014 -2.64150 D33 -3.01022 -0.00000 0.00012 -0.00006 0.00007 -3.01015 D34 0.77053 -0.00001 0.00032 -0.00027 0.00005 0.77059 D35 -0.53457 0.00000 0.00011 -0.00007 0.00004 -0.53454 D36 -0.91078 0.00000 0.00001 0.00001 0.00002 -0.91075 D37 2.86998 -0.00001 0.00021 -0.00020 0.00001 2.86999 D38 1.56487 0.00001 0.00000 -0.00001 -0.00000 1.56487 D39 -0.03642 -0.00002 -0.00027 -0.00020 -0.00047 -0.03688 D40 -2.58629 -0.00000 0.00018 -0.00001 0.00017 -2.58612 D41 2.45319 -0.00001 -0.00053 0.00005 -0.00048 2.45272 D42 -0.09669 0.00000 -0.00008 0.00024 0.00016 -0.09652 D43 0.07532 0.00001 0.00004 0.00009 0.00013 0.07544 D44 2.66632 0.00000 -0.00011 0.00013 0.00002 2.66634 D45 -2.38938 0.00000 0.00011 0.00005 0.00016 -2.38921 D46 0.20163 -0.00000 -0.00004 0.00010 0.00006 0.20169 D47 -2.91542 0.00001 0.00094 0.00012 0.00106 -2.91436 D48 0.24388 0.00001 0.00098 -0.00014 0.00085 0.24472 D49 -0.29306 -0.00000 0.00050 -0.00007 0.00043 -0.29263 D50 2.86623 -0.00001 0.00054 -0.00033 0.00021 2.86645 D51 2.25571 0.00000 0.00091 0.00011 0.00101 2.25673 D52 -0.86818 -0.00000 0.00095 -0.00015 0.00080 -0.86738 D53 0.09312 -0.00001 -0.00127 -0.00014 -0.00141 0.09171 D54 3.10775 -0.00001 -0.00130 -0.00001 -0.00130 3.10645 D55 -2.48226 -0.00000 -0.00080 0.00003 -0.00077 -2.48303 D56 0.53237 -0.00000 -0.00082 0.00016 -0.00066 0.53171 D57 1.25888 -0.00001 -0.00121 -0.00020 -0.00141 1.25747 D58 -2.00967 -0.00001 -0.00123 -0.00007 -0.00130 -2.01097 D59 -0.21342 -0.00000 -0.00010 -0.00023 -0.00033 -0.21375 D60 -2.55809 0.00000 -0.00033 -0.00002 -0.00035 -2.55844 D61 2.28456 -0.00000 0.00032 -0.00005 0.00027 2.28483 D62 -0.06012 0.00001 0.00010 0.00016 0.00026 -0.05986 D63 3.13527 0.00000 -0.00024 0.00007 -0.00017 3.13510 D64 -0.20019 -0.00000 -0.00034 0.00001 -0.00033 -0.20052 D65 -0.02424 0.00000 -0.00028 0.00033 0.00005 -0.02420 D66 2.92348 0.00000 -0.00038 0.00027 -0.00011 2.92337 D67 -2.82817 -0.00000 0.00030 -0.00009 0.00021 -2.82796 D68 0.50612 0.00000 0.00049 -0.00007 0.00041 0.50654 D69 0.50337 0.00000 0.00038 -0.00001 0.00037 0.50374 D70 -2.44552 0.00001 0.00057 0.00001 0.00058 -2.44494 D71 -0.26819 -0.00001 -0.00077 0.00013 -0.00064 -0.26883 D72 2.66752 -0.00001 -0.00099 0.00013 -0.00086 2.66666 D73 2.74995 0.00001 0.00093 -0.00003 0.00089 2.75085 D74 -0.26035 0.00001 0.00098 -0.00018 0.00079 -0.25956 D75 -0.08221 -0.00001 0.00051 -0.00016 0.00035 -0.08186 D76 3.04438 -0.00001 0.00022 0.00019 0.00041 3.04479 D77 1.24604 0.00001 0.00043 0.00007 0.00050 1.24654 D78 -1.91055 0.00002 0.00014 0.00042 0.00056 -1.90999 D79 -2.69655 0.00000 0.00068 -0.00020 0.00048 -2.69606 D80 0.43004 0.00000 0.00039 0.00016 0.00055 0.43059 D81 0.00911 -0.00000 0.00009 -0.00011 -0.00003 0.00908 D82 3.13993 -0.00000 0.00009 -0.00016 -0.00007 3.13986 D83 -3.12028 -0.00000 0.00005 0.00000 0.00005 -3.12023 D84 0.01054 -0.00000 0.00005 -0.00004 0.00001 0.01055 D85 -2.95396 0.00000 0.00025 0.00011 0.00036 -2.95360 D86 0.18836 0.00000 0.00025 0.00010 0.00035 0.18871 D87 0.19885 0.00000 0.00024 0.00016 0.00040 0.19926 D88 -2.94201 0.00000 0.00024 0.00015 0.00039 -2.94163 D89 -3.13185 -0.00000 0.00004 -0.00004 -0.00000 -3.13185 D90 0.02271 -0.00000 0.00006 -0.00006 0.00000 0.02271 D91 0.00902 -0.00000 0.00004 -0.00003 0.00001 0.00904 D92 -3.11961 -0.00000 0.00006 -0.00004 0.00002 -3.11959 D93 3.13376 0.00000 -0.00003 0.00004 0.00001 3.13377 D94 -0.00704 0.00000 -0.00004 0.00006 0.00002 -0.00701 D95 -0.00713 0.00000 -0.00004 0.00003 -0.00001 -0.00713 D96 3.13526 0.00000 -0.00004 0.00005 0.00001 3.13527 D97 -0.00473 -0.00000 -0.00001 -0.00000 -0.00001 -0.00475 D98 -3.14002 0.00000 -0.00001 0.00001 0.00000 -3.14002 D99 3.12409 0.00000 -0.00003 0.00001 -0.00002 3.12407 D100 -0.01119 0.00000 -0.00003 0.00002 -0.00000 -0.01120 D101 -0.00156 0.00000 -0.00003 0.00004 0.00001 -0.00155 D102 -3.13962 0.00000 -0.00005 0.00006 0.00001 -3.13961 D103 3.13376 0.00000 -0.00003 0.00002 -0.00001 3.13375 D104 -0.00431 0.00000 -0.00005 0.00005 -0.00001 -0.00431 D105 0.00342 -0.00000 0.00004 -0.00004 -0.00000 0.00342 D106 -3.13988 -0.00000 0.00002 -0.00001 0.00000 -3.13987 D107 3.14148 -0.00000 0.00006 -0.00006 -0.00000 3.14148 D108 -0.00182 -0.00000 0.00004 -0.00003 0.00000 -0.00182 D109 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D110 -3.14142 -0.00000 -0.00000 -0.00001 -0.00001 -3.14143 D111 -3.13890 -0.00000 0.00001 -0.00002 -0.00001 -3.13890 D112 0.00189 -0.00000 0.00002 -0.00004 -0.00002 0.00187 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.003674 0.000006 NO RMS Displacement 0.000726 0.000004 NO Predicted change in Energy=-1.907655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678848 5.265789 7.283569 2 9 0 -1.112148 8.029596 3.896266 3 9 0 3.896090 9.709043 3.958868 4 8 0 3.115645 5.645260 4.846977 5 1 0 3.304721 5.420334 3.914323 6 7 0 5.274084 7.432342 0.934341 7 7 0 4.406062 6.017731 2.457523 8 7 0 4.979449 7.079843 3.072811 9 7 0 2.051201 7.512683 8.466759 10 7 0 -0.487423 9.388432 15.400159 11 6 0 4.606451 6.279676 1.178068 12 6 0 5.485860 7.909520 2.148171 13 6 0 4.950148 7.184345 4.521359 14 6 0 3.545716 6.938836 5.041932 15 6 0 2.435232 8.035656 4.933009 16 6 0 1.072494 7.564065 4.587772 17 6 0 0.122401 8.442942 4.218325 18 6 0 0.363041 9.863164 4.401127 19 6 0 1.650591 10.254796 4.348650 20 6 0 2.671804 9.403606 4.441953 21 6 0 3.087254 7.561676 6.294098 22 6 0 2.307938 6.889769 7.353664 23 6 0 1.028632 5.482498 8.855774 24 6 0 1.325873 6.728092 9.334880 25 6 0 0.937820 7.282260 10.646474 26 6 0 0.399644 6.470403 11.652274 27 6 0 0.029392 7.007374 12.874607 28 6 0 0.199519 8.376081 13.111342 29 6 0 0.743102 9.196128 12.116967 30 6 0 1.107997 8.648797 10.897000 31 6 0 -0.180409 8.936644 14.377284 32 1 0 4.258205 5.614437 0.401626 33 1 0 5.985196 8.832788 2.400525 34 1 0 0.846981 6.507790 4.652213 35 1 0 -0.458484 10.488084 4.745624 36 1 0 3.722658 8.339156 6.705707 37 1 0 0.462227 4.693775 9.328610 38 1 0 0.276742 5.405143 11.490302 39 1 0 -0.385239 6.372050 13.648920 40 1 0 0.875535 10.255935 12.302995 41 1 0 1.529816 9.277027 10.121698 42 1 0 5.324709 8.166448 4.797261 43 1 0 5.599624 6.415985 4.949189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186724 0.000000 3 F 5.975978 5.282699 0.000000 4 O 2.854008 4.946023 4.232277 0.000000 5 H 3.744217 5.130039 4.329519 0.977848 0.000000 6 N 7.611331 7.064961 4.028647 4.812613 4.099617 7 N 5.594088 6.047166 4.017449 2.741058 1.921484 8 N 5.649357 6.219941 2.978499 2.946092 2.503363 9 N 2.566538 5.582418 5.343099 4.209885 5.164679 10 N 9.357775 11.600701 12.256473 11.762783 12.729909 11 C 6.846603 6.569110 4.471915 4.010721 3.149613 12 C 6.917728 6.826709 3.007369 4.245980 3.751361 13 C 4.691701 6.152773 2.793123 2.416652 2.487500 14 C 3.362918 4.919147 2.994969 1.377065 1.906680 15 C 3.710716 3.695778 2.425548 2.486836 2.938305 16 C 3.594032 2.338281 3.601270 2.814866 3.167326 17 C 4.681084 1.341151 3.988868 4.145086 4.399516 18 C 5.583519 2.406874 3.563956 5.056316 5.350626 19 C 5.788328 3.576157 2.343511 4.862359 5.128042 20 C 5.116861 4.062508 1.351126 3.806075 4.067608 21 C 2.869452 4.858346 3.273943 2.401586 3.208733 22 C 1.742980 4.994977 4.689902 2.912846 3.870644 23 C 1.715102 5.972216 7.075712 4.522451 5.440807 24 C 2.543777 6.100522 6.662852 4.951472 5.916799 25 C 3.990541 7.094096 7.704851 6.407563 7.375016 26 C 4.708827 8.054332 9.049996 7.373574 8.331747 27 C 6.083875 9.108164 10.086664 8.707649 9.671255 28 C 6.769437 9.314406 9.960383 9.179374 10.147112 29 C 6.299598 8.507801 8.761222 8.431511 9.386261 30 C 4.982721 7.370396 7.552170 7.046607 8.000397 31 C 8.200781 10.561373 11.214181 10.607730 11.575151 32 H 7.357702 6.847349 5.436074 4.589940 3.644976 33 H 7.423761 7.297579 2.749658 4.937590 4.595800 34 H 3.026318 2.593364 4.475022 2.434898 2.787029 35 H 6.187222 2.681949 4.493129 6.019769 6.366700 36 H 3.735862 5.600369 3.074378 3.328726 4.060298 37 H 2.447358 6.566333 8.110393 5.294429 6.158097 38 H 4.436432 8.153904 9.399241 7.228470 8.158697 39 H 6.782475 9.919179 11.106863 9.500453 10.453896 40 H 7.123308 8.920794 8.890855 9.048128 9.982675 41 H 4.916017 6.876923 6.615616 6.597520 7.520364 42 H 5.280894 6.501050 2.263505 3.352435 3.521516 43 H 4.705822 6.982856 3.837577 2.602809 2.707185 6 7 8 9 10 6 N 0.000000 7 N 2.252704 0.000000 8 N 2.187263 1.354782 0.000000 9 N 8.193336 6.625041 6.152777 0.000000 10 N 15.693347 14.241476 13.681366 7.618076 0.000000 11 C 1.354170 1.321279 2.090323 7.821422 15.423352 12 C 1.321337 2.200121 1.341557 7.202702 14.611039 13 C 3.610144 2.432373 1.452608 4.906921 12.360156 14 C 4.483649 2.875378 2.439859 3.780518 11.382425 15 C 4.940892 3.752894 3.293471 3.592823 10.951400 16 C 5.569405 4.247562 4.218279 4.000882 11.075621 17 C 6.192391 5.227985 5.173119 4.757610 11.238293 18 C 6.484277 5.908551 5.551804 4.990392 11.042072 19 C 5.723064 5.396453 4.773823 4.963718 11.289709 20 C 4.791773 4.290660 3.549599 4.489967 11.404526 21 C 5.790160 4.340775 3.766863 2.407543 9.951668 22 C 7.092258 5.397663 5.049634 1.301121 8.877130 23 C 9.196459 7.254731 7.183532 2.306216 7.770696 24 C 9.308780 7.569030 7.258502 1.376705 6.866808 25 C 10.637257 8.982575 8.586973 2.458428 5.391177 26 C 11.813534 10.039907 9.744394 3.736508 4.832020 27 C 13.048270 11.342410 10.981053 4.875671 3.509266 28 C 13.225778 11.694472 11.193751 5.074085 2.595270 29 C 12.193928 10.808531 10.208921 4.227190 3.511484 30 C 10.866951 9.435280 8.869481 2.843671 4.834342 31 C 14.585168 13.101010 12.564352 6.476268 1.159587 32 H 2.149553 2.100291 3.130949 8.574414 16.177763 33 H 2.148633 3.228229 2.129862 7.349707 14.532516 34 H 5.854624 4.209974 4.460835 4.124405 11.207010 35 H 7.531652 6.991657 6.632159 5.385014 10.711171 36 H 6.044659 4.889082 4.045161 2.564787 9.716957 37 H 10.055718 8.032342 8.076734 3.348711 7.733391 38 H 11.853745 9.950760 9.786430 4.090506 5.633606 39 H 13.957531 12.179058 11.880022 5.838841 3.489389 40 H 12.512642 11.285402 10.588955 4.860487 3.493228 41 H 10.091082 8.811094 8.149503 2.474586 5.651886 42 H 3.932381 3.306852 2.067278 4.960693 12.153007 43 H 4.154271 2.791343 2.084735 5.115403 12.454330 11 12 13 14 15 11 C 0.000000 12 C 2.090658 0.000000 13 C 3.480539 2.538678 0.000000 14 C 4.060677 3.616661 1.517794 0.000000 15 C 4.679449 4.132500 2.686817 1.564625 0.000000 16 C 5.075883 5.054581 3.896767 2.591139 1.482782 17 C 5.833489 5.773800 4.998303 3.828806 2.454760 18 C 6.421529 5.927547 5.313387 4.369411 2.813657 19 C 5.881436 5.005168 4.510496 3.881718 2.425226 20 C 4.914748 3.925893 3.181552 2.683056 1.472545 21 C 5.488648 4.802397 2.599106 1.471746 1.581883 22 C 6.617656 6.183545 3.884584 2.622710 2.681200 23 C 8.507847 8.411258 6.087834 4.796043 4.887252 24 C 8.803230 8.387493 6.042641 4.837511 4.724073 25 C 10.203664 9.659155 7.322936 6.191119 5.954288 26 C 11.289048 10.875138 8.489213 7.335790 7.193203 27 C 12.581258 12.068278 9.696489 8.586037 8.361484 28 C 12.892595 12.180074 9.888201 8.853140 8.485249 29 C 11.962052 11.114225 8.912899 7.937641 7.471229 30 C 10.597621 9.810924 7.586537 6.568734 6.140578 31 C 14.289606 13.517129 11.248663 10.248124 9.841123 32 H 1.080130 3.134480 4.462690 4.877921 5.451510 33 H 3.148606 1.079557 2.878651 4.063884 4.432961 34 H 5.123997 5.454748 4.160628 2.760589 2.221657 35 H 7.489441 6.980757 6.341788 5.358972 3.797777 36 H 5.964675 4.905568 2.758930 2.181823 2.211795 37 H 9.280141 9.334699 7.032356 5.737927 5.863636 38 H 11.218439 10.985546 8.577438 7.390526 7.387609 39 H 13.433081 13.003877 10.603704 9.479129 9.310733 40 H 12.389285 11.396543 9.305428 8.417604 7.853598 41 H 9.921609 9.005414 6.887799 5.944326 5.411403 42 H 4.144196 2.666394 1.086712 2.175250 2.895619 43 H 3.902093 3.176365 1.093268 2.121441 3.554852 16 17 18 19 20 16 C 0.000000 17 C 1.345954 0.000000 18 C 2.413300 1.452018 0.000000 19 C 2.762500 2.373851 1.346817 0.000000 20 C 2.441918 2.733559 2.354410 1.332706 0.000000 21 C 2.640230 3.725026 4.037514 3.619622 2.644947 22 C 3.103411 4.125442 4.619651 4.559125 3.863914 23 C 4.748757 5.575968 6.283083 6.593620 6.128370 24 C 4.826809 5.528850 5.924325 6.116009 5.736779 25 C 6.066748 6.582795 6.782020 7.000471 6.782543 26 C 7.180252 7.696192 8.005704 8.320422 8.108953 27 C 8.370759 8.775006 8.948001 9.266390 9.156086 28 C 8.606551 8.893603 8.837760 9.078544 9.073384 29 C 7.711090 7.958713 7.753939 7.892469 7.916361 30 C 6.401896 6.754145 6.650264 6.764209 6.684524 31 C 9.964351 10.175455 10.033817 10.279279 10.347172 32 H 5.610136 6.298612 7.015697 6.626582 5.761833 33 H 5.525247 6.150508 6.055800 4.960454 3.933425 34 H 1.082001 2.111419 3.399379 3.844216 3.429277 35 H 3.304345 2.190452 1.088166 2.158752 3.326712 36 H 3.479912 4.377179 4.349795 3.676800 2.713288 37 H 5.575531 6.347184 7.142305 7.558913 7.137517 38 H 7.275925 7.882492 8.374831 8.741269 8.450044 39 H 9.254744 9.668630 9.913095 10.281796 10.163861 40 H 8.173716 8.319618 7.928204 7.992015 8.108577 41 H 5.811000 6.125874 5.867696 5.856509 5.794796 42 H 4.299777 5.241720 5.258699 4.249893 2.948679 43 H 4.684402 5.885805 6.293268 5.540034 4.213704 21 22 23 24 25 21 C 0.000000 22 C 1.476981 0.000000 23 C 3.888842 2.423504 0.000000 24 C 3.611603 2.217162 1.367260 0.000000 25 C 4.862234 3.588018 2.540473 1.475794 0.000000 26 C 6.092961 4.721812 3.031831 2.508908 1.400135 27 C 7.277422 5.973811 4.413020 3.780017 2.421854 28 C 7.448294 6.309153 5.212496 4.271558 2.795909 29 C 6.486316 5.518792 4.950552 3.764417 2.421395 30 C 5.126988 4.133917 3.768071 2.485316 1.399695 31 C 8.826441 7.727406 6.624197 5.707226 4.231591 32 H 6.315386 7.332179 9.050976 9.467937 10.897867 33 H 5.017341 6.467700 8.801262 8.615354 9.791620 34 H 2.970738 3.094857 4.330606 4.712243 6.044768 35 H 4.851174 5.234772 6.645355 6.195380 6.859082 36 H 1.085189 2.126500 4.476725 3.905465 4.939838 37 H 4.931925 3.482736 1.080033 2.210061 2.943334 38 H 6.288891 4.841657 2.740813 2.738013 2.161628 39 H 8.219904 6.866693 5.075882 4.654633 3.404944 40 H 6.946767 6.154570 5.890032 4.632298 3.404509 41 H 4.474211 3.737176 4.031402 2.675396 2.145913 42 H 2.759071 4.155239 6.490870 6.216876 7.364773 43 H 3.071383 4.103799 6.084963 6.131610 7.412281 26 27 28 29 30 26 C 0.000000 27 C 1.385468 0.000000 28 C 2.408430 1.399409 0.000000 29 C 2.786302 2.423643 1.398836 0.000000 30 C 2.411971 2.787218 2.408945 1.386015 0.000000 31 C 3.720818 2.454412 1.435683 2.455450 3.722260 32 H 11.924691 13.243806 13.624849 12.744948 11.370314 33 H 11.062284 12.186473 12.182128 11.046304 9.798521 34 H 7.014440 8.278031 8.687150 7.934766 6.606770 35 H 8.036166 8.856282 8.653252 7.579555 6.608802 36 H 6.245253 7.312262 7.310680 6.236497 4.949674 37 H 2.925703 4.256076 5.285589 5.303302 4.303379 38 H 1.084490 2.131813 3.385293 3.870629 3.400630 39 H 2.147628 1.084027 2.155707 3.405209 3.871226 40 H 3.870422 3.405268 2.155058 1.084129 2.147965 41 H 3.390736 3.870543 3.394019 2.146291 1.083373 42 H 8.609532 9.727659 9.769108 8.696521 7.431026 43 H 8.483755 9.705126 9.981175 9.093517 7.780529 31 32 33 34 35 31 C 0.000000 32 H 15.035205 0.000000 33 H 13.471014 4.163638 0.000000 34 H 10.076302 5.522864 6.072642 0.000000 35 H 9.759772 8.054186 7.054113 4.189953 0.000000 36 H 8.628095 6.888566 4.888491 3.979982 5.093306 37 H 6.626011 9.744132 9.779212 5.030644 7.444830 38 H 4.584229 11.783658 11.267619 6.949853 8.477471 39 H 2.673876 14.057964 13.159182 9.081713 9.808964 40 H 2.675486 13.214710 11.233561 8.519617 7.677718 41 H 4.598994 10.739575 8.925484 6.168485 5.858512 42 H 11.075937 5.193438 2.573829 4.777262 6.232013 43 H 11.342463 4.808557 3.533454 4.762798 7.302335 36 37 38 39 40 36 H 0.000000 37 H 5.549669 0.000000 38 H 6.585978 2.283278 0.000000 39 H 8.303766 4.711675 2.456168 0.000000 40 H 6.565804 6.321030 4.954716 4.299492 0.000000 41 H 4.166192 4.772309 4.293571 4.954555 2.478790 42 H 2.497711 7.499087 8.826300 10.685281 8.972020 43 H 3.210443 6.966935 8.493587 10.559632 9.546764 41 42 43 41 H 0.000000 42 H 6.632061 0.000000 43 H 7.176611 1.778421 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242561 0.0642010 0.0618394 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3416635491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.3075664787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000192 0.000491 -0.000354 Rot= 1.000000 -0.000012 0.000010 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3207 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2055 1758. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534049 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000726 -0.000004352 -0.000000050 2 9 -0.000071860 -0.000041918 -0.000014337 3 9 -0.000063668 -0.000004718 0.000025469 4 8 -0.000003380 0.000036718 -0.000026148 5 1 0.000006600 -0.000014556 0.000027787 6 7 0.000007931 0.000007479 -0.000091382 7 7 0.000005341 0.000011023 0.000053632 8 7 0.000022921 -0.000067974 -0.000082888 9 7 -0.000012485 -0.000002416 0.000029149 10 7 0.000000989 0.000006357 -0.000011541 11 6 0.000012537 0.000038381 0.000051117 12 6 -0.000039535 -0.000009567 0.000089565 13 6 -0.000051236 0.000016460 0.000015921 14 6 0.000070247 -0.000041573 -0.000036464 15 6 -0.000054633 0.000018477 0.000076557 16 6 -0.000033230 0.000014543 -0.000012737 17 6 0.000113688 0.000039520 0.000021919 18 6 -0.000026933 -0.000015979 -0.000011370 19 6 -0.000015154 0.000009414 -0.000005192 20 6 0.000094744 0.000015397 -0.000031194 21 6 -0.000025656 -0.000011674 -0.000022864 22 6 -0.000000482 -0.000032975 -0.000004426 23 6 0.000016009 0.000036624 -0.000007441 24 6 0.000012501 0.000010396 -0.000012910 25 6 0.000002469 0.000037733 0.000011168 26 6 0.000016988 0.000009271 -0.000029945 27 6 -0.000001972 0.000043146 0.000026501 28 6 0.000009900 -0.000021744 -0.000048444 29 6 -0.000018156 0.000006095 0.000045514 30 6 -0.000004475 -0.000072167 -0.000027967 31 6 -0.000010831 -0.000005268 0.000048106 32 1 0.000001581 -0.000000054 -0.000010140 33 1 0.000009655 0.000008155 -0.000006280 34 1 -0.000000868 -0.000009601 -0.000005442 35 1 0.000009847 0.000007453 0.000004507 36 1 0.000008654 0.000015718 -0.000003480 37 1 -0.000001905 -0.000017890 -0.000005995 38 1 -0.000000061 -0.000012346 -0.000003127 39 1 -0.000001834 -0.000001688 0.000005092 40 1 -0.000001836 -0.000000535 0.000000474 41 1 0.000004720 0.000006697 -0.000012551 42 1 -0.000003202 0.000006188 -0.000002653 43 1 0.000016798 -0.000012251 -0.000005508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113688 RMS 0.000031492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081722 RMS 0.000014690 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= -2.08D-07 DEPred=-1.91D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.32D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00667 0.01064 0.01089 0.01143 Eigenvalues --- 0.01458 0.01468 0.01659 0.01670 0.01702 Eigenvalues --- 0.01788 0.01829 0.01870 0.01987 0.02093 Eigenvalues --- 0.02102 0.02106 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02272 Eigenvalues --- 0.02382 0.02416 0.02480 0.02489 0.02520 Eigenvalues --- 0.02544 0.02587 0.02731 0.02895 0.03205 Eigenvalues --- 0.04409 0.04564 0.05311 0.05689 0.06498 Eigenvalues --- 0.07628 0.09139 0.09263 0.11001 0.12815 Eigenvalues --- 0.13019 0.15738 0.15868 0.15986 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16069 0.16235 Eigenvalues --- 0.16752 0.17567 0.17762 0.20271 0.20852 Eigenvalues --- 0.22002 0.22614 0.22898 0.23192 0.23473 Eigenvalues --- 0.23871 0.24069 0.24299 0.24581 0.24775 Eigenvalues --- 0.24982 0.24999 0.25240 0.25832 0.26417 Eigenvalues --- 0.27428 0.30177 0.30670 0.30746 0.32119 Eigenvalues --- 0.32534 0.33336 0.33985 0.34543 0.34949 Eigenvalues --- 0.34994 0.35099 0.35212 0.35317 0.35382 Eigenvalues --- 0.35398 0.35431 0.35580 0.35681 0.35802 Eigenvalues --- 0.35940 0.36017 0.36230 0.36942 0.40606 Eigenvalues --- 0.41953 0.42533 0.44794 0.45784 0.46373 Eigenvalues --- 0.46823 0.47877 0.48300 0.49315 0.49391 Eigenvalues --- 0.50482 0.51256 0.51913 0.52804 0.54361 Eigenvalues --- 0.54957 0.56206 0.57811 0.59054 0.62052 Eigenvalues --- 0.63623 0.64390 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.69354699D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51149 -0.22336 -0.33357 0.02843 -0.00959 RFO-DIIS coefs: 0.02092 -0.01313 0.01881 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066255 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29375 -0.00001 0.00009 -0.00007 0.00002 3.29377 R2 3.24107 -0.00000 -0.00003 -0.00000 -0.00003 3.24104 R3 2.53441 0.00008 -0.00004 0.00013 0.00009 2.53450 R4 2.55326 -0.00007 0.00004 -0.00010 -0.00006 2.55320 R5 1.84786 -0.00002 -0.00016 0.00002 -0.00014 1.84772 R6 2.60227 -0.00002 0.00010 -0.00008 0.00002 2.60229 R7 2.55901 0.00000 0.00008 -0.00001 0.00006 2.55907 R8 2.49697 0.00004 0.00004 0.00003 0.00008 2.49704 R9 2.56017 -0.00006 0.00003 -0.00010 -0.00007 2.56010 R10 2.49686 0.00001 -0.00004 0.00002 -0.00001 2.49684 R11 2.53518 -0.00003 -0.00003 -0.00003 -0.00006 2.53511 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45876 0.00002 0.00000 0.00001 0.00002 2.45878 R14 2.60160 -0.00003 0.00004 -0.00005 -0.00000 2.60159 R15 2.19130 -0.00001 0.00002 -0.00001 0.00001 2.19131 R16 2.04115 0.00001 -0.00002 0.00002 0.00000 2.04115 R17 2.04007 0.00001 -0.00003 0.00003 -0.00000 2.04007 R18 2.86822 -0.00002 0.00003 -0.00007 -0.00005 2.86817 R19 2.05359 0.00000 -0.00003 0.00001 -0.00002 2.05357 R20 2.06598 0.00002 -0.00005 0.00005 -0.00000 2.06598 R21 2.95671 0.00004 0.00004 0.00022 0.00026 2.95697 R22 2.78120 0.00001 -0.00002 -0.00000 -0.00002 2.78117 R23 2.80205 0.00001 -0.00007 0.00001 -0.00006 2.80199 R24 2.78271 0.00002 0.00007 0.00002 0.00009 2.78280 R25 2.98933 -0.00001 -0.00022 -0.00004 -0.00026 2.98907 R26 2.54348 -0.00003 0.00001 -0.00003 -0.00002 2.54346 R27 2.04469 0.00001 -0.00001 0.00002 0.00001 2.04470 R28 2.74392 -0.00001 0.00004 -0.00007 -0.00003 2.74389 R29 2.54511 0.00000 -0.00001 0.00003 0.00002 2.54514 R30 2.05634 -0.00000 -0.00003 0.00001 -0.00002 2.05632 R31 2.51845 0.00002 -0.00009 0.00008 -0.00001 2.51844 R32 2.79109 -0.00000 0.00004 -0.00002 0.00002 2.79111 R33 2.05071 0.00001 -0.00002 0.00004 0.00001 2.05072 R34 2.58375 -0.00000 -0.00001 -0.00001 -0.00002 2.58373 R35 2.04097 0.00001 -0.00004 0.00004 0.00001 2.04097 R36 2.78885 0.00000 0.00000 0.00000 0.00001 2.78885 R37 2.64587 -0.00001 0.00002 -0.00002 -0.00001 2.64586 R38 2.64504 -0.00005 0.00002 -0.00007 -0.00006 2.64499 R39 2.61815 0.00003 0.00002 0.00003 0.00005 2.61821 R40 2.04939 0.00001 -0.00004 0.00004 -0.00000 2.04939 R41 2.64450 -0.00003 0.00000 -0.00004 -0.00004 2.64446 R42 2.04851 0.00000 -0.00003 0.00002 -0.00001 2.04850 R43 2.64342 -0.00002 0.00002 -0.00003 -0.00001 2.64340 R44 2.71305 0.00004 -0.00003 0.00008 0.00005 2.71309 R45 2.61919 0.00004 -0.00001 0.00006 0.00005 2.61924 R46 2.04871 -0.00000 -0.00003 0.00001 -0.00002 2.04869 R47 2.04728 0.00002 -0.00002 0.00004 0.00001 2.04729 A1 1.55304 -0.00002 -0.00001 -0.00001 -0.00002 1.55302 A2 1.86577 0.00003 0.00005 0.00011 0.00015 1.86593 A3 1.79371 -0.00005 -0.00000 -0.00012 -0.00012 1.79359 A4 1.79279 -0.00003 0.00005 -0.00015 -0.00009 1.79269 A5 1.90878 0.00003 -0.00002 0.00012 0.00010 1.90887 A6 2.09526 0.00000 -0.00008 0.00002 -0.00007 2.09520 A7 2.27894 -0.00004 0.00011 -0.00015 -0.00004 2.27890 A8 1.95042 -0.00000 -0.00002 0.00001 -0.00001 1.95041 A9 2.00183 0.00004 -0.00004 0.00015 0.00011 2.00194 A10 2.15774 -0.00003 0.00003 -0.00011 -0.00008 2.15766 A11 2.12362 -0.00001 0.00001 -0.00004 -0.00003 2.12358 A12 1.92763 0.00001 0.00002 -0.00001 0.00001 1.92764 A13 2.21145 -0.00001 0.00008 -0.00008 0.00000 2.21145 A14 2.14408 0.00000 -0.00010 0.00009 -0.00001 2.14407 A15 1.92735 0.00001 0.00002 -0.00000 0.00001 1.92737 A16 1.88729 -0.00000 0.00011 -0.00007 0.00004 1.88734 A17 1.90466 -0.00001 -0.00005 -0.00004 -0.00010 1.90456 A18 1.95847 -0.00001 0.00006 -0.00004 0.00002 1.95849 A19 1.87737 0.00001 -0.00012 0.00012 0.00000 1.87738 A20 1.90820 0.00000 -0.00002 0.00003 0.00002 1.90822 A21 1.97401 -0.00000 -0.00011 0.00007 -0.00004 1.97397 A22 2.01196 0.00000 -0.00006 0.00000 -0.00006 2.01191 A23 2.00502 0.00000 -0.00004 -0.00004 -0.00008 2.00494 A24 2.11702 0.00001 0.00015 0.00002 0.00017 2.11719 A25 2.10784 0.00000 0.00019 -0.00006 0.00013 2.10797 A26 2.03257 0.00001 -0.00010 -0.00007 -0.00017 2.03240 A27 2.16568 -0.00001 -0.00022 0.00003 -0.00018 2.16549 A28 1.94492 -0.00001 0.00001 0.00002 0.00003 1.94495 A29 2.07584 0.00001 0.00019 0.00006 0.00025 2.07610 A30 2.09331 -0.00000 0.00011 -0.00002 0.00009 2.09340 A31 2.10015 0.00000 0.00015 -0.00004 0.00011 2.10026 A32 2.08078 0.00000 -0.00007 0.00003 -0.00005 2.08074 A33 2.10212 -0.00000 -0.00007 0.00001 -0.00006 2.10206 A34 2.11116 -0.00003 -0.00000 -0.00009 -0.00009 2.11106 A35 2.07629 0.00001 0.00011 -0.00000 0.00011 2.07640 A36 2.07960 0.00002 -0.00013 0.00010 -0.00003 2.07957 A37 2.02411 -0.00001 -0.00009 0.00004 -0.00005 2.02406 A38 2.06741 0.00002 0.00004 0.00005 0.00009 2.06750 A39 2.17376 -0.00001 0.00003 -0.00010 -0.00007 2.17368 A40 2.14611 0.00000 0.00013 -0.00005 0.00008 2.14619 A41 2.06554 0.00002 -0.00008 0.00006 -0.00002 2.06552 A42 2.12342 -0.00001 0.00007 -0.00008 -0.00000 2.12341 A43 2.08698 -0.00001 0.00002 0.00002 0.00004 2.08702 A44 2.19223 0.00000 0.00001 0.00002 0.00003 2.19225 A45 2.03031 -0.00001 -0.00009 -0.00003 -0.00012 2.03019 A46 2.13658 -0.00001 0.00001 -0.00000 0.00001 2.13659 A47 1.93160 -0.00001 -0.00002 -0.00007 -0.00009 1.93152 A48 1.94203 0.00001 0.00003 0.00000 0.00004 1.94207 A49 1.99243 0.00001 -0.00000 0.00001 0.00001 1.99244 A50 2.19623 0.00001 -0.00004 0.00003 -0.00001 2.19623 A51 2.09444 -0.00002 0.00004 -0.00004 -0.00000 2.09444 A52 1.93254 0.00002 0.00002 0.00001 0.00003 1.93257 A53 2.10350 -0.00002 0.00001 -0.00008 -0.00007 2.10344 A54 2.24707 0.00001 -0.00004 0.00007 0.00003 2.24711 A55 1.99629 -0.00001 0.00001 -0.00002 -0.00001 1.99628 A56 2.07710 -0.00000 0.00001 -0.00000 0.00000 2.07711 A57 2.20975 0.00001 -0.00002 0.00002 0.00000 2.20975 A58 2.11972 0.00001 -0.00001 0.00001 -0.00001 2.11971 A59 2.08715 -0.00000 0.00001 -0.00001 0.00000 2.08715 A60 2.07632 -0.00000 0.00001 -0.00000 0.00000 2.07632 A61 2.10803 0.00000 -0.00001 -0.00000 -0.00001 2.10802 A62 2.10114 -0.00000 0.00002 -0.00001 0.00001 2.10115 A63 2.07394 0.00000 -0.00001 0.00001 0.00000 2.07394 A64 2.08959 0.00000 -0.00003 0.00001 -0.00001 2.08957 A65 2.10047 0.00000 -0.00001 0.00001 -0.00001 2.10046 A66 2.09311 -0.00000 0.00004 -0.00002 0.00002 2.09313 A67 2.09481 -0.00000 0.00005 -0.00002 0.00004 2.09485 A68 2.09310 -0.00000 -0.00002 0.00001 -0.00001 2.09309 A69 2.09527 0.00001 -0.00003 0.00000 -0.00003 2.09524 A70 2.09036 -0.00000 -0.00004 0.00000 -0.00004 2.09032 A71 2.09275 -0.00000 0.00004 -0.00000 0.00004 2.09279 A72 2.10007 0.00000 0.00000 0.00000 0.00001 2.10008 A73 2.10723 0.00001 0.00002 0.00001 0.00003 2.10726 A74 2.07761 -0.00001 0.00000 -0.00000 -0.00000 2.07761 A75 2.09834 -0.00000 -0.00002 -0.00000 -0.00002 2.09832 A76 3.14069 0.00002 -0.00004 0.00015 0.00011 3.14080 A77 3.14177 -0.00001 0.00006 -0.00042 -0.00036 3.14141 D1 0.00874 0.00000 0.00010 -0.00003 0.00008 0.00882 D2 3.13615 0.00000 0.00008 0.00001 0.00009 3.13624 D3 -0.00965 0.00000 -0.00011 0.00003 -0.00007 -0.00973 D4 3.12082 0.00000 -0.00009 0.00005 -0.00004 3.12078 D5 -0.84686 0.00001 0.00029 0.00031 0.00060 -0.84627 D6 1.69589 0.00002 0.00031 0.00045 0.00076 1.69666 D7 2.91980 0.00000 0.00017 0.00036 0.00053 2.92034 D8 -0.00831 -0.00000 -0.00001 -0.00004 -0.00005 -0.00836 D9 3.13386 0.00000 -0.00000 -0.00002 -0.00002 3.13384 D10 0.00757 0.00000 0.00002 0.00008 0.00010 0.00768 D11 -3.12811 -0.00000 -0.00013 0.00005 -0.00008 -3.12819 D12 -0.00041 0.00000 0.00002 0.00007 0.00009 -0.00032 D13 3.12184 -0.00001 0.00005 -0.00035 -0.00030 3.12154 D14 0.00552 0.00000 -0.00001 -0.00002 -0.00003 0.00549 D15 -3.13664 -0.00000 -0.00001 -0.00004 -0.00005 -3.13669 D16 -0.00479 -0.00000 -0.00002 -0.00010 -0.00013 -0.00491 D17 3.13117 0.00000 0.00012 -0.00008 0.00004 3.13122 D18 -3.12434 0.00001 -0.00005 0.00037 0.00032 -3.12402 D19 0.01162 0.00001 0.00009 0.00040 0.00049 0.01211 D20 -0.84654 -0.00000 -0.00099 0.00025 -0.00074 -0.84728 D21 -2.99549 0.00000 -0.00114 0.00034 -0.00080 -2.99629 D22 1.21363 0.00001 -0.00115 0.00037 -0.00079 1.21284 D23 2.27104 -0.00001 -0.00096 -0.00027 -0.00122 2.26981 D24 0.12208 -0.00001 -0.00111 -0.00017 -0.00128 0.12080 D25 -1.95199 -0.00000 -0.00112 -0.00015 -0.00127 -1.95326 D26 -0.00522 -0.00000 -0.00007 0.00001 -0.00006 -0.00528 D27 -3.13354 -0.00000 -0.00004 -0.00003 -0.00007 -3.13361 D28 -0.00254 0.00000 -0.00002 0.00002 -0.00000 -0.00255 D29 -3.13421 0.00000 0.00006 -0.00001 0.00005 -3.13416 D30 1.16606 0.00000 -0.00012 0.00008 -0.00005 1.16602 D31 -1.33638 -0.00001 -0.00006 -0.00007 -0.00013 -1.33652 D32 -2.64150 0.00000 -0.00010 0.00003 -0.00007 -2.64157 D33 -3.01015 -0.00000 0.00006 -0.00003 0.00003 -3.01013 D34 0.77059 -0.00001 0.00012 -0.00018 -0.00006 0.77053 D35 -0.53454 0.00000 0.00008 -0.00008 0.00001 -0.53453 D36 -0.91075 0.00000 -0.00000 0.00006 0.00006 -0.91069 D37 2.86999 -0.00001 0.00006 -0.00009 -0.00003 2.86996 D38 1.56487 0.00001 0.00002 0.00002 0.00004 1.56490 D39 -0.03688 -0.00001 -0.00037 -0.00017 -0.00054 -0.03742 D40 -2.58612 -0.00001 0.00021 -0.00013 0.00009 -2.58604 D41 2.45272 -0.00000 -0.00044 0.00000 -0.00044 2.45228 D42 -0.09652 0.00001 0.00013 0.00005 0.00018 -0.09634 D43 0.07544 0.00001 0.00012 0.00005 0.00018 0.07562 D44 2.66634 0.00000 0.00003 0.00003 0.00007 2.66641 D45 -2.38921 0.00001 0.00012 0.00006 0.00019 -2.38903 D46 0.20169 -0.00000 0.00003 0.00004 0.00008 0.20177 D47 -2.91436 0.00000 0.00097 0.00007 0.00104 -2.91332 D48 0.24472 0.00000 0.00080 -0.00002 0.00078 0.24550 D49 -0.29263 -0.00000 0.00039 0.00004 0.00043 -0.29221 D50 2.86645 -0.00001 0.00022 -0.00005 0.00017 2.86662 D51 2.25673 0.00000 0.00092 0.00012 0.00104 2.25776 D52 -0.86738 -0.00000 0.00075 0.00003 0.00078 -0.86660 D53 0.09171 -0.00000 -0.00130 -0.00006 -0.00136 0.09034 D54 3.10645 -0.00001 -0.00119 -0.00007 -0.00126 3.10519 D55 -2.48303 0.00000 -0.00072 0.00001 -0.00071 -2.48375 D56 0.53171 -0.00000 -0.00061 -0.00000 -0.00061 0.53111 D57 1.25747 -0.00001 -0.00129 -0.00010 -0.00139 1.25608 D58 -2.01097 -0.00001 -0.00117 -0.00011 -0.00128 -2.01225 D59 -0.21375 -0.00001 -0.00026 -0.00021 -0.00047 -0.21423 D60 -2.55844 -0.00000 -0.00030 -0.00013 -0.00043 -2.55887 D61 2.28483 -0.00000 0.00028 -0.00011 0.00017 2.28500 D62 -0.05986 0.00000 0.00024 -0.00003 0.00022 -0.05965 D63 3.13510 0.00000 -0.00017 0.00003 -0.00015 3.13495 D64 -0.20052 0.00000 -0.00031 0.00006 -0.00025 -0.20077 D65 -0.02420 0.00000 0.00000 0.00012 0.00012 -0.02408 D66 2.92337 0.00000 -0.00014 0.00016 0.00001 2.92339 D67 -2.82796 -0.00000 0.00023 -0.00018 0.00004 -2.82792 D68 0.50654 0.00000 0.00037 -0.00012 0.00025 0.50679 D69 0.50374 0.00000 0.00038 -0.00021 0.00016 0.50391 D70 -2.44494 0.00001 0.00053 -0.00015 0.00037 -2.44457 D71 -0.26883 0.00000 -0.00063 0.00028 -0.00035 -0.26918 D72 2.66666 0.00000 -0.00079 0.00024 -0.00055 2.66611 D73 2.75085 -0.00000 0.00086 -0.00016 0.00070 2.75155 D74 -0.25956 0.00000 0.00075 -0.00016 0.00059 -0.25897 D75 -0.08186 -0.00001 0.00039 -0.00009 0.00031 -0.08155 D76 3.04479 -0.00001 0.00037 -0.00004 0.00032 3.04512 D77 1.24654 0.00001 0.00049 0.00005 0.00055 1.24709 D78 -1.90999 0.00001 0.00047 0.00010 0.00056 -1.90943 D79 -2.69606 -0.00000 0.00051 -0.00006 0.00046 -2.69561 D80 0.43059 0.00000 0.00049 -0.00002 0.00047 0.43106 D81 0.00908 -0.00000 0.00010 -0.00004 0.00006 0.00914 D82 3.13986 -0.00000 0.00001 -0.00001 -0.00000 3.13986 D83 -3.12023 -0.00000 0.00008 -0.00005 0.00002 -3.12021 D84 0.01055 -0.00000 -0.00001 -0.00003 -0.00004 0.01052 D85 -2.95360 0.00000 0.00028 0.00012 0.00040 -2.95319 D86 0.18871 0.00000 0.00027 0.00013 0.00040 0.18911 D87 0.19926 0.00000 0.00037 0.00009 0.00046 0.19972 D88 -2.94163 0.00000 0.00036 0.00010 0.00046 -2.94116 D89 -3.13185 -0.00000 0.00000 -0.00000 0.00000 -3.13185 D90 0.02271 -0.00000 0.00001 -0.00001 0.00000 0.02271 D91 0.00904 -0.00000 0.00002 -0.00001 0.00000 0.00904 D92 -3.11959 -0.00000 0.00002 -0.00002 0.00000 -3.11959 D93 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D94 -0.00701 0.00000 0.00002 -0.00001 0.00001 -0.00700 D95 -0.00713 0.00000 -0.00001 0.00001 0.00000 -0.00713 D96 3.13527 0.00000 0.00000 0.00001 0.00001 3.13528 D97 -0.00475 -0.00000 -0.00001 0.00000 -0.00001 -0.00476 D98 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D99 3.12407 -0.00000 -0.00002 0.00001 -0.00001 3.12406 D100 -0.01120 0.00000 -0.00000 0.00001 0.00000 -0.01119 D101 -0.00155 0.00000 0.00001 0.00002 0.00002 -0.00153 D102 -3.13961 0.00000 0.00001 0.00004 0.00005 -3.13957 D103 3.13375 0.00000 -0.00001 0.00001 0.00000 3.13375 D104 -0.00431 0.00000 -0.00001 0.00004 0.00003 -0.00429 D105 0.00342 -0.00000 -0.00000 -0.00002 -0.00002 0.00340 D106 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13988 D107 3.14148 -0.00000 -0.00000 -0.00004 -0.00004 3.14144 D108 -0.00182 -0.00000 0.00001 -0.00003 -0.00003 -0.00184 D109 0.00098 0.00000 0.00000 0.00000 0.00001 0.00099 D110 -3.14143 0.00000 -0.00001 0.00001 -0.00000 -3.14144 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00001 -3.13891 D112 0.00187 -0.00000 -0.00002 -0.00000 -0.00002 0.00185 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.003300 0.000006 NO RMS Displacement 0.000663 0.000004 NO Predicted change in Energy=-1.272073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679375 5.265509 7.283878 2 9 0 -1.111567 8.029865 3.895170 3 9 0 3.896991 9.709349 3.960614 4 8 0 3.115305 5.645368 4.846910 5 1 0 3.304621 5.420208 3.914438 6 7 0 5.272771 7.432689 0.934147 7 7 0 4.406216 6.017221 2.457523 8 7 0 4.979246 7.079558 3.072679 9 7 0 2.051436 7.512540 8.466946 10 7 0 -0.488158 9.388658 15.399900 11 6 0 4.605933 6.279560 1.178049 12 6 0 5.484685 7.909770 2.148034 13 6 0 4.950160 7.183952 4.521237 14 6 0 3.545754 6.938810 5.041982 15 6 0 2.435349 8.035957 4.933570 16 6 0 1.072681 7.564537 4.587954 17 6 0 0.122862 8.443354 4.217709 18 6 0 0.363517 9.863592 4.400268 19 6 0 1.651145 10.255065 4.348226 20 6 0 2.672284 9.403906 4.442538 21 6 0 3.087512 7.561526 6.294276 22 6 0 2.308268 6.889580 7.353888 23 6 0 1.029007 5.482305 8.855992 24 6 0 1.326125 6.727933 9.335065 25 6 0 0.937905 7.282149 10.646594 26 6 0 0.400182 6.470212 11.652565 27 6 0 0.029757 7.007238 12.874851 28 6 0 0.199280 8.376046 13.111317 29 6 0 0.742394 9.196193 12.116778 30 6 0 1.107455 8.648781 10.896867 31 6 0 -0.180774 8.936660 14.377226 32 1 0 4.257789 5.614239 0.401630 33 1 0 5.983594 8.833264 2.400402 34 1 0 0.847015 6.508296 4.652533 35 1 0 -0.457993 10.488685 4.744453 36 1 0 3.723178 8.338814 6.705862 37 1 0 0.462629 4.693538 9.328792 38 1 0 0.277767 5.404867 11.490788 39 1 0 -0.384516 6.371853 13.649297 40 1 0 0.874357 10.256084 12.302594 41 1 0 1.528918 9.277079 10.121416 42 1 0 5.325086 8.165881 4.797213 43 1 0 5.599457 6.415306 4.948826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187905 0.000000 3 F 5.975752 5.283048 0.000000 4 O 2.853944 4.945511 4.232316 0.000000 5 H 3.744126 5.129658 4.330100 0.977774 0.000000 6 N 7.611061 7.062863 4.029324 4.812369 4.099492 7 N 5.594143 6.046775 4.018756 2.741149 1.921598 8 N 5.649258 6.219129 2.979178 2.946027 2.503272 9 N 2.566559 5.583310 5.342198 4.209847 5.164654 10 N 9.357797 11.601456 12.255189 11.762770 12.729870 11 C 6.846473 6.567810 4.473111 4.010576 3.149560 12 C 6.917325 6.824767 3.007441 4.245634 3.751104 13 C 4.691550 6.152403 2.793044 2.416609 2.487327 14 C 3.362946 4.918965 2.994764 1.377074 1.906739 15 C 3.710906 3.695798 2.425548 2.486920 2.938777 16 C 3.594664 2.338251 3.601458 2.814708 3.167543 17 C 4.682182 1.341201 3.989097 4.144797 4.399429 18 C 5.584716 2.406980 3.564060 5.056209 5.350681 19 C 5.789172 3.576221 2.343475 4.862279 5.128157 20 C 5.117168 4.062650 1.351093 3.806100 4.067996 21 C 2.869469 4.858736 3.273283 2.401521 3.208739 22 C 1.742990 4.995823 4.689291 2.912784 3.870606 23 C 1.715087 5.973431 7.075165 4.522385 5.440701 24 C 2.543784 6.101624 6.662050 4.951428 5.916737 25 C 3.990548 7.095149 7.703883 6.407531 7.374963 26 C 4.708829 8.055748 9.049077 7.373547 8.331679 27 C 6.083901 9.109504 10.085660 8.707648 9.671215 28 C 6.769429 9.315339 9.959224 9.179337 10.147054 29 C 6.299614 8.508369 8.760013 8.431491 9.386237 30 C 4.982701 7.370949 7.551022 7.046555 8.000346 31 C 8.200798 10.562298 11.212985 10.607717 11.575117 32 H 7.357660 6.846170 5.437505 4.589853 3.644996 33 H 7.423174 7.295278 2.748763 4.937121 4.595449 34 H 3.026766 2.593225 4.475248 2.434659 2.787211 35 H 6.188585 2.682208 4.493068 6.019691 6.366761 36 H 3.735831 5.600911 3.073266 3.328643 4.060234 37 H 2.447304 6.567604 8.109904 5.294330 6.157937 38 H 4.436443 8.155629 9.398451 7.228456 8.158625 39 H 6.782492 9.920716 11.105889 9.500449 10.453843 40 H 7.123301 8.921028 8.889538 9.048082 9.982637 41 H 4.915989 6.877052 6.614387 6.597451 7.520315 42 H 5.280802 6.500975 2.263105 3.352401 3.521405 43 H 4.705480 6.982466 3.837404 2.602730 2.706742 6 7 8 9 10 6 N 0.000000 7 N 2.252808 0.000000 8 N 2.187277 1.354748 0.000000 9 N 8.193073 6.625265 6.152858 0.000000 10 N 15.693060 14.241721 13.681551 7.618084 0.000000 11 C 1.354204 1.321273 2.090211 7.821363 15.423272 12 C 1.321377 2.200141 1.341524 7.202335 14.610746 13 C 3.610147 2.432293 1.452606 4.907056 12.360476 14 C 4.483393 2.875613 2.439849 3.780547 11.382472 15 C 4.940676 3.753722 3.293786 3.592506 10.950833 16 C 5.568522 4.247985 4.218117 4.000906 11.075279 17 C 6.190702 5.227954 5.172572 4.758344 11.238698 18 C 6.482597 5.908659 5.551422 4.991432 11.042772 19 C 5.721706 5.396712 4.773585 4.964427 11.290118 20 C 4.791350 4.291438 3.549814 4.489831 11.404053 21 C 5.789900 4.341029 3.766913 2.407561 9.951695 22 C 7.091990 5.397851 5.049650 1.301130 8.877145 23 C 9.196149 7.254797 7.183475 2.306203 7.770721 24 C 9.308497 7.569191 7.258540 1.376704 6.866827 25 C 10.636980 8.982767 8.587063 2.458433 5.391192 26 C 11.813254 10.040036 9.744412 3.736476 4.832079 27 C 13.048013 11.342586 10.981132 4.875669 3.509311 28 C 13.225495 11.694687 11.193891 5.074082 2.595297 29 C 12.193667 10.808824 10.209152 4.227239 3.511437 30 C 10.866671 9.435543 8.869676 2.843705 4.834326 31 C 14.584905 13.101257 12.564530 6.476286 1.159590 32 H 2.149540 2.100266 3.130840 8.574431 16.177711 33 H 2.148670 3.228232 2.129825 7.349091 14.531999 34 H 5.853906 4.210360 4.460673 4.124183 11.206474 35 H 7.529887 6.991750 6.631783 5.386245 10.712120 36 H 6.044419 4.889246 4.045176 2.564930 9.717192 37 H 10.055371 8.032332 8.076625 3.348710 7.733466 38 H 11.853472 9.950827 9.786371 4.090453 5.633683 39 H 13.957267 12.179191 11.880052 5.838817 3.489479 40 H 12.512362 11.285718 10.589229 4.860530 3.493162 41 H 10.090794 8.811400 8.149758 2.474650 5.651853 42 H 3.932377 3.306843 2.067298 4.960905 12.153434 43 H 4.154448 2.790858 2.084663 5.115618 12.454912 11 12 13 14 15 11 C 0.000000 12 C 2.090612 0.000000 13 C 3.480420 2.538625 0.000000 14 C 4.060612 3.616234 1.517770 0.000000 15 C 4.679777 4.132019 2.687045 1.564764 0.000000 16 C 5.075676 5.053530 3.896683 2.591094 1.482751 17 C 5.832621 5.772123 4.998103 3.828743 2.454796 18 C 6.420754 5.925904 5.313417 4.369529 2.813743 19 C 5.880939 5.003727 4.510562 3.881802 2.425292 20 C 4.915021 3.925148 3.181684 2.683092 1.472595 21 C 5.488608 4.801982 2.599171 1.471734 1.581747 22 C 6.617581 6.183148 3.884606 2.622729 2.681094 23 C 8.507692 8.410847 6.087787 4.796050 4.887160 24 C 8.803129 8.387119 6.042725 4.837539 4.723818 25 C 10.203576 9.658810 7.323103 6.191157 5.953923 26 C 11.288941 10.874769 8.489262 7.335804 7.192938 27 C 12.581180 12.067949 9.696622 8.586080 8.361165 28 C 12.892507 12.179757 9.888449 8.853175 8.484763 29 C 11.962002 11.113958 8.913286 7.937717 7.470657 30 C 10.597547 9.810625 7.586882 6.568789 6.140014 31 C 14.289542 13.516843 11.248955 10.248180 9.840630 32 H 1.080130 3.134431 4.462570 4.877945 5.452017 33 H 3.148571 1.079556 2.878568 4.063245 4.432007 34 H 5.123849 5.453863 4.160474 2.760472 2.221606 35 H 7.488613 6.979084 6.341862 5.359117 3.797771 36 H 5.964604 4.905179 2.758946 2.181740 2.211616 37 H 9.279927 9.334263 7.032260 5.737913 5.863562 38 H 11.218320 10.985153 8.577357 7.390523 7.387483 39 H 13.432987 13.003528 10.603762 9.479153 9.310466 40 H 12.389226 11.396289 9.305896 8.417670 7.852909 41 H 9.921540 9.005134 6.888257 5.944391 5.410706 42 H 4.144121 2.666310 1.086701 2.175233 2.895868 43 H 3.901830 3.176638 1.093268 2.121421 3.555042 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413254 1.452005 0.000000 19 C 2.762431 2.373811 1.346828 0.000000 20 C 2.441956 2.733635 2.354464 1.332700 0.000000 21 C 2.640281 3.725440 4.038184 3.620140 2.644941 22 C 3.103648 4.126237 4.620679 4.559857 3.863975 23 C 4.749079 5.576969 6.284269 6.594410 6.128450 24 C 4.826924 5.529723 5.925469 6.116768 5.736706 25 C 6.066714 6.583559 6.783093 7.001169 6.782347 26 C 7.180427 7.697225 8.007008 8.321261 8.108853 27 C 8.370839 8.775945 8.949230 9.267179 9.155921 28 C 8.606340 8.894191 8.838673 9.079118 9.073036 29 C 7.710680 7.959013 7.754579 7.892873 7.915907 30 C 6.401498 6.754464 6.650941 6.764647 6.684106 31 C 9.964121 10.176017 10.034697 10.279832 10.346801 32 H 5.610159 6.297934 7.015088 6.626272 5.762320 33 H 5.523777 6.148399 6.053619 4.958392 3.932013 34 H 1.082008 2.111379 3.399327 3.844152 3.429324 35 H 3.304254 2.190486 1.088156 2.158712 3.326640 36 H 3.479967 4.377683 4.350636 3.677470 2.713197 37 H 5.575872 6.348207 7.143503 7.559708 7.137620 38 H 7.276344 7.883786 8.376339 8.742241 8.450081 39 H 9.254937 9.669716 9.914450 10.282663 10.163749 40 H 8.173092 8.319622 7.928542 7.992207 8.107974 41 H 5.810349 6.125835 5.868023 5.856715 5.794224 42 H 4.299808 5.241751 5.258988 4.250190 2.948874 43 H 4.684299 5.885627 6.293382 5.540183 4.213834 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888829 2.423478 0.000000 24 C 3.611614 2.217159 1.367252 0.000000 25 C 4.862256 3.588024 2.540471 1.475798 0.000000 26 C 6.092944 4.721788 3.031864 2.508904 1.400131 27 C 7.277436 5.973817 4.413066 3.780036 2.421868 28 C 7.448314 6.309152 5.212482 4.271550 2.795897 29 C 6.486390 5.518835 4.950539 3.764436 2.421410 30 C 5.127046 4.133938 3.768009 2.485296 1.399666 31 C 8.826481 7.727428 6.624210 5.707242 4.231603 32 H 6.315437 7.332190 9.050893 9.467905 10.897836 33 H 5.016658 6.467067 8.800653 8.614754 9.791047 34 H 2.970596 3.094827 4.330687 4.712100 6.044491 35 H 4.851888 5.235924 6.646786 6.196777 6.860442 36 H 1.085197 2.126544 4.476747 3.905574 4.940005 37 H 4.931902 3.482704 1.080036 2.210074 2.943365 38 H 6.288846 4.841617 2.740896 2.738011 2.161628 39 H 8.219893 6.866680 5.075935 4.654641 3.404947 40 H 6.946841 6.154604 5.889988 4.632297 3.404507 41 H 4.474298 3.737211 4.031317 2.675372 2.145892 42 H 2.759199 4.155325 6.490883 6.217032 7.365025 43 H 3.071469 4.103801 6.084854 6.131736 7.412559 26 27 28 29 30 26 C 0.000000 27 C 1.385495 0.000000 28 C 2.408427 1.399389 0.000000 29 C 2.786319 2.423644 1.398828 0.000000 30 C 2.411944 2.787206 2.408932 1.386042 0.000000 31 C 3.720840 2.454409 1.435707 2.455447 3.722271 32 H 11.924653 13.243789 13.624801 12.744924 11.370270 33 H 11.061692 12.185920 12.181586 11.045807 9.797994 34 H 7.014382 8.277885 8.686718 7.934147 6.606150 35 H 8.037823 8.857864 8.654459 7.580412 6.609696 36 H 6.245306 7.312379 7.310889 6.236841 4.950011 37 H 2.925815 4.256187 5.285614 5.303304 4.303325 38 H 1.084490 2.131838 3.385288 3.870645 3.400603 39 H 2.147641 1.084021 2.155697 3.405207 3.871207 40 H 3.870427 3.405265 2.155065 1.084118 2.147983 41 H 3.390717 3.870539 3.394010 2.146307 1.083381 42 H 8.609636 9.727857 9.769462 8.697048 7.431513 43 H 8.483843 9.705350 9.981616 9.094170 7.781111 31 32 33 34 35 31 C 0.000000 32 H 15.035178 0.000000 33 H 13.470502 4.163605 0.000000 34 H 10.075860 5.522942 6.071409 0.000000 35 H 9.760939 8.053504 7.051882 4.189868 0.000000 36 H 8.628330 6.888574 4.887837 3.979858 5.094238 37 H 6.626065 9.743980 9.778598 5.030755 7.446304 38 H 4.584249 11.783626 11.267009 6.950060 8.479362 39 H 2.673878 14.057939 13.158609 9.081687 9.810705 40 H 2.675496 13.214662 11.233082 8.518809 7.678200 41 H 4.599005 10.739523 8.924974 6.167644 5.858971 42 H 11.076337 5.193375 2.573662 4.777200 6.232351 43 H 11.342972 4.808198 3.533913 4.762577 7.302526 36 37 38 39 40 36 H 0.000000 37 H 5.549683 0.000000 38 H 6.585926 2.283504 0.000000 39 H 8.303817 4.711811 2.456184 0.000000 40 H 6.566210 6.320992 4.954721 4.299491 0.000000 41 H 4.166668 4.772219 4.293551 4.954544 2.478798 42 H 2.497790 7.499058 8.826244 10.685386 8.972663 43 H 3.210526 6.966749 8.493447 10.559735 9.547568 41 42 43 41 H 0.000000 42 H 6.632706 0.000000 43 H 7.177375 1.778420 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242457 0.0642025 0.0618383 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3250676312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2909711551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000016 0.000332 -0.000233 Rot= 1.000000 -0.000008 0.000010 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2071 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534063 A.U. after 7 cycles NFock= 7 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 -0.000001801 0.000010970 -0.000010466 2 9 -0.000041878 -0.000020715 -0.000006398 3 9 -0.000032642 -0.000001752 0.000009141 4 8 -0.000009728 0.000054414 0.000031621 5 1 0.000015349 -0.000020668 -0.000030538 6 7 -0.000016209 -0.000017910 -0.000024732 7 7 0.000014291 0.000018908 0.000022459 8 7 0.000012527 -0.000039600 -0.000015174 9 7 -0.000012643 -0.000007614 0.000014345 10 7 0.000014263 -0.000003120 -0.000013272 11 6 0.000011282 0.000028401 -0.000009455 12 6 -0.000015480 -0.000003248 0.000043893 13 6 -0.000039281 0.000018870 0.000011312 14 6 0.000040362 -0.000064937 -0.000022253 15 6 -0.000035016 0.000040643 0.000032129 16 6 -0.000017187 -0.000013785 -0.000008597 17 6 0.000069811 0.000040759 0.000018384 18 6 -0.000011543 -0.000035701 -0.000015610 19 6 -0.000015813 0.000021860 0.000014262 20 6 0.000052767 -0.000008572 -0.000023232 21 6 -0.000014042 -0.000004692 -0.000003734 22 6 0.000003651 -0.000031188 0.000004666 23 6 0.000014404 0.000017962 0.000002614 24 6 0.000009524 0.000015073 -0.000012219 25 6 0.000000307 0.000016887 0.000007354 26 6 0.000006672 0.000015392 -0.000008442 27 6 0.000006828 0.000021164 -0.000002955 28 6 0.000014180 -0.000005410 -0.000017667 29 6 -0.000009831 -0.000015968 0.000019609 30 6 -0.000004096 -0.000032928 -0.000013929 31 6 -0.000031690 0.000004767 0.000032114 32 1 0.000000846 -0.000001617 -0.000011067 33 1 0.000007357 0.000008950 -0.000008331 34 1 -0.000001802 -0.000005995 -0.000002483 35 1 -0.000000313 0.000009499 -0.000001522 36 1 0.000004605 0.000013358 0.000001885 37 1 -0.000002324 -0.000013469 -0.000001082 38 1 0.000000937 -0.000013054 -0.000003700 39 1 -0.000002856 -0.000003192 0.000008621 40 1 -0.000001395 0.000005546 0.000002739 41 1 0.000003737 0.000003891 -0.000008901 42 1 -0.000000984 0.000007968 -0.000001766 43 1 0.000014854 -0.000010148 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069811 RMS 0.000020256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045685 RMS 0.000009212 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.46D-07 DEPred=-1.27D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.02D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00595 0.01058 0.01086 0.01133 Eigenvalues --- 0.01459 0.01475 0.01646 0.01690 0.01788 Eigenvalues --- 0.01812 0.01864 0.01903 0.02017 0.02088 Eigenvalues --- 0.02102 0.02112 0.02154 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02276 Eigenvalues --- 0.02381 0.02403 0.02483 0.02514 0.02527 Eigenvalues --- 0.02587 0.02666 0.02712 0.02895 0.03263 Eigenvalues --- 0.04411 0.04558 0.05298 0.05704 0.06516 Eigenvalues --- 0.07751 0.08981 0.09203 0.11036 0.12554 Eigenvalues --- 0.13040 0.15621 0.15854 0.15988 0.15992 Eigenvalues --- 0.16000 0.16001 0.16006 0.16082 0.16226 Eigenvalues --- 0.16631 0.17630 0.17783 0.20311 0.20860 Eigenvalues --- 0.22008 0.22584 0.22881 0.23193 0.23427 Eigenvalues --- 0.23878 0.24022 0.24303 0.24618 0.24797 Eigenvalues --- 0.24973 0.25000 0.25225 0.25868 0.26630 Eigenvalues --- 0.26942 0.30201 0.30377 0.30763 0.32137 Eigenvalues --- 0.32756 0.33339 0.34000 0.34530 0.34952 Eigenvalues --- 0.35011 0.35080 0.35211 0.35308 0.35377 Eigenvalues --- 0.35397 0.35431 0.35605 0.35693 0.35786 Eigenvalues --- 0.35956 0.35992 0.36235 0.37555 0.40314 Eigenvalues --- 0.41957 0.42540 0.44891 0.45796 0.46378 Eigenvalues --- 0.46872 0.47892 0.48202 0.48796 0.49481 Eigenvalues --- 0.50681 0.51215 0.52036 0.52609 0.54322 Eigenvalues --- 0.54652 0.56218 0.57898 0.58526 0.60706 Eigenvalues --- 0.63755 0.64913 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.36661580D-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: 1.22753 0.22274 -0.51130 0.06103 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043190 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29377 -0.00002 0.00003 -0.00006 -0.00003 3.29374 R2 3.24104 0.00000 -0.00002 0.00001 -0.00001 3.24104 R3 2.53450 0.00005 0.00003 0.00008 0.00011 2.53461 R4 2.55320 -0.00003 -0.00002 -0.00005 -0.00007 2.55312 R5 1.84772 0.00004 -0.00010 0.00008 -0.00003 1.84770 R6 2.60229 -0.00003 0.00004 -0.00008 -0.00004 2.60225 R7 2.55907 -0.00002 0.00005 -0.00005 -0.00000 2.55907 R8 2.49704 0.00002 0.00004 0.00002 0.00007 2.49711 R9 2.56010 -0.00002 -0.00002 -0.00004 -0.00006 2.56004 R10 2.49684 0.00002 -0.00001 0.00004 0.00002 2.49687 R11 2.53511 -0.00001 -0.00004 -0.00001 -0.00005 2.53507 R12 2.74503 0.00000 -0.00000 0.00001 0.00001 2.74504 R13 2.45878 0.00000 0.00001 0.00001 0.00002 2.45880 R14 2.60159 -0.00003 0.00001 -0.00005 -0.00004 2.60156 R15 2.19131 -0.00002 0.00001 -0.00001 -0.00000 2.19130 R16 2.04115 0.00001 -0.00000 0.00002 0.00001 2.04116 R17 2.04007 0.00001 -0.00001 0.00001 0.00001 2.04007 R18 2.86817 -0.00002 -0.00001 -0.00004 -0.00005 2.86812 R19 2.05357 0.00001 -0.00002 0.00001 -0.00000 2.05356 R20 2.06598 0.00002 -0.00001 0.00004 0.00002 2.06600 R21 2.95697 0.00003 0.00009 0.00018 0.00026 2.95724 R22 2.78117 0.00001 -0.00001 0.00001 0.00000 2.78117 R23 2.80199 0.00001 -0.00003 -0.00001 -0.00004 2.80196 R24 2.78280 0.00001 0.00007 -0.00004 0.00002 2.78282 R25 2.98907 0.00000 -0.00017 0.00003 -0.00013 2.98894 R26 2.54346 -0.00001 -0.00001 -0.00001 -0.00002 2.54344 R27 2.04470 0.00001 0.00000 0.00001 0.00001 2.04471 R28 2.74389 -0.00002 0.00002 -0.00008 -0.00007 2.74383 R29 2.54514 -0.00000 -0.00001 0.00004 0.00004 2.54517 R30 2.05632 0.00000 -0.00002 0.00002 -0.00000 2.05632 R31 2.51844 0.00002 -0.00004 0.00008 0.00004 2.51848 R32 2.79111 -0.00000 0.00002 -0.00001 0.00001 2.79112 R33 2.05072 0.00001 -0.00000 0.00002 0.00002 2.05075 R34 2.58373 0.00000 -0.00001 0.00001 -0.00000 2.58373 R35 2.04097 0.00001 -0.00001 0.00002 0.00002 2.04099 R36 2.78885 0.00000 0.00000 0.00001 0.00001 2.78887 R37 2.64586 -0.00001 0.00000 -0.00001 -0.00001 2.64585 R38 2.64499 -0.00002 -0.00002 -0.00003 -0.00005 2.64493 R39 2.61821 0.00001 0.00003 0.00000 0.00003 2.61824 R40 2.04939 0.00001 -0.00001 0.00003 0.00002 2.04940 R41 2.64446 -0.00001 -0.00002 -0.00002 -0.00003 2.64443 R42 2.04850 0.00001 -0.00001 0.00002 0.00001 2.04851 R43 2.64340 -0.00001 -0.00000 -0.00002 -0.00002 2.64338 R44 2.71309 0.00002 0.00001 0.00004 0.00005 2.71315 R45 2.61924 0.00002 0.00002 0.00002 0.00005 2.61929 R46 2.04869 0.00001 -0.00002 0.00002 -0.00000 2.04869 R47 2.04729 0.00001 0.00000 0.00002 0.00002 2.04731 A1 1.55302 -0.00001 -0.00001 -0.00001 -0.00003 1.55299 A2 1.86593 0.00002 0.00007 0.00008 0.00014 1.86607 A3 1.79359 -0.00001 -0.00005 -0.00002 -0.00007 1.79352 A4 1.79269 0.00000 -0.00002 -0.00001 -0.00003 1.79267 A5 1.90887 -0.00000 0.00003 0.00000 0.00003 1.90891 A6 2.09520 0.00002 -0.00004 0.00007 0.00002 2.09522 A7 2.27890 -0.00002 0.00001 -0.00007 -0.00006 2.27884 A8 1.95041 0.00000 -0.00001 0.00000 -0.00001 1.95040 A9 2.00194 0.00000 0.00003 0.00001 0.00004 2.00198 A10 2.15766 -0.00001 -0.00002 -0.00003 -0.00006 2.15761 A11 2.12358 0.00001 -0.00001 0.00002 0.00001 2.12359 A12 1.92764 0.00000 0.00001 0.00001 0.00002 1.92766 A13 2.21145 -0.00001 0.00002 -0.00007 -0.00005 2.21140 A14 2.14407 0.00001 -0.00004 0.00007 0.00003 2.14410 A15 1.92737 0.00001 0.00002 0.00002 0.00003 1.92740 A16 1.88734 -0.00000 0.00004 -0.00005 -0.00000 1.88733 A17 1.90456 -0.00001 -0.00005 -0.00001 -0.00007 1.90449 A18 1.95849 -0.00001 0.00001 -0.00004 -0.00003 1.95846 A19 1.87738 0.00001 -0.00002 0.00007 0.00005 1.87743 A20 1.90822 0.00000 0.00000 0.00001 0.00001 1.90823 A21 1.97397 0.00001 -0.00004 0.00008 0.00004 1.97401 A22 2.01191 -0.00000 -0.00003 -0.00003 -0.00005 2.01185 A23 2.00494 0.00000 -0.00005 0.00004 -0.00001 2.00493 A24 2.11719 -0.00000 0.00011 -0.00007 0.00004 2.11723 A25 2.10797 -0.00000 0.00009 -0.00006 0.00003 2.10800 A26 2.03240 -0.00000 -0.00007 -0.00005 -0.00013 2.03227 A27 2.16549 -0.00000 -0.00013 0.00001 -0.00012 2.16537 A28 1.94495 0.00000 0.00000 0.00003 0.00003 1.94498 A29 2.07610 0.00000 0.00015 0.00002 0.00016 2.07626 A30 2.09340 -0.00000 0.00006 0.00000 0.00006 2.09346 A31 2.10026 -0.00001 0.00008 -0.00008 0.00000 2.10026 A32 2.08074 0.00001 -0.00004 0.00005 0.00001 2.08075 A33 2.10206 0.00000 -0.00004 0.00003 -0.00001 2.10205 A34 2.11106 -0.00001 -0.00004 -0.00006 -0.00009 2.11097 A35 2.07640 -0.00000 0.00007 -0.00004 0.00003 2.07643 A36 2.07957 0.00002 -0.00005 0.00009 0.00005 2.07962 A37 2.02406 0.00000 -0.00007 0.00009 0.00002 2.02408 A38 2.06750 0.00001 0.00005 0.00001 0.00006 2.06756 A39 2.17368 -0.00001 -0.00001 -0.00008 -0.00009 2.17359 A40 2.14619 -0.00001 0.00009 -0.00013 -0.00003 2.14616 A41 2.06552 0.00001 -0.00002 0.00002 -0.00000 2.06552 A42 2.12341 -0.00001 0.00003 -0.00006 -0.00003 2.12339 A43 2.08702 -0.00000 -0.00000 0.00005 0.00005 2.08707 A44 2.19225 -0.00000 0.00001 0.00002 0.00004 2.19229 A45 2.03019 -0.00000 -0.00007 0.00000 -0.00007 2.03012 A46 2.13659 -0.00000 0.00001 0.00000 0.00002 2.13660 A47 1.93152 -0.00000 -0.00003 -0.00006 -0.00009 1.93142 A48 1.94207 0.00000 0.00002 -0.00001 0.00000 1.94208 A49 1.99244 0.00001 0.00000 0.00002 0.00002 1.99246 A50 2.19623 0.00001 -0.00001 0.00003 0.00002 2.19625 A51 2.09444 -0.00002 0.00001 -0.00005 -0.00004 2.09439 A52 1.93257 0.00001 0.00002 0.00001 0.00003 1.93260 A53 2.10344 -0.00001 -0.00003 -0.00005 -0.00008 2.10336 A54 2.24711 0.00000 0.00000 0.00004 0.00005 2.24716 A55 1.99628 -0.00001 -0.00000 -0.00001 -0.00002 1.99626 A56 2.07711 -0.00000 0.00000 -0.00001 -0.00000 2.07710 A57 2.20975 0.00001 -0.00000 0.00002 0.00002 2.20977 A58 2.11971 0.00001 -0.00000 0.00001 0.00001 2.11972 A59 2.08715 -0.00000 0.00000 -0.00001 -0.00000 2.08715 A60 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 0.00000 -0.00000 0.00000 -0.00000 2.10802 A62 2.10115 -0.00000 0.00001 -0.00001 -0.00000 2.10114 A63 2.07394 0.00000 -0.00000 0.00001 0.00001 2.07395 A64 2.08957 0.00000 -0.00001 0.00001 0.00000 2.08958 A65 2.10046 0.00000 -0.00001 0.00001 0.00000 2.10047 A66 2.09313 -0.00001 0.00002 -0.00002 -0.00000 2.09313 A67 2.09485 -0.00001 0.00003 -0.00002 0.00000 2.09485 A68 2.09309 0.00000 -0.00001 0.00001 0.00000 2.09310 A69 2.09524 0.00001 -0.00002 0.00001 -0.00001 2.09523 A70 2.09032 0.00001 -0.00003 0.00002 -0.00001 2.09030 A71 2.09279 -0.00000 0.00002 -0.00001 0.00001 2.09280 A72 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A73 2.10726 -0.00000 0.00002 -0.00001 0.00001 2.10727 A74 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 A75 2.09832 0.00000 -0.00001 0.00001 -0.00001 2.09831 A76 3.14080 0.00001 0.00001 0.00012 0.00014 3.14094 A77 3.14141 0.00002 0.00003 0.00064 0.00066 3.14207 D1 0.00882 -0.00000 -0.00000 -0.00005 -0.00005 0.00877 D2 3.13624 -0.00000 0.00003 0.00000 0.00003 3.13628 D3 -0.00973 0.00000 0.00000 0.00004 0.00004 -0.00968 D4 3.12078 0.00000 -0.00001 0.00001 0.00000 3.12078 D5 -0.84627 0.00001 0.00029 0.00019 0.00048 -0.84578 D6 1.69666 0.00001 0.00039 0.00015 0.00053 1.69719 D7 2.92034 0.00000 0.00026 0.00012 0.00038 2.92072 D8 -0.00836 0.00000 0.00008 -0.00020 -0.00012 -0.00847 D9 3.13384 0.00000 -0.00004 0.00010 0.00006 3.13390 D10 0.00768 -0.00000 0.00003 -0.00001 0.00002 0.00769 D11 -3.12819 0.00000 -0.00011 0.00012 0.00001 -3.12818 D12 -0.00032 -0.00000 0.00015 -0.00030 -0.00014 -0.00046 D13 3.12154 -0.00001 -0.00002 -0.00047 -0.00049 3.12106 D14 0.00549 0.00000 -0.00015 0.00031 0.00016 0.00566 D15 -3.13669 0.00000 -0.00003 0.00002 -0.00001 -3.13670 D16 -0.00491 0.00000 -0.00012 0.00020 0.00008 -0.00483 D17 3.13122 0.00000 0.00001 0.00008 0.00008 3.13130 D18 -3.12402 0.00001 0.00008 0.00039 0.00047 -3.12355 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-0.91084 D37 2.86996 -0.00001 -0.00006 -0.00011 -0.00016 2.86980 D38 1.56490 0.00001 -0.00004 -0.00001 -0.00005 1.56485 D39 -0.03742 -0.00000 -0.00031 0.00001 -0.00030 -0.03772 D40 -2.58604 -0.00000 0.00007 0.00003 0.00011 -2.58593 D41 2.45228 0.00000 -0.00026 0.00002 -0.00024 2.45203 D42 -0.09634 0.00001 0.00012 0.00004 0.00016 -0.09618 D43 0.07562 0.00001 0.00009 0.00009 0.00018 0.07580 D44 2.66641 0.00000 0.00002 0.00010 0.00012 2.66654 D45 -2.38903 0.00000 0.00011 -0.00005 0.00007 -2.38896 D46 0.20177 -0.00000 0.00004 -0.00003 0.00001 0.20178 D47 -2.91332 0.00000 0.00059 0.00004 0.00063 -2.91269 D48 0.24550 0.00000 0.00044 0.00004 0.00047 0.24597 D49 -0.29221 -0.00000 0.00022 0.00002 0.00023 -0.29197 D50 2.86662 -0.00000 0.00007 0.00001 0.00008 2.86669 D51 2.25776 0.00000 0.00056 0.00010 0.00066 2.25842 D52 -0.86660 0.00000 0.00041 0.00009 0.00050 -0.86610 D53 0.09034 0.00000 -0.00077 -0.00006 -0.00082 0.08952 D54 3.10519 -0.00000 -0.00072 0.00004 -0.00068 3.10451 D55 -2.48375 0.00000 -0.00038 -0.00001 -0.00040 -2.48414 D56 0.53111 0.00000 -0.00034 0.00009 -0.00025 0.53086 D57 1.25608 -0.00000 -0.00076 -0.00010 -0.00086 1.25522 D58 -2.01225 -0.00000 -0.00072 0.00000 -0.00072 -2.01297 D59 -0.21423 -0.00001 -0.00022 -0.00015 -0.00037 -0.21459 D60 -2.55887 -0.00000 -0.00022 -0.00005 -0.00027 -2.55915 D61 2.28500 -0.00000 0.00014 -0.00005 0.00009 2.28509 D62 -0.05965 0.00000 0.00014 0.00005 0.00018 -0.05946 D63 3.13495 0.00000 -0.00009 0.00006 -0.00003 3.13492 D64 -0.20077 0.00000 -0.00016 0.00005 -0.00011 -0.20088 D65 -0.02408 0.00000 0.00006 0.00007 0.00013 -0.02395 D66 2.92339 0.00000 -0.00001 0.00006 0.00005 2.92344 D67 -2.82792 -0.00000 0.00010 -0.00022 -0.00012 -2.82804 D68 0.50679 -0.00000 0.00024 -0.00028 -0.00004 0.50675 D69 0.50391 -0.00000 0.00018 -0.00020 -0.00002 0.50388 D70 -2.44457 0.00000 0.00032 -0.00027 0.00005 -2.44452 D71 -0.26918 0.00001 -0.00031 0.00033 0.00002 -0.26916 D72 2.66611 0.00001 -0.00045 0.00042 -0.00004 2.66607 D73 2.75155 -0.00000 0.00044 -0.00015 0.00029 2.75183 D74 -0.25897 -0.00000 0.00040 -0.00026 0.00013 -0.25884 D75 -0.08155 -0.00001 0.00014 -0.00007 0.00007 -0.08148 D76 3.04512 -0.00000 0.00018 -0.00002 0.00016 3.04528 D77 1.24709 0.00000 0.00026 0.00002 0.00028 1.24737 D78 -1.90943 0.00001 0.00029 0.00008 0.00037 -1.90906 D79 -2.69561 -0.00000 0.00024 -0.00009 0.00015 -2.69546 D80 0.43106 -0.00000 0.00027 -0.00004 0.00024 0.43130 D81 0.00914 -0.00000 -0.00000 -0.00002 -0.00003 0.00911 D82 3.13986 -0.00000 -0.00003 -0.00004 -0.00007 3.13979 D83 -3.12021 -0.00000 0.00001 0.00000 0.00002 -3.12019 D84 0.01052 0.00000 -0.00001 -0.00002 -0.00002 0.01049 D85 -2.95319 0.00000 0.00022 0.00008 0.00030 -2.95290 D86 0.18911 0.00000 0.00021 0.00008 0.00029 0.18940 D87 0.19972 0.00000 0.00024 0.00010 0.00034 0.20006 D88 -2.94116 0.00000 0.00023 0.00010 0.00033 -2.94083 D89 -3.13185 -0.00000 -0.00000 -0.00000 -0.00001 -3.13186 D90 0.02271 0.00000 -0.00000 0.00001 0.00000 0.02272 D91 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D92 -3.11959 0.00000 0.00000 0.00001 0.00001 -3.11958 D93 3.13377 0.00000 0.00001 0.00000 0.00001 3.13377 D94 -0.00700 -0.00000 0.00002 -0.00001 0.00001 -0.00700 D95 -0.00713 0.00000 0.00000 -0.00000 0.00000 -0.00713 D96 3.13528 -0.00000 0.00001 -0.00001 -0.00000 3.13528 D97 -0.00476 0.00000 -0.00001 0.00001 0.00000 -0.00476 D98 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D99 3.12406 -0.00000 -0.00001 0.00000 -0.00001 3.12405 D100 -0.01119 -0.00000 0.00000 -0.00001 -0.00001 -0.01120 D101 -0.00153 -0.00000 0.00001 -0.00002 -0.00001 -0.00153 D102 -3.13957 -0.00000 0.00002 -0.00002 -0.00001 -3.13957 D103 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13375 D104 -0.00429 -0.00000 0.00001 -0.00001 -0.00001 -0.00429 D105 0.00340 0.00000 -0.00001 0.00001 0.00001 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 -0.00000 -3.13988 D107 3.14144 0.00000 -0.00001 0.00002 0.00001 3.14144 D108 -0.00184 0.00000 -0.00001 0.00001 -0.00000 -0.00185 D109 0.00099 -0.00000 0.00000 -0.00001 -0.00000 0.00098 D110 -3.14144 -0.00000 -0.00001 0.00000 -0.00000 -3.14144 D111 -3.13891 0.00000 -0.00000 0.00001 0.00000 -3.13891 D112 0.00185 0.00000 -0.00001 0.00002 0.00001 0.00186 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002220 0.000006 NO RMS Displacement 0.000432 0.000004 NO Predicted change in Energy=-6.294451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679472 5.265264 7.284017 2 9 0 -1.111202 8.030030 3.894393 3 9 0 3.897526 9.709459 3.961788 4 8 0 3.115077 5.645360 4.846764 5 1 0 3.304643 5.420048 3.914394 6 7 0 5.271916 7.433142 0.934127 7 7 0 4.406567 6.016881 2.457511 8 7 0 4.979232 7.079359 3.072692 9 7 0 2.051506 7.512336 8.467041 10 7 0 -0.487817 9.388917 15.399939 11 6 0 4.605648 6.279683 1.178021 12 6 0 5.484003 7.910007 2.148109 13 6 0 4.950146 7.183707 4.521259 14 6 0 3.545762 6.938670 5.042026 15 6 0 2.435375 8.036067 4.933921 16 6 0 1.072777 7.564743 4.587983 17 6 0 0.123183 8.443585 4.217252 18 6 0 0.363826 9.863806 4.399675 19 6 0 1.651506 10.255236 4.348103 20 6 0 2.672566 9.404010 4.442957 21 6 0 3.087596 7.561287 6.294397 22 6 0 2.308372 6.889316 7.354015 23 6 0 1.029120 5.482122 8.856126 24 6 0 1.326199 6.727770 9.335168 25 6 0 0.937906 7.282063 10.646650 26 6 0 0.400503 6.470121 11.652780 27 6 0 0.030011 7.007230 12.875030 28 6 0 0.199145 8.376106 13.111272 29 6 0 0.741939 9.196261 12.116581 30 6 0 1.107068 8.648753 10.896706 31 6 0 -0.180989 8.936816 14.377146 32 1 0 4.257590 5.614379 0.401541 33 1 0 5.982595 8.833666 2.400515 34 1 0 0.846994 6.508522 4.652575 35 1 0 -0.457736 10.489037 4.743485 36 1 0 3.723388 8.338479 6.706004 37 1 0 0.462737 4.693326 9.328892 38 1 0 0.278399 5.404706 11.491170 39 1 0 -0.384015 6.371841 13.649609 40 1 0 0.873604 10.256220 12.302220 41 1 0 1.528291 9.277066 10.121119 42 1 0 5.325132 8.165604 4.797264 43 1 0 5.599438 6.414992 4.948763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188578 0.000000 3 F 5.975603 5.283216 0.000000 4 O 2.854056 4.945209 4.232293 0.000000 5 H 3.744262 5.129531 4.330451 0.977760 0.000000 6 N 7.610943 7.061419 4.029553 4.812156 4.099354 7 N 5.594384 6.046749 4.019590 2.741260 1.921706 8 N 5.649302 6.218709 2.979598 2.945973 2.503203 9 N 2.566571 5.583890 5.341576 4.209892 5.164748 10 N 9.357877 11.602275 12.254194 11.762847 12.729982 11 C 6.846512 6.566944 4.473718 4.010466 3.149495 12 C 6.917129 6.823535 3.007385 4.245371 3.750903 13 C 4.691542 6.152167 2.792926 2.416598 2.487260 14 C 3.363012 4.918885 2.994648 1.377050 1.906806 15 C 3.711023 3.695790 2.425524 2.486980 2.939153 16 C 3.595036 2.338230 3.601546 2.814603 3.167755 17 C 4.682820 1.341257 3.989156 4.144608 4.399453 18 C 5.585422 2.407022 3.564071 5.056141 5.350784 19 C 5.789663 3.576304 2.343442 4.862269 5.128354 20 C 5.117331 4.062713 1.351055 3.806090 4.068274 21 C 2.869474 4.858975 3.272872 2.401494 3.208805 22 C 1.742974 4.996369 4.688903 2.912817 3.870697 23 C 1.715084 5.974245 7.074791 4.522483 5.440825 24 C 2.543806 6.102363 6.661486 4.951512 5.916855 25 C 3.990577 7.095863 7.703179 6.407616 7.375081 26 C 4.708879 8.056745 9.048416 7.373670 8.331825 27 C 6.083962 9.110452 10.084919 8.707777 9.671368 28 C 6.769462 9.315989 9.958358 9.179419 10.147166 29 C 6.299634 8.508737 8.759095 8.431543 9.386326 30 C 4.982687 7.371290 7.550154 7.046578 8.000410 31 C 8.200860 10.562939 11.212089 10.607824 11.575253 32 H 7.357788 6.845385 5.438261 4.589804 3.644997 33 H 7.422867 7.293796 2.748109 4.936810 4.595221 34 H 3.027077 2.593136 4.475369 2.434535 2.787423 35 H 6.189488 2.682292 4.493006 6.019706 6.366910 36 H 3.735818 5.601210 3.072561 3.328619 4.060256 37 H 2.447258 6.568459 8.109572 5.294407 6.158030 38 H 4.436507 8.156859 9.397902 7.228609 8.158795 39 H 6.782570 9.921826 11.105185 9.500605 10.454019 40 H 7.123302 8.921151 8.888524 9.048097 9.982693 41 H 4.915950 6.877074 6.613441 6.597424 7.520337 42 H 5.280790 6.500765 2.262646 3.352376 3.521352 43 H 4.705466 6.982315 3.837203 2.602841 2.706643 6 7 8 9 10 6 N 0.000000 7 N 2.252848 0.000000 8 N 2.187301 1.354715 0.000000 9 N 8.192808 6.625493 6.152890 0.000000 10 N 15.692651 14.241912 13.681510 7.618057 0.000000 11 C 1.354203 1.321284 2.090173 7.821310 15.423154 12 C 1.321413 2.200119 1.341500 7.202019 14.610298 13 C 3.610162 2.432286 1.452612 4.907068 12.360424 14 C 4.483185 2.875830 2.439858 3.780558 11.382435 15 C 4.940428 3.754373 3.294035 3.592296 10.950470 16 C 5.567833 4.248406 4.218068 4.000968 11.075263 17 C 6.189456 5.228093 5.172266 4.758819 11.239193 18 C 6.481320 5.908857 5.551216 4.992108 11.043398 19 C 5.720736 5.397069 4.773534 4.964791 11.290275 20 C 4.790911 4.292016 3.549977 4.489699 11.403671 21 C 5.789660 4.341263 3.766952 2.407543 9.951619 22 C 7.091777 5.398084 5.049687 1.301139 8.877138 23 C 9.195971 7.255025 7.183500 2.306172 7.770820 24 C 9.308261 7.569425 7.258573 1.376684 6.866863 25 C 10.636709 8.983000 8.587098 2.458419 5.391222 26 C 11.813027 10.040267 9.744427 3.736437 4.832151 27 C 13.047764 11.342828 10.981158 4.875648 3.509379 28 C 13.225167 11.694912 11.193922 5.074073 2.595322 29 C 12.193300 10.809052 10.209205 4.227258 3.511389 30 C 10.866308 9.435754 8.869715 2.843708 4.834316 31 C 14.584580 13.101504 12.564582 6.476304 1.159588 32 H 2.149514 2.100289 3.130812 8.574458 16.177700 33 H 2.148680 3.228218 2.129824 7.348613 14.531330 34 H 5.853351 4.210770 4.460637 4.124153 11.206437 35 H 7.528520 6.991946 6.631596 5.387199 10.713131 36 H 6.044183 4.889401 4.045181 2.564947 9.717107 37 H 10.055191 8.032525 8.076628 3.348699 7.733676 38 H 11.853309 9.951057 9.786372 4.090400 5.633782 39 H 13.957055 12.179439 11.880075 5.838792 3.489581 40 H 12.511933 11.285926 10.589279 4.860551 3.493071 41 H 10.090372 8.811593 8.149800 2.474672 5.651826 42 H 3.932323 3.306844 2.067299 4.960912 12.153336 43 H 4.154660 2.790657 2.084630 5.115688 12.454958 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480399 2.538573 0.000000 14 C 4.060561 3.615941 1.517741 0.000000 15 C 4.679930 4.131678 2.687170 1.564904 0.000000 16 C 5.075471 5.052832 3.896619 2.591095 1.482732 17 C 5.831971 5.771001 4.997928 3.828716 2.454775 18 C 6.420128 5.924786 5.313384 4.369639 2.813782 19 C 5.880595 5.002810 4.510577 3.881925 2.425355 20 C 4.915082 3.924608 3.181705 2.683143 1.472608 21 C 5.488560 4.801674 2.599169 1.471734 1.581677 22 C 6.617554 6.182871 3.884603 2.622758 2.681049 23 C 8.507699 8.410595 6.087768 4.796080 4.887114 24 C 8.803102 8.386825 6.042731 4.837562 4.723652 25 C 10.203530 9.658494 7.323125 6.191174 5.953672 26 C 11.288936 10.874466 8.489232 7.335821 7.192772 27 C 12.581168 12.067637 9.696616 8.586103 8.360951 28 C 12.892429 12.179405 9.888486 8.853180 8.484423 29 C 11.961888 11.113598 8.913378 7.937725 7.470234 30 C 10.597423 9.810262 7.586958 6.568781 6.139592 31 C 14.289477 13.516502 11.249020 10.248206 9.840286 32 H 1.080137 3.134406 4.462567 4.877965 5.452293 33 H 3.148540 1.079560 2.878519 4.062850 4.431374 34 H 5.123707 5.453290 4.160407 2.760443 2.221600 35 H 7.487927 6.977939 6.341907 5.359312 3.797818 36 H 5.964530 4.904871 2.758903 2.181706 2.211495 37 H 9.279921 9.334012 7.032224 5.737929 5.863530 38 H 11.218365 10.984882 8.577280 7.390546 7.387430 39 H 13.433009 13.003233 10.603734 9.479184 9.310308 40 H 12.389060 11.395897 9.306014 8.417659 7.852392 41 H 9.921362 9.004743 6.888373 5.944365 5.410167 42 H 4.144065 2.666194 1.086699 2.175186 2.895885 43 H 3.901848 3.176800 1.093280 2.121443 3.555192 16 17 18 19 20 16 C 0.000000 17 C 1.345932 0.000000 18 C 2.413247 1.451970 0.000000 19 C 2.762467 2.373810 1.346847 0.000000 20 C 2.441978 2.733626 2.354478 1.332722 0.000000 21 C 2.640332 3.725684 4.038624 3.620466 2.644940 22 C 3.103841 4.126752 4.621361 4.560307 3.864011 23 C 4.749343 5.577646 6.285040 6.594866 6.128473 24 C 4.827060 5.530310 5.926211 6.117161 5.736610 25 C 6.066757 6.584076 6.783779 7.001477 6.782147 26 C 7.180634 7.697957 8.007870 8.321684 8.108732 27 C 8.370981 8.776612 8.950034 9.267539 9.155736 28 C 8.606276 8.894600 8.839247 9.079296 9.072711 29 C 7.710453 7.959195 7.754949 7.892908 7.915491 30 C 6.401268 6.754644 6.651328 6.764717 6.683717 31 C 9.964046 10.176406 10.035241 10.279980 10.346457 32 H 5.610103 6.297410 7.014564 6.626053 5.762521 33 H 5.522817 6.146984 6.052140 4.957045 3.931050 34 H 1.082014 2.111368 3.399315 3.844192 3.429359 35 H 3.304261 2.190494 1.088156 2.158678 3.326619 36 H 3.480002 4.377946 4.351141 3.677819 2.713110 37 H 5.576145 6.348905 7.144286 7.560177 7.137664 38 H 7.276729 7.884717 8.377361 8.742796 8.450076 39 H 9.255178 9.670508 9.915360 10.283099 10.163620 40 H 8.172709 8.319585 7.928688 7.992066 8.107438 41 H 5.809917 6.125738 5.868149 5.856596 5.793705 42 H 4.299693 5.241561 5.258947 4.250157 2.948778 43 H 4.684309 5.885547 6.293444 5.540256 4.213863 21 22 23 24 25 21 C 0.000000 22 C 1.476999 0.000000 23 C 3.888793 2.423431 0.000000 24 C 3.611587 2.217144 1.367251 0.000000 25 C 4.862226 3.588018 2.540489 1.475804 0.000000 26 C 6.092896 4.721766 3.031926 2.508909 1.400125 27 C 7.277399 5.973813 4.413135 3.780056 2.421876 28 C 7.448280 6.309152 5.212511 4.271560 2.795901 29 C 6.486376 5.518854 4.950542 3.764448 2.421416 30 C 5.127019 4.133934 3.767970 2.485276 1.399638 31 C 8.826470 7.727454 6.624269 5.707280 4.231635 32 H 6.315464 7.332244 9.050995 9.467966 10.897877 33 H 5.016202 6.466651 8.800266 8.614304 9.790562 34 H 2.970554 3.094900 4.330878 4.712153 6.044466 35 H 4.852466 5.236814 6.647838 6.197831 6.861476 36 H 1.085210 2.126561 4.476704 3.905560 4.940001 37 H 4.931860 3.482654 1.080044 2.210105 2.943439 38 H 6.288790 4.841582 2.740991 2.738015 2.161628 39 H 8.219854 6.866675 5.076025 4.654666 3.404958 40 H 6.946825 6.154620 5.889972 4.632300 3.404506 41 H 4.474275 3.737211 4.031251 2.675345 2.145873 42 H 2.759198 4.155325 6.490852 6.217025 7.365033 43 H 3.071493 4.103819 6.084861 6.131798 7.412665 26 27 28 29 30 26 C 0.000000 27 C 1.385512 0.000000 28 C 2.408428 1.399371 0.000000 29 C 2.786311 2.423621 1.398817 0.000000 30 C 2.411913 2.787188 2.408935 1.386067 0.000000 31 C 3.720872 2.454420 1.435735 2.455455 3.722303 32 H 11.924755 13.243881 13.624807 12.744875 11.370211 33 H 11.061217 12.185425 12.181050 11.045266 9.797459 34 H 7.014535 8.277979 8.686607 7.933875 6.605861 35 H 8.039068 8.859057 8.655393 7.581098 6.610399 36 H 6.245232 7.312327 7.310893 6.236920 4.950088 37 H 2.925975 4.256348 5.285712 5.303356 4.303325 38 H 1.084498 2.131865 3.385296 3.870645 3.400577 39 H 2.147662 1.084025 2.155681 3.405186 3.871193 40 H 3.870419 3.405245 2.155061 1.084118 2.148005 41 H 3.390698 3.870532 3.394020 2.146333 1.083392 42 H 8.609573 9.727818 9.769482 8.697144 7.431600 43 H 8.483856 9.705409 9.981767 9.094414 7.781330 31 32 33 34 35 31 C 0.000000 32 H 15.035196 0.000000 33 H 13.469970 4.163575 0.000000 34 H 10.075745 5.522947 6.070624 0.000000 35 H 9.761834 8.052892 7.050364 4.189879 0.000000 36 H 8.628359 6.888567 4.887378 3.979819 5.094917 37 H 6.626195 9.744066 9.778223 5.030957 7.447381 38 H 4.584288 11.783794 11.266572 6.950402 8.480777 39 H 2.673879 14.058077 13.158131 9.081887 9.812022 40 H 2.675502 13.214546 11.232507 8.518393 7.678616 41 H 4.599040 10.739393 8.924414 6.167169 5.859362 42 H 11.076384 5.193340 2.573513 4.777089 6.232399 43 H 11.343162 4.808198 3.534170 4.762583 7.302693 36 37 38 39 40 36 H 0.000000 37 H 5.549641 0.000000 38 H 6.585802 2.283745 0.000000 39 H 8.303738 4.712006 2.456216 0.000000 40 H 6.566326 6.321019 4.954721 4.299472 0.000000 41 H 4.166822 4.772180 4.293535 4.954542 2.478822 42 H 2.497751 7.499016 8.826123 10.685315 8.972800 43 H 3.210492 6.966732 8.493363 10.559748 9.547873 41 42 43 41 H 0.000000 42 H 6.632857 0.000000 43 H 7.177672 1.778437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242297 0.0642035 0.0618384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3135867480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2794907327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000275 0.000303 -0.000186 Rot= 1.000000 -0.000007 0.000005 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1802 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2353 1838. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534069 A.U. after 7 cycles NFock= 7 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 0.000003050 0.000017254 -0.000007943 2 9 -0.000009348 -0.000002105 -0.000001201 3 9 -0.000005227 0.000005707 -0.000003553 4 8 -0.000010310 0.000042533 0.000045796 5 1 0.000017906 -0.000012591 -0.000040360 6 7 -0.000021863 -0.000017180 0.000023456 7 7 -0.000020440 0.000017528 0.000001269 8 7 0.000024537 -0.000020988 0.000015738 9 7 -0.000002904 -0.000007696 0.000000124 10 7 -0.000010227 -0.000002004 -0.000016715 11 6 0.000027353 0.000002690 -0.000027225 12 6 -0.000010455 0.000019274 -0.000000849 13 6 -0.000011675 0.000009909 0.000005960 14 6 0.000010084 -0.000052572 -0.000013718 15 6 -0.000013799 0.000033940 0.000002100 16 6 0.000000249 -0.000020933 -0.000002570 17 6 0.000016326 0.000022861 0.000010302 18 6 -0.000000354 -0.000026894 -0.000010684 19 6 -0.000009385 0.000012998 0.000015328 20 6 0.000007627 -0.000012516 -0.000007147 21 6 -0.000004153 0.000000674 -0.000001830 22 6 0.000003670 -0.000014182 0.000003257 23 6 0.000002463 0.000000022 0.000008592 24 6 0.000001984 0.000008013 -0.000006632 25 6 -0.000000481 -0.000002657 0.000002877 26 6 0.000001128 0.000009982 0.000006946 27 6 0.000005299 -0.000000462 -0.000017003 28 6 -0.000011038 0.000009139 -0.000002241 29 6 -0.000003961 -0.000018469 -0.000003570 30 6 -0.000000412 0.000001408 -0.000000113 31 6 0.000019311 -0.000002266 0.000026282 32 1 -0.000000273 -0.000001456 -0.000004906 33 1 0.000004283 0.000005528 -0.000006471 34 1 -0.000001491 -0.000001954 0.000000952 35 1 -0.000005392 0.000005055 -0.000004180 36 1 0.000001255 0.000005394 0.000003330 37 1 -0.000001126 -0.000005852 0.000002514 38 1 0.000001934 -0.000007904 -0.000002544 39 1 -0.000002185 -0.000002799 0.000005765 40 1 -0.000001705 0.000005600 0.000002069 41 1 0.000001403 0.000000663 -0.000002587 42 1 0.000002271 0.000001955 -0.000001444 43 1 0.000006072 -0.000004649 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052572 RMS 0.000013391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044816 RMS 0.000006215 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= -5.53D-08 DEPred=-6.29D-08 R= 8.79D-01 Trust test= 8.79D-01 RLast= 3.21D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00139 0.00532 0.01045 0.01081 0.01122 Eigenvalues --- 0.01457 0.01487 0.01592 0.01687 0.01788 Eigenvalues --- 0.01833 0.01871 0.01964 0.02072 0.02098 Eigenvalues --- 0.02103 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02273 0.02331 Eigenvalues --- 0.02383 0.02471 0.02511 0.02517 0.02532 Eigenvalues --- 0.02576 0.02677 0.02899 0.03124 0.03863 Eigenvalues --- 0.04418 0.04588 0.05234 0.05704 0.06530 Eigenvalues --- 0.07841 0.08847 0.09199 0.11097 0.12229 Eigenvalues --- 0.13085 0.15624 0.15854 0.15987 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16072 0.16094 Eigenvalues --- 0.16749 0.17545 0.17774 0.20338 0.20935 Eigenvalues --- 0.22024 0.22586 0.22863 0.23052 0.23394 Eigenvalues --- 0.23847 0.23979 0.24313 0.24647 0.24814 Eigenvalues --- 0.24976 0.25000 0.25262 0.25893 0.26533 Eigenvalues --- 0.26859 0.29941 0.30403 0.30869 0.32120 Eigenvalues --- 0.33230 0.33460 0.34076 0.34491 0.34959 Eigenvalues --- 0.35016 0.35054 0.35216 0.35297 0.35373 Eigenvalues --- 0.35397 0.35431 0.35580 0.35730 0.35748 Eigenvalues --- 0.35961 0.35971 0.36244 0.37288 0.40235 Eigenvalues --- 0.41951 0.42544 0.45787 0.46201 0.46403 Eigenvalues --- 0.47054 0.47518 0.47975 0.49095 0.49567 Eigenvalues --- 0.50363 0.51261 0.51906 0.52771 0.54232 Eigenvalues --- 0.55250 0.56267 0.57533 0.59179 0.60283 Eigenvalues --- 0.63864 0.65479 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.05559968D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03701 0.32253 -0.45897 0.09943 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023207 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29374 -0.00001 -0.00000 -0.00004 -0.00004 3.29370 R2 3.24104 0.00001 -0.00001 0.00002 0.00001 3.24105 R3 2.53461 0.00001 0.00004 0.00002 0.00006 2.53467 R4 2.55312 -0.00000 -0.00003 -0.00001 -0.00003 2.55309 R5 1.84770 0.00004 -0.00003 0.00008 0.00004 1.84774 R6 2.60225 -0.00003 -0.00000 -0.00006 -0.00006 2.60219 R7 2.55907 -0.00002 0.00002 -0.00005 -0.00003 2.55904 R8 2.49711 -0.00000 0.00002 0.00000 0.00003 2.49714 R9 2.56004 0.00001 -0.00003 0.00001 -0.00002 2.56002 R10 2.49687 0.00001 -0.00000 0.00002 0.00002 2.49689 R11 2.53507 0.00001 -0.00002 0.00001 -0.00001 2.53506 R12 2.74504 -0.00000 -0.00000 0.00001 0.00001 2.74505 R13 2.45880 -0.00000 0.00001 -0.00000 0.00000 2.45880 R14 2.60156 -0.00001 -0.00001 -0.00002 -0.00003 2.60153 R15 2.19130 -0.00001 0.00000 -0.00001 -0.00001 2.19130 R16 2.04116 0.00001 0.00000 0.00001 0.00001 2.04118 R17 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 R18 2.86812 -0.00001 -0.00002 -0.00001 -0.00003 2.86808 R19 2.05356 0.00000 -0.00001 0.00001 0.00000 2.05357 R20 2.06600 0.00001 0.00000 0.00002 0.00002 2.06602 R21 2.95724 0.00002 0.00009 0.00009 0.00018 2.95742 R22 2.78117 0.00000 -0.00001 0.00001 -0.00000 2.78117 R23 2.80196 0.00000 -0.00002 0.00000 -0.00001 2.80194 R24 2.78282 0.00000 0.00002 -0.00003 -0.00000 2.78282 R25 2.98894 0.00000 -0.00007 0.00003 -0.00004 2.98889 R26 2.54344 0.00000 -0.00001 0.00001 -0.00000 2.54344 R27 2.04471 0.00000 0.00001 -0.00000 0.00000 2.04471 R28 2.74383 -0.00002 -0.00002 -0.00004 -0.00006 2.74377 R29 2.54517 -0.00000 0.00001 0.00001 0.00002 2.54519 R30 2.05632 0.00001 -0.00000 0.00001 0.00001 2.05633 R31 2.51848 0.00001 0.00001 0.00003 0.00003 2.51851 R32 2.79112 -0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05075 0.00001 0.00001 0.00001 0.00002 2.05077 R34 2.58373 0.00000 -0.00000 0.00001 0.00000 2.58373 R35 2.04099 0.00001 0.00001 0.00001 0.00001 2.04100 R36 2.78887 -0.00000 0.00000 0.00000 0.00001 2.78887 R37 2.64585 -0.00000 -0.00000 -0.00000 -0.00001 2.64585 R38 2.64493 -0.00000 -0.00002 -0.00000 -0.00002 2.64491 R39 2.61824 -0.00001 0.00002 -0.00001 0.00001 2.61825 R40 2.04940 0.00001 0.00000 0.00001 0.00002 2.04942 R41 2.64443 0.00000 -0.00001 0.00000 -0.00001 2.64442 R42 2.04851 0.00001 -0.00000 0.00001 0.00001 2.04852 R43 2.64338 -0.00000 -0.00001 -0.00001 -0.00001 2.64337 R44 2.71315 0.00000 0.00002 0.00001 0.00003 2.71317 R45 2.61929 -0.00000 0.00002 0.00000 0.00002 2.61931 R46 2.04869 0.00001 -0.00000 0.00001 0.00001 2.04870 R47 2.04731 0.00000 0.00001 0.00001 0.00001 2.04733 A1 1.55299 0.00000 -0.00000 -0.00001 -0.00001 1.55298 A2 1.86607 -0.00000 0.00005 -0.00000 0.00005 1.86612 A3 1.79352 0.00002 -0.00004 0.00005 0.00001 1.79353 A4 1.79267 0.00001 -0.00004 0.00006 0.00002 1.79269 A5 1.90891 -0.00001 0.00004 -0.00004 -0.00001 1.90890 A6 2.09522 0.00001 -0.00001 0.00005 0.00003 2.09525 A7 2.27884 -0.00000 -0.00002 -0.00001 -0.00003 2.27881 A8 1.95040 0.00000 -0.00000 0.00000 -0.00000 1.95040 A9 2.00198 -0.00001 0.00004 -0.00006 -0.00002 2.00197 A10 2.15761 0.00000 -0.00003 0.00002 -0.00001 2.15760 A11 2.12359 0.00001 -0.00001 0.00004 0.00003 2.12362 A12 1.92766 -0.00001 0.00000 -0.00001 -0.00000 1.92766 A13 2.21140 -0.00000 -0.00001 -0.00004 -0.00004 2.21136 A14 2.14410 0.00001 0.00001 0.00004 0.00005 2.14415 A15 1.92740 -0.00000 0.00000 0.00000 0.00001 1.92741 A16 1.88733 -0.00000 0.00000 -0.00001 -0.00001 1.88732 A17 1.90449 0.00000 -0.00003 0.00001 -0.00002 1.90447 A18 1.95846 0.00000 0.00000 -0.00001 -0.00001 1.95845 A19 1.87743 0.00000 0.00001 0.00002 0.00003 1.87746 A20 1.90823 -0.00000 0.00001 -0.00000 0.00000 1.90823 A21 1.97401 0.00000 -0.00000 0.00004 0.00004 1.97405 A22 2.01185 -0.00000 -0.00002 -0.00001 -0.00003 2.01183 A23 2.00493 0.00000 -0.00002 0.00003 0.00001 2.00494 A24 2.11723 0.00000 0.00004 -0.00003 0.00001 2.11724 A25 2.10800 -0.00000 0.00003 -0.00004 -0.00001 2.10799 A26 2.03227 -0.00001 -0.00006 -0.00003 -0.00008 2.03219 A27 2.16537 0.00001 -0.00005 0.00002 -0.00003 2.16535 A28 1.94498 0.00000 0.00001 0.00002 0.00003 1.94501 A29 2.07626 -0.00000 0.00007 -0.00002 0.00006 2.07632 A30 2.09346 0.00000 0.00002 0.00001 0.00003 2.09350 A31 2.10026 -0.00001 0.00002 -0.00005 -0.00003 2.10023 A32 2.08075 0.00001 -0.00001 0.00003 0.00003 2.08077 A33 2.10205 0.00000 -0.00001 0.00002 0.00000 2.10206 A34 2.11097 -0.00000 -0.00003 -0.00001 -0.00005 2.11092 A35 2.07643 -0.00001 0.00003 -0.00004 -0.00001 2.07642 A36 2.07962 0.00001 0.00000 0.00005 0.00005 2.07967 A37 2.02408 0.00000 -0.00001 0.00004 0.00004 2.02411 A38 2.06756 0.00000 0.00003 -0.00000 0.00002 2.06758 A39 2.17359 -0.00000 -0.00003 -0.00003 -0.00006 2.17354 A40 2.14616 -0.00000 0.00001 -0.00006 -0.00005 2.14611 A41 2.06552 0.00001 -0.00000 0.00001 0.00001 2.06553 A42 2.12339 -0.00001 -0.00001 -0.00002 -0.00003 2.12335 A43 2.08707 -0.00000 0.00001 0.00002 0.00003 2.08710 A44 2.19229 -0.00001 0.00001 0.00000 0.00001 2.19230 A45 2.03012 0.00001 -0.00004 0.00001 -0.00003 2.03010 A46 2.13660 -0.00000 0.00000 0.00001 0.00001 2.13662 A47 1.93142 0.00000 -0.00003 -0.00001 -0.00004 1.93138 A48 1.94208 0.00000 0.00001 -0.00002 -0.00001 1.94207 A49 1.99246 0.00000 0.00000 0.00001 0.00002 1.99248 A50 2.19625 0.00000 0.00000 0.00001 0.00001 2.19626 A51 2.09439 -0.00000 -0.00000 -0.00002 -0.00003 2.09436 A52 1.93260 -0.00001 0.00001 -0.00000 0.00000 1.93261 A53 2.10336 0.00000 -0.00003 -0.00001 -0.00003 2.10333 A54 2.24716 0.00000 0.00002 0.00001 0.00003 2.24718 A55 1.99626 -0.00000 -0.00000 -0.00000 -0.00001 1.99625 A56 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A57 2.20977 -0.00000 0.00000 0.00001 0.00001 2.20978 A58 2.11972 -0.00000 -0.00000 0.00001 0.00000 2.11972 A59 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A60 2.07632 0.00000 0.00000 -0.00000 -0.00000 2.07631 A61 2.10802 0.00000 -0.00000 0.00000 0.00000 2.10802 A62 2.10114 -0.00000 0.00000 -0.00001 -0.00001 2.10113 A63 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 A64 2.08958 0.00000 -0.00000 0.00001 0.00001 2.08958 A65 2.10047 0.00000 -0.00000 0.00001 0.00001 2.10047 A66 2.09313 -0.00000 0.00000 -0.00002 -0.00001 2.09311 A67 2.09485 -0.00001 0.00001 -0.00002 -0.00001 2.09484 A68 2.09310 0.00000 -0.00000 0.00001 0.00001 2.09310 A69 2.09523 0.00000 -0.00001 0.00001 0.00000 2.09523 A70 2.09030 0.00001 -0.00001 0.00002 0.00001 2.09031 A71 2.09280 -0.00000 0.00001 -0.00002 -0.00001 2.09279 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10727 -0.00000 0.00001 -0.00001 -0.00000 2.10727 A74 2.07760 0.00000 -0.00000 -0.00000 -0.00000 2.07760 A75 2.09831 0.00000 -0.00001 0.00001 0.00000 2.09832 A76 3.14094 0.00000 0.00005 -0.00002 0.00003 3.14097 A77 3.14207 -0.00003 -0.00013 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-3.12330 D19 0.01258 0.00000 0.00018 0.00016 0.00033 0.01291 D20 -0.84769 0.00000 -0.00018 0.00009 -0.00009 -0.84778 D21 -2.99669 0.00000 -0.00019 0.00011 -0.00007 -2.99676 D22 1.21246 0.00000 -0.00018 0.00012 -0.00006 1.21240 D23 2.26897 -0.00001 -0.00035 -0.00021 -0.00057 2.26840 D24 0.11998 -0.00001 -0.00036 -0.00019 -0.00055 0.11942 D25 -1.95406 -0.00000 -0.00036 -0.00018 -0.00054 -1.95459 D26 -0.00524 0.00000 -0.00002 0.00012 0.00010 -0.00514 D27 -3.13365 0.00000 -0.00002 0.00003 0.00001 -3.13364 D28 -0.00255 0.00000 -0.00000 0.00001 0.00000 -0.00255 D29 -3.13413 -0.00000 0.00002 -0.00003 -0.00001 -3.13415 D30 1.16584 0.00000 -0.00001 -0.00010 -0.00011 1.16573 D31 -1.33671 -0.00000 -0.00004 -0.00009 -0.00013 -1.33684 D32 -2.64165 0.00000 -0.00001 -0.00004 -0.00006 -2.64171 D33 -3.01030 -0.00000 -0.00000 -0.00012 -0.00013 -3.01043 D34 0.77033 -0.00000 -0.00003 -0.00011 -0.00015 0.77018 D35 -0.53461 0.00000 -0.00000 -0.00007 -0.00007 -0.53468 D36 -0.91084 0.00000 0.00001 -0.00012 -0.00011 -0.91094 D37 2.86980 -0.00000 -0.00002 -0.00011 -0.00013 2.86967 D38 1.56485 0.00000 0.00001 -0.00006 -0.00005 1.56480 D39 -0.03772 0.00000 -0.00016 0.00005 -0.00011 -0.03782 D40 -2.58593 -0.00000 0.00002 0.00003 0.00005 -2.58588 D41 2.45203 0.00000 -0.00012 0.00006 -0.00006 2.45197 D42 -0.09618 0.00000 0.00006 0.00004 0.00009 -0.09609 D43 0.07580 0.00000 0.00006 0.00006 0.00012 0.07592 D44 2.66654 0.00000 0.00003 0.00004 0.00006 2.66660 D45 -2.38896 0.00000 0.00005 -0.00000 0.00005 -2.38890 D46 0.20178 0.00000 0.00002 -0.00002 -0.00000 0.20178 D47 -2.91269 -0.00000 0.00029 -0.00003 0.00026 -2.91244 D48 0.24597 -0.00000 0.00021 -0.00000 0.00021 0.24618 D49 -0.29197 0.00000 0.00012 -0.00001 0.00011 -0.29186 D50 2.86669 0.00000 0.00004 0.00002 0.00006 2.86675 D51 2.25842 0.00000 0.00030 0.00000 0.00030 2.25872 D52 -0.86610 0.00000 0.00022 0.00003 0.00025 -0.86585 D53 0.08952 0.00000 -0.00038 0.00004 -0.00034 0.08918 D54 3.10451 0.00000 -0.00035 0.00010 -0.00024 3.10427 D55 -2.48414 0.00000 -0.00020 0.00003 -0.00016 -2.48430 D56 0.53086 0.00000 -0.00016 0.00010 -0.00006 0.53079 D57 1.25522 0.00000 -0.00039 0.00003 -0.00036 1.25486 D58 -2.01297 -0.00000 -0.00036 0.00009 -0.00027 -2.01323 D59 -0.21459 -0.00000 -0.00015 -0.00004 -0.00019 -0.21478 D60 -2.55915 -0.00000 -0.00013 -0.00001 -0.00014 -2.55929 D61 2.28509 -0.00000 0.00004 -0.00002 0.00001 2.28511 D62 -0.05946 -0.00000 0.00006 0.00001 0.00007 -0.05940 D63 3.13492 -0.00000 -0.00004 0.00003 -0.00000 3.13492 D64 -0.20088 0.00000 -0.00006 0.00003 -0.00003 -0.20090 D65 -0.02395 -0.00000 0.00004 0.00000 0.00004 -0.02391 D66 2.92344 -0.00000 0.00002 0.00000 0.00002 2.92346 D67 -2.82804 -0.00000 -0.00001 -0.00012 -0.00013 -2.82817 D68 0.50675 -0.00000 0.00005 -0.00019 -0.00014 0.50660 D69 0.50388 -0.00000 0.00002 -0.00012 -0.00010 0.50378 D70 -2.44452 -0.00000 0.00008 -0.00019 -0.00012 -2.44463 D71 -0.26916 0.00001 -0.00006 0.00022 0.00016 -0.26900 D72 2.66607 0.00001 -0.00012 0.00030 0.00018 2.66626 D73 2.75183 -0.00000 0.00017 -0.00013 0.00004 2.75187 D74 -0.25884 -0.00000 0.00014 -0.00020 -0.00007 -0.25890 D75 -0.08148 -0.00000 0.00008 -0.00019 -0.00011 -0.08159 D76 3.04528 -0.00000 0.00008 -0.00009 -0.00001 3.04526 D77 1.24737 -0.00000 0.00016 -0.00015 0.00001 1.24737 D78 -1.90906 0.00000 0.00016 -0.00005 0.00011 -1.90895 D79 -2.69546 -0.00000 0.00012 -0.00018 -0.00006 -2.69552 D80 0.43130 -0.00000 0.00012 -0.00008 0.00004 0.43134 D81 0.00911 -0.00000 0.00002 -0.00013 -0.00011 0.00900 D82 3.13979 -0.00000 0.00000 -0.00009 -0.00008 3.13971 D83 -3.12019 -0.00000 0.00000 -0.00001 -0.00001 -3.12020 D84 0.01049 0.00000 -0.00001 0.00003 0.00001 0.01050 D85 -2.95290 0.00000 0.00012 0.00007 0.00019 -2.95270 D86 0.18940 0.00000 0.00012 0.00007 0.00019 0.18959 D87 0.20006 0.00000 0.00014 0.00003 0.00017 0.20023 D88 -2.94083 0.00000 0.00014 0.00003 0.00017 -2.94066 D89 -3.13186 0.00000 0.00000 0.00000 0.00000 -3.13185 D90 0.02272 0.00000 0.00000 0.00002 0.00002 0.02274 D91 0.00904 0.00000 -0.00000 0.00001 0.00001 0.00904 D92 -3.11958 0.00000 -0.00000 0.00002 0.00002 -3.11956 D93 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D94 -0.00700 -0.00000 0.00000 -0.00001 -0.00001 -0.00701 D95 -0.00713 -0.00000 0.00000 -0.00001 -0.00001 -0.00714 D96 3.13528 -0.00000 0.00000 -0.00002 -0.00001 3.13527 D97 -0.00476 -0.00000 -0.00000 -0.00001 -0.00001 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00001 -3.14000 D99 3.12405 -0.00000 -0.00000 -0.00002 -0.00002 3.12403 D100 -0.01120 -0.00000 0.00000 -0.00001 -0.00001 -0.01121 D101 -0.00153 0.00000 0.00001 0.00000 0.00001 -0.00152 D102 -3.13957 0.00000 0.00002 0.00001 0.00003 -3.13954 D103 3.13375 0.00000 0.00000 -0.00001 -0.00000 3.13374 D104 -0.00429 0.00000 0.00001 0.00000 0.00002 -0.00428 D105 0.00341 -0.00000 -0.00001 -0.00000 -0.00001 0.00340 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14144 -0.00000 -0.00001 -0.00001 -0.00003 3.14141 D108 -0.00185 -0.00000 -0.00001 -0.00001 -0.00002 -0.00187 D109 0.00098 0.00000 0.00000 0.00001 0.00001 0.00099 D110 -3.14144 0.00000 -0.00000 0.00001 0.00001 -3.14143 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00186 0.00000 -0.00000 0.00001 0.00001 0.00186 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001276 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-3.537747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679243 5.265251 7.283959 2 9 0 -1.111062 8.030160 3.893939 3 9 0 3.897718 9.709558 3.962303 4 8 0 3.114917 5.645373 4.846669 5 1 0 3.304723 5.419970 3.914346 6 7 0 5.271561 7.433320 0.934205 7 7 0 4.406725 6.016727 2.457547 8 7 0 4.979280 7.079223 3.072777 9 7 0 2.051478 7.512246 8.467057 10 7 0 -0.487967 9.389046 15.399866 11 6 0 4.605775 6.279592 1.178052 12 6 0 5.483628 7.910148 2.148221 13 6 0 4.950119 7.183582 4.521346 14 6 0 3.545718 6.938594 5.042041 15 6 0 2.435338 8.036144 4.934031 16 6 0 1.072781 7.564849 4.587921 17 6 0 0.123309 8.443725 4.216964 18 6 0 0.363931 9.863928 4.399307 19 6 0 1.651632 10.255370 4.348062 20 6 0 2.672648 9.404085 4.443123 21 6 0 3.087549 7.561186 6.294422 22 6 0 2.308309 6.889212 7.354027 23 6 0 1.029054 5.482072 8.856149 24 6 0 1.326169 6.727714 9.335189 25 6 0 0.937930 7.282022 10.646684 26 6 0 0.400729 6.470066 11.652905 27 6 0 0.030282 7.007193 12.875165 28 6 0 0.199263 8.376095 13.111330 29 6 0 0.741853 9.196257 12.116545 30 6 0 1.106942 8.648734 10.896652 31 6 0 -0.180795 8.936824 14.377235 32 1 0 4.257835 5.614266 0.401528 33 1 0 5.981989 8.833940 2.400614 34 1 0 0.846929 6.508640 4.652523 35 1 0 -0.457704 10.489240 4.742810 36 1 0 3.723397 8.338328 6.706064 37 1 0 0.462665 4.693264 9.328901 38 1 0 0.278764 5.404617 11.491357 39 1 0 -0.383586 6.371792 13.649828 40 1 0 0.873400 10.256248 12.302120 41 1 0 1.528023 9.277061 10.120992 42 1 0 5.325105 8.165479 4.797354 43 1 0 5.599403 6.414854 4.948871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188715 0.000000 3 F 5.975525 5.283268 0.000000 4 O 2.854126 4.945078 4.232314 0.000000 5 H 3.744385 5.129587 4.330647 0.977783 0.000000 6 N 7.610825 7.060745 4.029650 4.811990 4.099179 7 N 5.594473 6.046743 4.019998 2.741273 1.921663 8 N 5.649318 6.218589 2.979882 2.945924 2.503097 9 N 2.566567 5.584201 5.341310 4.209908 5.164825 10 N 9.357907 11.602637 12.253768 11.762901 12.730092 11 C 6.846575 6.566792 4.474155 4.010442 3.149443 12 C 6.916981 6.822892 3.007304 4.245187 3.750707 13 C 4.691552 6.152093 2.792962 2.416586 2.487188 14 C 3.363035 4.918867 2.994659 1.377018 1.906827 15 C 3.711023 3.695779 2.425515 2.487015 2.939380 16 C 3.595076 2.338225 3.601590 2.814544 3.167929 17 C 4.682957 1.341287 3.989154 4.144517 4.399553 18 C 5.585615 2.407012 3.564050 5.056111 5.350907 19 C 5.789779 3.576348 2.343421 4.862292 5.128539 20 C 5.117338 4.062724 1.351037 3.806096 4.068451 21 C 2.869465 4.859073 3.272714 2.401474 3.208852 22 C 1.742952 4.996606 4.688749 2.912833 3.870778 23 C 1.715090 5.974644 7.074645 4.522545 5.440950 24 C 2.543816 6.102758 6.661243 4.951554 5.916959 25 C 3.990592 7.096312 7.702871 6.407656 7.375183 26 C 4.708914 8.057355 9.048128 7.373723 8.331938 27 C 6.083997 9.111067 10.084590 8.707828 9.671480 28 C 6.769486 9.316486 9.957981 9.179460 10.147269 29 C 6.299634 8.509073 8.758688 8.431566 9.386411 30 C 4.982673 7.371578 7.549767 7.046590 8.000485 31 C 8.200899 10.563471 11.211699 10.607877 11.575368 32 H 7.357908 6.845329 5.438770 4.589827 3.645005 33 H 7.422684 7.292972 2.747684 4.936623 4.595033 34 H 3.027082 2.593106 4.475444 2.434480 2.787626 35 H 6.189833 2.682262 4.492972 6.019755 6.367079 36 H 3.735817 5.601339 3.072277 3.328604 4.060269 37 H 2.447247 6.568889 8.109450 5.294465 6.158150 38 H 4.436548 8.157564 9.397660 7.228665 8.158907 39 H 6.782623 9.922539 11.104881 9.500674 10.454148 40 H 7.123298 8.921383 8.888078 9.048111 9.982769 41 H 4.915918 6.877189 6.613015 6.597414 7.520390 42 H 5.280799 6.500670 2.262504 3.352357 3.521287 43 H 4.705516 6.982294 3.837203 2.602925 2.706583 6 7 8 9 10 6 N 0.000000 7 N 2.252832 0.000000 8 N 2.187306 1.354705 0.000000 9 N 8.192620 6.625555 6.152868 0.000000 10 N 15.692431 14.241986 13.681491 7.618071 0.000000 11 C 1.354187 1.321297 2.090191 7.821346 15.423194 12 C 1.321428 2.200101 1.341494 7.201782 14.610037 13 C 3.610163 2.432302 1.452616 4.907013 12.360383 14 C 4.483035 2.875896 2.439851 3.780551 11.382438 15 C 4.940260 3.754648 3.294177 3.592227 10.950332 16 C 5.567468 4.248571 4.218083 4.001038 11.075278 17 C 6.188855 5.228147 5.172184 4.759073 11.239421 18 C 6.480711 5.908939 5.551190 4.992476 11.043711 19 C 5.720339 5.397284 4.773626 4.964949 11.290296 20 C 4.790696 4.292287 3.550124 4.489649 11.403505 21 C 5.789490 4.341335 3.766952 2.407526 9.951608 22 C 7.091618 5.398157 5.049682 1.301141 8.877154 23 C 9.195838 7.255109 7.183492 2.306154 7.770846 24 C 9.308090 7.569497 7.258552 1.376668 6.866884 25 C 10.636517 8.983065 8.587065 2.458407 5.391241 26 C 11.812849 10.040325 9.744373 3.736408 4.832178 27 C 13.047572 11.342885 10.981101 4.875626 3.509405 28 C 13.224954 11.694975 11.193881 5.074072 2.595333 29 C 12.193069 10.809113 10.209180 4.227265 3.511385 30 C 10.866078 9.435811 8.869689 2.843710 4.834329 31 C 14.584367 13.101575 12.564546 6.476316 1.159584 32 H 2.149499 2.100323 3.130839 8.574561 16.177817 33 H 2.148673 3.228217 2.129850 7.348301 14.530969 34 H 5.853059 4.210943 4.460660 4.124177 11.206430 35 H 7.527855 6.992028 6.631592 5.387810 10.713738 36 H 6.044023 4.889444 4.045165 2.564921 9.717088 37 H 10.055064 8.032600 8.076614 3.348695 7.733737 38 H 11.853148 9.951103 9.786299 4.090355 5.633826 39 H 13.956884 12.179503 11.880016 5.838774 3.489606 40 H 12.511684 11.285989 10.589264 4.860568 3.493049 41 H 10.090120 8.811645 8.149785 2.474688 5.651838 42 H 3.932283 3.306850 2.067296 4.960853 12.153279 43 H 4.154793 2.790642 2.084626 5.115630 12.454926 11 12 13 14 15 11 C 0.000000 12 C 2.090589 0.000000 13 C 3.480429 2.538553 0.000000 14 C 4.060592 3.615744 1.517724 0.000000 15 C 4.680133 4.131425 2.687247 1.565000 0.000000 16 C 5.075543 5.052419 3.896608 2.591107 1.482725 17 C 5.831892 5.770392 4.997870 3.828714 2.454748 18 C 6.420061 5.924182 5.313405 4.369720 2.813797 19 C 5.880709 5.002355 4.510646 3.882032 2.425390 20 C 4.915295 3.924287 3.181765 2.683207 1.472606 21 C 5.488600 4.801453 2.599144 1.471734 1.581654 22 C 6.617602 6.182667 3.884572 2.622766 2.681040 23 C 8.507769 8.410414 6.087725 4.796089 4.887119 24 C 8.803153 8.386603 6.042674 4.837560 4.723604 25 C 10.203575 9.658249 7.323053 6.191165 5.953598 26 C 11.288988 10.874222 8.489122 7.335803 7.192740 27 C 12.581216 12.067379 9.696505 8.586084 8.360900 28 C 12.892470 12.179136 9.888404 8.853169 8.484328 29 C 11.961917 11.113324 8.913328 7.937714 7.470091 30 C 10.597445 9.809991 7.586910 6.568766 6.139443 31 C 14.289526 13.516231 11.248941 10.248203 9.840197 32 H 1.080144 3.134418 4.462613 4.878044 5.452575 33 H 3.148541 1.079564 2.878532 4.062621 4.430960 34 H 5.123801 5.452956 4.160400 2.760443 2.221612 35 H 7.487820 6.977322 6.342001 5.359478 3.797886 36 H 5.964553 4.904659 2.758855 2.181696 2.211450 37 H 9.279986 9.333840 7.032177 5.737934 5.863546 38 H 11.218416 10.984647 8.577140 7.390518 7.387440 39 H 13.433072 13.002988 10.603612 9.479172 9.310291 40 H 12.389080 11.395615 9.305985 8.417652 7.852213 41 H 9.921368 9.004462 6.888355 5.944348 5.409960 42 H 4.144074 2.666126 1.086700 2.175164 2.895887 43 H 3.901880 3.176940 1.093293 2.121463 3.555293 16 17 18 19 20 16 C 0.000000 17 C 1.345931 0.000000 18 C 2.413257 1.451939 0.000000 19 C 2.762518 2.373819 1.346858 0.000000 20 C 2.441993 2.733600 2.354474 1.332740 0.000000 21 C 2.640350 3.725779 4.038834 3.620608 2.644944 22 C 3.103926 4.126972 4.621679 4.560490 3.864025 23 C 4.749488 5.577974 6.285419 6.595060 6.128489 24 C 4.827168 5.530623 5.926607 6.117329 5.736573 25 C 6.066859 6.584410 6.784205 7.001628 6.782076 26 C 7.180822 7.698410 8.008393 8.321900 8.108701 27 C 8.371153 8.777056 8.950555 9.267735 9.155682 28 C 8.606372 8.894947 8.839689 9.079422 9.072607 29 C 7.710459 7.959414 7.755280 7.892955 7.915337 30 C 6.401255 6.754835 6.651636 6.764761 6.683564 31 C 9.964157 10.176774 10.035701 10.280109 10.346354 32 H 5.610279 6.297436 7.014581 6.626257 5.762815 33 H 5.522249 6.146180 6.051299 4.956310 3.930477 34 H 1.082016 2.111371 3.399318 3.844246 3.429387 35 H 3.304306 2.190484 1.088160 2.158661 3.326631 36 H 3.480023 4.378054 4.351390 3.677965 2.713081 37 H 5.576301 6.349253 7.144677 7.560385 7.137694 38 H 7.276983 7.885248 8.377940 8.743068 8.450090 39 H 9.255406 9.671027 9.915944 10.283342 10.163600 40 H 8.172652 8.319713 7.928930 7.992039 8.107238 41 H 5.809801 6.125783 5.868322 5.856542 5.793487 42 H 4.299637 5.241465 5.258937 4.250166 2.948754 43 H 4.684344 5.885543 6.293512 5.540345 4.213926 21 22 23 24 25 21 C 0.000000 22 C 1.476999 0.000000 23 C 3.888773 2.423407 0.000000 24 C 3.611564 2.217133 1.367253 0.000000 25 C 4.862198 3.588011 2.540500 1.475807 0.000000 26 C 6.092855 4.721747 3.031959 2.508911 1.400122 27 C 7.277360 5.973800 4.413166 3.780062 2.421877 28 C 7.448255 6.309154 5.212532 4.271571 2.795908 29 C 6.486359 5.518860 4.950539 3.764448 2.421412 30 C 5.126996 4.133932 3.767953 2.485266 1.399625 31 C 8.826455 7.727470 6.624307 5.707305 4.231658 32 H 6.315558 7.332352 9.051139 9.468090 10.898000 33 H 5.015918 6.466390 8.800029 8.614011 9.790232 34 H 2.970533 3.094931 4.330991 4.712221 6.044532 35 H 4.852815 5.237316 6.648438 6.198485 6.862198 36 H 1.085219 2.126562 4.476666 3.905518 4.939948 37 H 4.931841 3.482631 1.080051 2.210128 2.943484 38 H 6.288735 4.841546 2.741032 2.738011 2.161625 39 H 8.219819 6.866668 5.076073 4.654681 3.404967 40 H 6.946816 6.154634 5.889966 4.632303 3.404505 41 H 4.474258 3.737214 4.031221 2.675332 2.145866 42 H 2.759173 4.155297 6.490804 6.216960 7.364947 43 H 3.071481 4.103790 6.084816 6.131736 7.412582 26 27 28 29 30 26 C 0.000000 27 C 1.385516 0.000000 28 C 2.408430 1.399364 0.000000 29 C 2.786296 2.423601 1.398809 0.000000 30 C 2.411897 2.787179 2.408943 1.386077 0.000000 31 C 3.720892 2.454433 1.435750 2.455464 3.722327 32 H 11.924897 13.244020 13.624932 12.744976 11.370302 33 H 11.060889 12.185075 12.180680 11.044891 9.797094 34 H 7.014695 8.278123 8.686672 7.933848 6.605813 35 H 8.039906 8.859908 8.656160 7.581734 6.611002 36 H 6.245139 7.312238 7.310839 6.236902 4.950073 37 H 2.926065 4.256432 5.285772 5.303381 4.303333 38 H 1.084507 2.131881 3.385308 3.870639 3.400566 39 H 2.147675 1.084031 2.155672 3.405168 3.871190 40 H 3.870409 3.405229 2.155053 1.084123 2.148018 41 H 3.390689 3.870530 3.394033 2.146351 1.083399 42 H 8.609442 9.727682 9.769381 8.697083 7.431545 43 H 8.483710 9.705262 9.981668 9.094368 7.781293 31 32 33 34 35 31 C 0.000000 32 H 15.035332 0.000000 33 H 13.469593 4.163574 0.000000 34 H 10.075828 5.523146 6.070169 0.000000 35 H 9.762623 8.052851 7.049506 4.189915 0.000000 36 H 8.628312 6.888636 4.887103 3.979806 5.095330 37 H 6.626274 9.744206 9.778001 5.031080 7.447995 38 H 4.584318 11.783941 11.266261 6.950635 8.481666 39 H 2.673880 14.058239 13.157794 9.082092 9.812942 40 H 2.675501 13.214632 11.232118 8.518310 7.679147 41 H 4.599067 10.739457 8.924036 6.167026 5.859806 42 H 11.076281 5.193365 2.573461 4.777044 6.232473 43 H 11.343062 4.808230 3.534398 4.762628 7.302850 36 37 38 39 40 36 H 0.000000 37 H 5.549607 0.000000 38 H 6.585680 2.283869 0.000000 39 H 8.303639 4.712113 2.456244 0.000000 40 H 6.566334 6.321038 4.954720 4.299456 0.000000 41 H 4.166848 4.772169 4.293527 4.954545 2.478842 42 H 2.497703 7.498968 8.825961 10.685165 8.972764 43 H 3.210432 6.966679 8.493168 10.559577 9.547862 41 42 43 41 H 0.000000 42 H 6.632840 0.000000 43 H 7.177687 1.778450 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242166 0.0642038 0.0618385 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3073984462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2733027344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000347 0.000279 -0.000187 Rot= 1.000000 -0.000006 0.000003 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2084 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1881 5. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534071 A.U. after 6 cycles NFock= 6 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 0.000011201 0.000010773 0.000001926 2 9 0.000006979 0.000005279 0.000001147 3 9 0.000007659 0.000006124 -0.000007207 4 8 -0.000007184 0.000021930 0.000028133 5 1 0.000012028 -0.000005003 -0.000023873 6 7 0.000005288 -0.000014541 0.000032437 7 7 0.000012413 -0.000019313 -0.000001698 8 7 -0.000001478 0.000005321 0.000012106 9 7 0.000006374 -0.000004895 -0.000003781 10 7 0.000003685 -0.000003050 -0.000002858 11 6 -0.000016067 0.000019997 -0.000015686 12 6 0.000002678 0.000018317 -0.000022600 13 6 -0.000001638 0.000006049 0.000000157 14 6 -0.000005448 -0.000029282 -0.000001282 15 6 0.000000767 0.000020363 -0.000011203 16 6 0.000008392 -0.000015411 0.000000712 17 6 -0.000012092 0.000005112 0.000003328 18 6 0.000002173 -0.000011539 -0.000004265 19 6 -0.000002204 0.000005439 0.000008772 20 6 -0.000014912 -0.000011550 0.000004233 21 6 0.000000177 0.000003851 -0.000002712 22 6 -0.000001912 0.000001172 -0.000002704 23 6 -0.000010925 -0.000005823 0.000005414 24 6 0.000001483 -0.000001057 -0.000000078 25 6 0.000000352 -0.000010388 0.000000210 26 6 -0.000003302 0.000002624 0.000009771 27 6 0.000004116 -0.000011135 -0.000013449 28 6 0.000001016 0.000009635 0.000010997 29 6 0.000002199 -0.000011020 -0.000011289 30 6 -0.000000953 0.000015472 0.000004672 31 6 -0.000007435 -0.000001241 -0.000002863 32 1 0.000001033 -0.000000847 0.000001549 33 1 0.000001345 0.000001539 -0.000003478 34 1 -0.000000513 0.000000538 0.000001544 35 1 -0.000005630 -0.000000210 -0.000003840 36 1 -0.000001486 -0.000000061 0.000002580 37 1 -0.000000044 -0.000000095 0.000002611 38 1 0.000001673 -0.000002207 -0.000000982 39 1 0.000000048 -0.000001842 0.000001746 40 1 -0.000001096 0.000002466 0.000000765 41 1 -0.000000898 -0.000000945 0.000001352 42 1 0.000003175 -0.000001101 -0.000001297 43 1 -0.000001037 0.000000553 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032437 RMS 0.000009103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026207 RMS 0.000004507 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.69D-08 DEPred=-3.54D-08 R= 7.60D-01 Trust test= 7.60D-01 RLast= 1.82D-03 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00515 0.01046 0.01077 0.01119 Eigenvalues --- 0.01446 0.01465 0.01508 0.01690 0.01788 Eigenvalues --- 0.01833 0.01873 0.01941 0.02067 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02272 0.02379 Eigenvalues --- 0.02422 0.02441 0.02491 0.02518 0.02552 Eigenvalues --- 0.02554 0.02673 0.02910 0.03146 0.04362 Eigenvalues --- 0.04558 0.05173 0.05634 0.06064 0.06563 Eigenvalues --- 0.07942 0.08818 0.09198 0.11034 0.12095 Eigenvalues --- 0.13053 0.15732 0.15863 0.15952 0.15988 Eigenvalues --- 0.15999 0.16001 0.16006 0.16036 0.16116 Eigenvalues --- 0.16809 0.17547 0.17760 0.20329 0.20907 Eigenvalues --- 0.22019 0.22542 0.22917 0.22955 0.23389 Eigenvalues --- 0.23885 0.23942 0.24329 0.24625 0.24825 Eigenvalues --- 0.24981 0.25003 0.25325 0.25919 0.26506 Eigenvalues --- 0.27367 0.30017 0.30450 0.31126 0.32073 Eigenvalues --- 0.33279 0.33554 0.34133 0.34482 0.34978 Eigenvalues --- 0.34997 0.35060 0.35221 0.35284 0.35367 Eigenvalues --- 0.35399 0.35433 0.35492 0.35686 0.35755 Eigenvalues --- 0.35959 0.35968 0.36314 0.36809 0.40430 Eigenvalues --- 0.41947 0.42542 0.45795 0.45915 0.46489 Eigenvalues --- 0.46815 0.47386 0.47947 0.49429 0.49676 Eigenvalues --- 0.50181 0.51285 0.52120 0.53106 0.54224 Eigenvalues --- 0.55632 0.56586 0.57364 0.60024 0.60485 Eigenvalues --- 0.64282 0.65110 1.28350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.45963323D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16600 -0.12336 -0.06464 0.02201 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015526 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 3.29370 -0.00001 -0.00001 -0.00002 -0.00003 3.29367 R2 3.24105 0.00000 0.00000 0.00001 0.00001 3.24106 R3 2.53467 -0.00001 0.00001 -0.00000 0.00001 2.53468 R4 2.55309 0.00001 -0.00001 0.00001 -0.00000 2.55309 R5 1.84774 0.00003 0.00001 0.00004 0.00005 1.84779 R6 2.60219 -0.00002 -0.00001 -0.00003 -0.00005 2.60214 R7 2.55904 -0.00001 -0.00001 -0.00002 -0.00002 2.55902 R8 2.49714 -0.00002 0.00001 -0.00002 -0.00001 2.49713 R9 2.56002 0.00001 -0.00000 0.00001 0.00000 2.56003 R10 2.49689 0.00000 0.00001 0.00000 0.00001 2.49690 R11 2.53506 0.00001 -0.00000 0.00002 0.00001 2.53507 R12 2.74505 -0.00000 0.00000 -0.00000 -0.00000 2.74504 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00001 -0.00001 -0.00000 -0.00001 2.60152 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86808 0.00000 -0.00001 0.00000 -0.00000 2.86808 R19 2.05357 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R21 2.95742 0.00001 0.00004 0.00005 0.00009 2.95751 R22 2.78117 -0.00000 0.00000 -0.00001 -0.00001 2.78117 R23 2.80194 0.00000 -0.00000 0.00001 0.00000 2.80195 R24 2.78282 -0.00000 -0.00000 -0.00001 -0.00001 2.78281 R25 2.98889 0.00000 -0.00001 0.00001 0.00001 2.98890 R26 2.54344 0.00001 -0.00000 0.00001 0.00001 2.54345 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74377 -0.00001 -0.00001 -0.00002 -0.00003 2.74374 R29 2.54519 -0.00000 0.00000 0.00000 0.00001 2.54520 R30 2.05633 0.00000 0.00000 0.00001 0.00001 2.05633 R31 2.51851 0.00000 0.00001 0.00001 0.00002 2.51853 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00001 2.05077 R34 2.58373 -0.00000 0.00000 0.00000 0.00000 2.58373 R35 2.04100 0.00000 0.00000 0.00000 0.00001 2.04101 R36 2.78887 -0.00000 0.00000 -0.00000 -0.00000 2.78887 R37 2.64585 0.00000 -0.00000 -0.00000 -0.00000 2.64584 R38 2.64491 0.00001 -0.00001 0.00000 -0.00000 2.64491 R39 2.61825 -0.00001 0.00000 -0.00001 -0.00001 2.61824 R40 2.04942 0.00000 0.00000 0.00001 0.00001 2.04943 R41 2.64442 0.00001 -0.00000 0.00001 0.00000 2.64442 R42 2.04852 0.00000 0.00000 0.00001 0.00001 2.04853 R43 2.64337 0.00000 -0.00000 -0.00000 -0.00000 2.64336 R44 2.71317 -0.00001 0.00001 -0.00000 0.00000 2.71318 R45 2.61931 -0.00001 0.00000 -0.00001 -0.00000 2.61930 R46 2.04870 0.00000 0.00000 0.00001 0.00001 2.04870 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55298 0.00001 -0.00000 0.00001 0.00001 1.55299 A2 1.86612 -0.00000 0.00001 -0.00002 -0.00001 1.86611 A3 1.79353 0.00002 0.00000 0.00003 0.00003 1.79356 A4 1.79269 -0.00000 0.00000 -0.00001 -0.00001 1.79268 A5 1.90890 -0.00000 -0.00000 0.00001 0.00001 1.90891 A6 2.09525 -0.00000 0.00001 -0.00001 -0.00001 2.09524 A7 2.27881 0.00001 -0.00001 0.00000 -0.00001 2.27880 A8 1.95040 0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00197 -0.00000 -0.00000 -0.00000 -0.00001 2.00196 A10 2.15760 0.00000 -0.00000 0.00001 0.00001 2.15760 A11 2.12362 0.00000 0.00001 -0.00001 -0.00000 2.12362 A12 1.92766 -0.00001 0.00000 -0.00002 -0.00002 1.92763 A13 2.21136 0.00000 -0.00001 -0.00001 -0.00002 2.21134 A14 2.14415 0.00001 0.00001 0.00003 0.00004 2.14420 A15 1.92741 -0.00000 0.00000 -0.00001 -0.00001 1.92740 A16 1.88732 -0.00000 -0.00000 -0.00000 -0.00001 1.88732 A17 1.90447 0.00000 -0.00000 -0.00001 -0.00001 1.90446 A18 1.95845 0.00001 -0.00000 0.00002 0.00002 1.95847 A19 1.87746 -0.00000 0.00001 -0.00000 0.00001 1.87747 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97405 -0.00000 0.00001 0.00001 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0.00005 0.00002 -0.91092 D37 2.86967 0.00000 -0.00003 -0.00000 -0.00003 2.86964 D38 1.56480 0.00000 -0.00001 0.00001 -0.00000 1.56479 D39 -0.03782 0.00000 -0.00002 0.00000 -0.00001 -0.03784 D40 -2.58588 -0.00000 0.00001 -0.00005 -0.00004 -2.58593 D41 2.45197 0.00000 -0.00001 0.00006 0.00004 2.45202 D42 -0.09609 0.00000 0.00002 -0.00000 0.00002 -0.09607 D43 0.07592 0.00000 0.00002 0.00003 0.00006 0.07597 D44 2.66660 -0.00000 0.00001 -0.00002 -0.00001 2.66659 D45 -2.38890 0.00000 0.00001 0.00007 0.00007 -2.38883 D46 0.20178 0.00000 -0.00000 0.00001 0.00001 0.20179 D47 -2.91244 -0.00000 0.00005 -0.00006 -0.00001 -2.91245 D48 0.24618 -0.00000 0.00004 -0.00004 -0.00000 0.24618 D49 -0.29186 0.00000 0.00002 0.00001 0.00003 -0.29184 D50 2.86675 0.00000 0.00001 0.00003 0.00004 2.86679 D51 2.25872 0.00000 0.00005 -0.00003 0.00003 2.25875 D52 -0.86585 0.00000 0.00005 -0.00001 0.00004 -0.86581 D53 0.08918 0.00000 -0.00006 0.00008 0.00002 0.08919 D54 3.10427 0.00000 -0.00004 0.00007 0.00003 3.10430 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D73 2.75187 -0.00000 0.00000 -0.00010 -0.00009 2.75178 D74 -0.25890 -0.00000 -0.00002 -0.00009 -0.00011 -0.25901 D75 -0.08159 -0.00000 -0.00002 -0.00012 -0.00014 -0.08174 D76 3.04526 -0.00000 -0.00000 -0.00018 -0.00018 3.04508 D77 1.24737 -0.00000 0.00000 -0.00009 -0.00009 1.24728 D78 -1.90895 -0.00000 0.00002 -0.00015 -0.00013 -1.90908 D79 -2.69552 0.00000 -0.00001 -0.00007 -0.00009 -2.69561 D80 0.43134 -0.00000 0.00001 -0.00013 -0.00013 0.43121 D81 0.00900 0.00000 -0.00002 0.00011 0.00009 0.00909 D82 3.13971 0.00000 -0.00002 0.00009 0.00007 3.13977 D83 -3.12020 0.00000 -0.00000 0.00001 0.00001 -3.12019 D84 0.01050 -0.00000 0.00000 -0.00001 -0.00001 0.01049 D85 -2.95270 -0.00000 0.00004 0.00001 0.00005 -2.95266 D86 0.18959 0.00000 0.00003 0.00002 0.00006 0.18965 D87 0.20023 0.00000 0.00003 0.00004 0.00007 0.20030 D88 -2.94066 0.00000 0.00003 0.00005 0.00008 -2.94058 D89 -3.13185 0.00000 0.00000 0.00001 0.00001 -3.13184 D90 0.02274 0.00000 0.00000 0.00002 0.00002 0.02275 D91 0.00904 0.00000 0.00000 -0.00000 0.00000 0.00904 D92 -3.11956 0.00000 0.00000 0.00000 0.00001 -3.11955 D93 3.13377 -0.00000 -0.00000 -0.00001 -0.00001 3.13376 D94 -0.00701 -0.00000 -0.00000 -0.00002 -0.00002 -0.00703 D95 -0.00714 -0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D96 3.13527 -0.00000 -0.00000 -0.00000 -0.00001 3.13526 D97 -0.00477 0.00000 -0.00000 0.00000 0.00000 -0.00476 D98 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12403 0.00000 -0.00000 0.00000 -0.00000 3.12403 D100 -0.01121 -0.00000 -0.00000 -0.00000 -0.00000 -0.01121 D101 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D103 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D104 -0.00428 -0.00000 0.00000 -0.00001 -0.00000 -0.00428 D105 0.00340 0.00000 -0.00000 0.00000 0.00000 0.00340 D106 -3.13988 0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14141 0.00000 -0.00000 0.00001 0.00000 3.14142 D108 -0.00187 0.00000 -0.00000 0.00000 0.00000 -0.00187 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14143 0.00000 0.00000 0.00000 0.00001 -3.14142 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00186 0.00000 0.00000 0.00001 0.00001 0.00187 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000781 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-1.228859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679053 5.265355 7.283875 2 9 0 -1.111082 8.030052 3.893687 3 9 0 3.897590 9.709696 3.962294 4 8 0 3.114890 5.645404 4.846699 5 1 0 3.304921 5.419904 3.914419 6 7 0 5.271672 7.433288 0.934350 7 7 0 4.406904 6.016648 2.457670 8 7 0 4.979403 7.079175 3.072904 9 7 0 2.051469 7.512259 8.467054 10 7 0 -0.487658 9.388985 15.399995 11 6 0 4.605824 6.279604 1.178168 12 6 0 5.483684 7.910157 2.148353 13 6 0 4.950120 7.183585 4.521465 14 6 0 3.545675 6.938608 5.042042 15 6 0 2.435262 8.036184 4.933957 16 6 0 1.072742 7.564816 4.587794 17 6 0 0.123261 8.443663 4.216781 18 6 0 0.363797 9.863872 4.399076 19 6 0 1.651482 10.255396 4.347991 20 6 0 2.672527 9.404136 4.443074 21 6 0 3.087439 7.561243 6.294374 22 6 0 2.308198 6.889268 7.353977 23 6 0 1.028812 5.482183 8.856048 24 6 0 1.326096 6.727759 9.335156 25 6 0 0.937947 7.282032 10.646690 26 6 0 0.400732 6.470065 11.652893 27 6 0 0.030355 7.007159 12.875184 28 6 0 0.199416 8.376042 13.111409 29 6 0 0.742023 9.196208 12.116637 30 6 0 1.107046 8.648723 10.896709 31 6 0 -0.180577 8.936740 14.377349 32 1 0 4.257919 5.614265 0.401636 33 1 0 5.982039 8.833964 2.400713 34 1 0 0.846918 6.508602 4.652405 35 1 0 -0.457928 10.489172 4.742397 36 1 0 3.723269 8.338396 6.706030 37 1 0 0.462333 4.693409 9.328759 38 1 0 0.278709 5.404625 11.491295 39 1 0 -0.383526 6.371751 13.649840 40 1 0 0.873633 10.256187 12.302259 41 1 0 1.528145 9.277059 10.121062 42 1 0 5.325092 8.165489 4.797464 43 1 0 5.599375 6.414866 4.949064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188620 0.000000 3 F 5.975531 5.283248 0.000000 4 O 2.854101 4.945060 4.232406 0.000000 5 H 3.744405 5.129755 4.330804 0.977808 0.000000 6 N 7.610736 7.060691 4.029712 4.811934 4.099101 7 N 5.594449 6.046827 4.020186 2.741274 1.921610 8 N 5.649294 6.218671 2.980097 2.945922 2.503041 9 N 2.566551 5.584400 5.341325 4.209867 5.164841 10 N 9.357904 11.603038 12.253745 11.762857 12.730111 11 C 6.846483 6.566667 4.474201 4.010388 3.149365 12 C 6.916920 6.822867 3.007394 4.245158 3.750647 13 C 4.691523 6.152136 2.793157 2.416578 2.487118 14 C 3.363014 4.918877 2.994767 1.376994 1.906819 15 C 3.710992 3.695776 2.425525 2.487034 2.939505 16 C 3.594994 2.338230 3.601601 2.814523 3.168076 17 C 4.682862 1.341293 3.989131 4.144502 4.399717 18 C 5.585545 2.406986 3.564021 5.056120 5.351071 19 C 5.789705 3.576354 2.343407 4.862335 5.128726 20 C 5.117289 4.062712 1.351036 3.806135 4.068600 21 C 2.869453 4.859080 3.272735 2.401448 3.208865 22 C 1.742937 4.996646 4.688763 2.912798 3.870794 23 C 1.715097 5.974597 7.074644 4.522526 5.440979 24 C 2.543808 6.102900 6.661244 4.951517 5.916978 25 C 3.990583 7.096556 7.702869 6.407615 7.375199 26 C 4.708902 8.057570 9.048124 7.373669 8.331935 27 C 6.083981 9.111338 10.084584 8.707773 9.671478 28 C 6.769479 9.316840 9.957983 9.179423 10.147292 29 C 6.299621 8.509455 8.758687 8.431531 9.386443 30 C 4.982664 7.371917 7.549762 7.046558 8.000519 31 C 8.200894 10.563857 11.211703 10.607841 11.575394 32 H 7.357819 6.845190 5.438812 4.589779 3.644945 33 H 7.422662 7.292984 2.747793 4.936629 4.595004 34 H 3.027002 2.593111 4.475473 2.434453 2.787772 35 H 6.189835 2.682199 4.492960 6.019801 6.367265 36 H 3.735813 5.601366 3.072286 3.328580 4.060259 37 H 2.447260 6.568777 8.109444 5.294452 6.158180 38 H 4.436524 8.157698 9.397648 7.228593 8.158875 39 H 6.782615 9.922793 11.104881 9.500621 10.454142 40 H 7.123291 8.921819 8.888081 9.048090 9.982818 41 H 4.915909 6.877553 6.613008 6.597392 7.520438 42 H 5.280778 6.500731 2.262708 3.352350 3.521235 43 H 4.705490 6.982326 3.837407 2.602925 2.706466 6 7 8 9 10 6 N 0.000000 7 N 2.252819 0.000000 8 N 2.187288 1.354707 0.000000 9 N 8.192531 6.625528 6.152821 0.000000 10 N 15.692340 14.241951 13.681416 7.618067 0.000000 11 C 1.354174 1.321302 2.090191 7.821254 15.423105 12 C 1.321422 2.200116 1.341501 7.201695 14.609924 13 C 3.610144 2.432299 1.452614 4.906921 12.360244 14 C 4.482957 2.875884 2.439844 3.780533 11.382412 15 C 4.940198 3.754716 3.294243 3.592293 10.950411 16 C 5.567402 4.248633 4.218144 4.001166 11.075475 17 C 6.188809 5.228238 5.172272 4.759235 11.239712 18 C 6.480687 5.909053 5.551315 4.992671 11.044035 19 C 5.720404 5.397468 4.773813 4.965025 11.290411 20 C 4.790714 4.292432 3.550280 4.489691 11.403558 21 C 5.789395 4.341320 3.766933 2.407524 9.951598 22 C 7.091526 5.398134 5.049652 1.301141 8.877151 23 C 9.195758 7.255095 7.183475 2.306155 7.770845 24 C 9.308000 7.569469 7.258508 1.376665 6.866885 25 C 10.636428 8.983035 8.587011 2.458404 5.391244 26 C 11.812748 10.040276 9.744304 3.736398 4.832194 27 C 13.047471 11.342835 10.981027 4.875617 3.509430 28 C 13.224875 11.694949 11.193825 5.074076 2.595333 29 C 12.192996 10.809098 10.209130 4.227268 3.511370 30 C 10.866001 9.435796 8.869642 2.843714 4.834321 31 C 14.584293 13.101552 12.564490 6.476323 1.159582 32 H 2.149494 2.100330 3.130843 8.574484 16.177756 33 H 2.148659 3.228244 2.129884 7.348250 14.530876 34 H 5.852985 4.210984 4.460696 4.124296 11.206622 35 H 7.527813 6.992142 6.631731 5.388150 10.714276 36 H 6.043928 4.889421 4.045135 2.564882 9.717030 37 H 10.054988 8.032588 8.076603 3.348702 7.733746 38 H 11.853026 9.951027 9.786212 4.090334 5.633860 39 H 13.956784 12.179450 11.879942 5.838770 3.489639 40 H 12.511629 11.285993 10.589228 4.860580 3.493011 41 H 10.090052 8.811646 8.149749 2.474698 5.651825 42 H 3.932254 3.306845 2.067290 4.960767 12.153134 43 H 4.154817 2.790629 2.084622 5.115482 12.454690 11 12 13 14 15 11 C 0.000000 12 C 2.090598 0.000000 13 C 3.480425 2.538555 0.000000 14 C 4.060508 3.615691 1.517722 0.000000 15 C 4.680049 4.131386 2.687300 1.565047 0.000000 16 C 5.075429 5.052380 3.896639 2.591114 1.482727 17 C 5.831783 5.770370 4.997919 3.828729 2.454736 18 C 6.419970 5.924189 5.313500 4.369773 2.813807 19 C 5.880717 5.002433 4.510780 3.882107 2.425401 20 C 4.915276 3.924325 3.181889 2.683277 1.472600 21 C 5.488501 4.801377 2.599117 1.471730 1.581657 22 C 6.617506 6.182592 3.884520 2.622752 2.681056 23 C 8.507687 8.410358 6.087695 4.796083 4.887108 24 C 8.803062 8.386521 6.042594 4.837542 4.723640 25 C 10.203484 9.658157 7.322950 6.191144 5.953656 26 C 11.288885 10.874123 8.489011 7.335772 7.192785 27 C 12.581114 12.067275 9.696383 8.586052 8.360955 28 C 12.892389 12.179045 9.888289 8.853154 8.484411 29 C 11.961841 11.113234 8.913213 7.937702 7.470182 30 C 10.597367 9.809901 7.586802 6.568753 6.139525 31 C 14.289449 13.516141 11.248824 10.248192 9.840288 32 H 1.080147 3.134428 4.462612 4.877966 5.452495 33 H 3.148545 1.079566 2.878575 4.062617 4.430959 34 H 5.123684 5.452911 4.160411 2.760437 2.221625 35 H 7.487708 6.977331 6.342137 5.359583 3.797946 36 H 5.964460 4.904577 2.758818 2.181697 2.211456 37 H 9.279906 9.333792 7.032160 5.737932 5.863522 38 H 11.218293 10.984535 8.577022 7.390469 7.387456 39 H 13.432971 13.002887 10.603494 9.479142 9.310345 40 H 12.389021 11.395536 9.305879 8.417653 7.852323 41 H 9.921299 9.004377 6.888253 5.944343 5.410055 42 H 4.144057 2.666109 1.086699 2.175174 2.895940 43 H 3.901935 3.176989 1.093298 2.121470 3.555349 16 17 18 19 20 16 C 0.000000 17 C 1.345934 0.000000 18 C 2.413271 1.451923 0.000000 19 C 2.762548 2.373826 1.346861 0.000000 20 C 2.441998 2.733583 2.354470 1.332748 0.000000 21 C 2.640347 3.725776 4.038871 3.620613 2.644942 22 C 3.103947 4.126995 4.621731 4.560487 3.864020 23 C 4.749451 5.577919 6.285383 6.594987 6.128446 24 C 4.827246 5.530723 5.926728 6.117345 5.736578 25 C 6.066990 6.584590 6.784410 7.001688 6.782105 26 C 7.180927 7.698561 8.008567 8.321941 8.108719 27 C 8.371284 8.777250 8.950776 9.267800 9.155712 28 C 8.606556 8.895210 8.839988 9.079535 9.072667 29 C 7.710662 7.959706 7.755616 7.893089 7.915406 30 C 6.401441 6.755095 6.651934 6.764873 6.683620 31 C 9.964355 10.177061 10.036027 10.280238 10.346423 32 H 5.610162 6.297319 7.014476 6.626261 5.762796 33 H 5.522251 6.146195 6.051348 4.956419 3.930547 34 H 1.082016 2.111376 3.399326 3.844276 3.429400 35 H 3.304348 2.190470 1.088164 2.158661 3.326657 36 H 3.480035 4.378070 4.351456 3.677981 2.713085 37 H 5.576229 6.349149 7.144590 7.560280 7.137635 38 H 7.277035 7.885332 8.378048 8.743070 8.450081 39 H 9.255529 9.671207 9.916150 10.283402 10.163629 40 H 8.172888 8.320051 7.929321 7.992210 8.107330 41 H 5.810011 6.126073 5.868660 5.856680 5.793557 42 H 4.299680 5.241529 5.259056 4.250312 2.948888 43 H 4.684368 5.885582 6.293600 5.540471 4.214048 21 22 23 24 25 21 C 0.000000 22 C 1.476999 0.000000 23 C 3.888780 2.423414 0.000000 24 C 3.611562 2.217133 1.367254 0.000000 25 C 4.862194 3.588009 2.540494 1.475805 0.000000 26 C 6.092848 4.721741 3.031953 2.508907 1.400120 27 C 7.277351 5.973793 4.413153 3.780055 2.421872 28 C 7.448257 6.309158 5.212525 4.271572 2.795912 29 C 6.486358 5.518860 4.950522 3.764442 2.421404 30 C 5.126993 4.133932 3.767943 2.485263 1.399624 31 C 8.826461 7.727477 6.624300 5.707309 4.231663 32 H 6.315466 7.332264 9.051059 9.468011 10.897926 33 H 5.015887 6.466357 8.800014 8.613965 9.790173 34 H 2.970530 3.094953 4.330962 4.712303 6.044661 35 H 4.852941 5.237472 6.648493 6.198742 6.862572 36 H 1.085222 2.126554 4.476676 3.905494 4.939911 37 H 4.931850 3.482640 1.080055 2.210138 2.943488 38 H 6.288716 4.841528 2.741021 2.737999 2.161622 39 H 8.219816 6.866666 5.076069 4.654681 3.404969 40 H 6.946823 6.154642 5.889954 4.632302 3.404503 41 H 4.474256 3.737216 4.031212 2.675332 2.145868 42 H 2.759156 4.155256 6.490783 6.216887 7.364848 43 H 3.071459 4.103719 6.084773 6.131607 7.412410 26 27 28 29 30 26 C 0.000000 27 C 1.385512 0.000000 28 C 2.408432 1.399366 0.000000 29 C 2.786286 2.423592 1.398808 0.000000 30 C 2.411897 2.787179 2.408951 1.386076 0.000000 31 C 3.720896 2.454440 1.435751 2.455469 3.722336 32 H 11.924810 13.243937 13.624874 12.744925 11.370246 33 H 11.060824 12.185003 12.180616 11.044826 9.797030 34 H 7.014799 8.278250 8.686848 7.934040 6.605990 35 H 8.040242 8.860309 8.656661 7.582286 6.611502 36 H 6.245107 7.312200 7.310802 6.236853 4.950021 37 H 2.926073 4.256428 5.285769 5.303366 4.303328 38 H 1.084512 2.131887 3.385318 3.870634 3.400566 39 H 2.147679 1.084035 2.155670 3.405161 3.871194 40 H 3.870404 3.405223 2.155048 1.084127 2.148021 41 H 3.390690 3.870531 3.394042 2.146357 1.083401 42 H 8.609338 9.727566 9.769266 8.696965 7.431434 43 H 8.483528 9.705059 9.981464 9.094165 7.781106 31 32 33 34 35 31 C 0.000000 32 H 15.035280 0.000000 33 H 13.469529 4.163575 0.000000 34 H 10.076017 5.523026 6.070164 0.000000 35 H 9.763159 8.052710 7.049566 4.189947 0.000000 36 H 8.628276 6.888551 4.887063 3.979814 5.095499 37 H 6.626270 9.744126 9.777994 5.031016 7.447985 38 H 4.584330 11.783828 11.266189 6.950686 8.481915 39 H 2.673878 14.058155 13.157726 9.082211 9.813320 40 H 2.675499 13.214600 11.232059 8.518531 7.679769 41 H 4.599079 10.739412 8.923973 6.167222 5.860354 42 H 11.076164 5.193353 2.573490 4.777067 6.232645 43 H 11.342850 4.808282 3.534481 4.762630 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549625 0.000000 38 H 6.585648 2.283880 0.000000 39 H 8.303611 4.712118 2.456258 0.000000 40 H 6.566287 6.321026 4.954719 4.299449 0.000000 41 H 4.166785 4.772163 4.293526 4.954551 2.478850 42 H 2.497671 7.498960 8.825855 10.685054 8.972650 43 H 3.210400 6.966659 8.492988 10.559378 9.547662 41 42 43 41 H 0.000000 42 H 6.632728 0.000000 43 H 7.177508 1.778453 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242039 0.0642036 0.0618388 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3025134331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2684178922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000080 0.000038 -0.000022 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 991 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534073 A.U. after 5 cycles NFock= 5 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 -0.000001041 0.000006074 -0.000000422 2 9 0.000009275 0.000004481 0.000002106 3 9 0.000011348 -0.000001695 -0.000004523 4 8 -0.000002964 0.000006045 0.000002729 5 1 0.000003790 -0.000000171 -0.000006257 6 7 -0.000014339 0.000006312 0.000016711 7 7 -0.000004085 -0.000003854 -0.000003209 8 7 0.000001572 0.000011079 0.000011549 9 7 0.000002679 0.000000729 -0.000004073 10 7 0.000000846 -0.000002595 0.000002222 11 6 0.000010986 -0.000005239 -0.000009005 12 6 0.000010562 0.000003305 -0.000017722 13 6 0.000000159 0.000003937 -0.000005335 14 6 -0.000004914 -0.000008164 0.000009266 15 6 0.000005874 0.000008539 -0.000010544 16 6 0.000007754 -0.000008001 0.000001212 17 6 -0.000015918 -0.000003800 -0.000001993 18 6 0.000000467 -0.000002186 0.000000692 19 6 0.000001059 0.000002638 0.000003133 20 6 -0.000016208 -0.000009684 0.000004922 21 6 0.000001858 0.000003719 0.000000737 22 6 0.000004680 0.000002421 0.000000585 23 6 -0.000001971 -0.000009405 0.000005168 24 6 -0.000002018 -0.000001878 0.000000221 25 6 -0.000000735 -0.000008126 -0.000001448 26 6 -0.000002822 -0.000002729 0.000007321 27 6 0.000001220 -0.000010595 -0.000006274 28 6 -0.000000385 0.000004443 0.000009465 29 6 0.000002957 -0.000002499 -0.000009023 30 6 -0.000000473 0.000014204 0.000005218 31 6 -0.000002440 -0.000000562 -0.000010255 32 1 0.000000196 0.000001191 0.000002712 33 1 -0.000000738 -0.000000391 0.000000096 34 1 0.000000589 0.000001108 0.000000953 35 1 -0.000003916 -0.000002774 -0.000002110 36 1 -0.000002746 -0.000001162 0.000000879 37 1 0.000002304 0.000001797 0.000001568 38 1 0.000001686 0.000001000 0.000000377 39 1 0.000001158 -0.000001194 -0.000000844 40 1 -0.000001149 -0.000000180 -0.000000325 41 1 -0.000001878 -0.000001232 0.000002496 42 1 0.000001549 0.000001356 -0.000000372 43 1 -0.000003828 0.000003740 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017722 RMS 0.000005774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012326 RMS 0.000003124 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= -1.17D-08 DEPred=-1.23D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 8.95D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00409 0.01014 0.01067 0.01119 Eigenvalues --- 0.01356 0.01463 0.01526 0.01692 0.01788 Eigenvalues --- 0.01836 0.01876 0.01925 0.02065 0.02096 Eigenvalues --- 0.02099 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02267 0.02342 Eigenvalues --- 0.02384 0.02439 0.02496 0.02519 0.02558 Eigenvalues --- 0.02589 0.02706 0.02890 0.04113 0.04530 Eigenvalues --- 0.04942 0.05284 0.05670 0.06326 0.06736 Eigenvalues --- 0.08045 0.08836 0.09234 0.10778 0.12018 Eigenvalues --- 0.12971 0.15714 0.15858 0.15949 0.15989 Eigenvalues --- 0.15999 0.16002 0.16007 0.16068 0.16195 Eigenvalues --- 0.16753 0.17422 0.17754 0.20255 0.20934 Eigenvalues --- 0.21995 0.22521 0.22872 0.23077 0.23538 Eigenvalues --- 0.23835 0.24071 0.24334 0.24608 0.24827 Eigenvalues --- 0.24981 0.25002 0.25380 0.25933 0.27243 Eigenvalues --- 0.28473 0.30127 0.30425 0.31013 0.32580 Eigenvalues --- 0.32941 0.33330 0.34105 0.34674 0.34936 Eigenvalues --- 0.35016 0.35114 0.35222 0.35316 0.35365 Eigenvalues --- 0.35400 0.35427 0.35522 0.35666 0.35764 Eigenvalues --- 0.35959 0.36009 0.36494 0.38039 0.40803 Eigenvalues --- 0.41969 0.42535 0.44468 0.45799 0.46425 Eigenvalues --- 0.46824 0.47615 0.47970 0.49300 0.49632 Eigenvalues --- 0.50347 0.51300 0.52123 0.52993 0.54278 Eigenvalues --- 0.55620 0.56163 0.57054 0.58612 0.60222 Eigenvalues --- 0.64152 0.65320 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.77285848D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61655 -0.61655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020294 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 3.29367 -0.00000 -0.00002 0.00000 -0.00002 3.29366 R2 3.24106 0.00000 0.00001 0.00000 0.00001 3.24107 R3 2.53468 -0.00001 0.00001 -0.00001 -0.00000 2.53467 R4 2.55309 0.00001 -0.00000 0.00001 0.00001 2.55310 R5 1.84779 0.00001 0.00003 0.00001 0.00004 1.84783 R6 2.60214 -0.00000 -0.00003 -0.00000 -0.00003 2.60211 R7 2.55902 -0.00000 -0.00001 -0.00000 -0.00002 2.55900 R8 2.49713 -0.00001 -0.00001 -0.00001 -0.00002 2.49711 R9 2.56003 0.00001 0.00000 0.00001 0.00001 2.56004 R10 2.49690 -0.00000 0.00001 0.00000 0.00001 2.49691 R11 2.53507 0.00001 0.00001 0.00001 0.00002 2.53509 R12 2.74504 -0.00000 -0.00000 -0.00000 -0.00001 2.74504 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60152 0.00001 -0.00000 0.00001 0.00000 2.60152 R15 2.19129 0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86808 0.00000 -0.00000 0.00000 -0.00000 2.86808 R19 2.05356 0.00000 -0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00001 -0.00000 0.00000 2.06604 R21 2.95751 -0.00001 0.00005 -0.00002 0.00004 2.95755 R22 2.78117 0.00000 -0.00000 0.00000 -0.00000 2.78116 R23 2.80195 -0.00000 0.00000 -0.00001 -0.00000 2.80194 R24 2.78281 -0.00001 -0.00001 -0.00002 -0.00003 2.78278 R25 2.98890 0.00000 0.00000 0.00000 0.00001 2.98890 R26 2.54345 0.00001 0.00000 0.00001 0.00001 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74374 -0.00000 -0.00002 0.00000 -0.00002 2.74372 R29 2.54520 0.00000 0.00000 0.00000 0.00001 2.54521 R30 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51853 0.00000 0.00001 -0.00000 0.00001 2.51854 R32 2.79112 0.00000 -0.00000 0.00000 0.00000 2.79113 R33 2.05077 -0.00000 0.00000 -0.00000 0.00000 2.05077 R34 2.58373 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04101 -0.00000 0.00000 -0.00000 0.00000 2.04101 R36 2.78887 -0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64584 0.00000 -0.00000 0.00000 -0.00000 2.64584 R38 2.64491 0.00001 -0.00000 0.00001 0.00001 2.64492 R39 2.61824 -0.00001 -0.00000 -0.00001 -0.00001 2.61823 R40 2.04943 -0.00000 0.00001 -0.00000 0.00000 2.04943 R41 2.64442 0.00001 0.00000 0.00001 0.00001 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R43 2.64336 0.00000 -0.00000 0.00000 0.00000 2.64336 R44 2.71318 -0.00001 0.00000 -0.00001 -0.00001 2.71317 R45 2.61930 -0.00001 -0.00000 -0.00001 -0.00001 2.61930 R46 2.04870 0.00000 0.00001 0.00000 0.00001 2.04871 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55299 0.00001 0.00001 0.00001 0.00002 1.55301 A2 1.86611 -0.00000 -0.00000 0.00000 -0.00000 1.86611 A3 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2.66660 D73 2.75178 -0.00000 -0.00006 -0.00002 -0.00008 2.75170 D74 -0.25901 -0.00000 -0.00007 0.00000 -0.00006 -0.25907 D75 -0.08174 -0.00000 -0.00009 -0.00010 -0.00019 -0.08193 D76 3.04508 -0.00000 -0.00011 -0.00006 -0.00017 3.04491 D77 1.24728 -0.00000 -0.00006 -0.00010 -0.00016 1.24712 D78 -1.90908 -0.00000 -0.00008 -0.00006 -0.00014 -1.90923 D79 -2.69561 -0.00000 -0.00005 -0.00009 -0.00015 -2.69575 D80 0.43121 -0.00000 -0.00008 -0.00005 -0.00013 0.43108 D81 0.00909 -0.00000 0.00006 -0.00010 -0.00004 0.00905 D82 3.13977 -0.00000 0.00004 -0.00006 -0.00002 3.13976 D83 -3.12019 -0.00000 0.00001 -0.00002 -0.00001 -3.12020 D84 0.01049 0.00000 -0.00001 0.00002 0.00002 0.01051 D85 -2.95266 0.00000 0.00003 0.00007 0.00009 -2.95256 D86 0.18965 0.00000 0.00004 0.00006 0.00010 0.18975 D87 0.20030 -0.00000 0.00004 0.00002 0.00006 0.20036 D88 -2.94058 0.00000 0.00005 0.00002 0.00007 -2.94051 D89 -3.13184 0.00000 0.00001 0.00000 0.00001 -3.13183 D90 0.02275 0.00000 0.00001 0.00001 0.00002 0.02277 D91 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D92 -3.11955 0.00000 0.00000 0.00001 0.00001 -3.11954 D93 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D94 -0.00703 -0.00000 -0.00001 -0.00000 -0.00001 -0.00704 D95 -0.00714 -0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D96 3.13526 -0.00000 -0.00000 -0.00000 -0.00001 3.13526 D97 -0.00476 0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12403 -0.00000 -0.00000 -0.00000 -0.00001 3.12402 D100 -0.01121 -0.00000 -0.00000 -0.00000 -0.00001 -0.01122 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00001 -0.00153 D102 -3.13955 -0.00000 -0.00000 -0.00001 -0.00001 -3.13956 D103 3.13374 -0.00000 -0.00000 -0.00000 -0.00001 3.13374 D104 -0.00428 -0.00000 -0.00000 -0.00001 -0.00001 -0.00429 D105 0.00340 0.00000 0.00000 0.00001 0.00001 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D108 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00187 0.00000 0.00000 0.00000 0.00001 0.00188 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001174 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-6.357918D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678709 5.265525 7.283764 2 9 0 -1.111013 8.030071 3.893287 3 9 0 3.897649 9.709650 3.962244 4 8 0 3.114853 5.645464 4.846698 5 1 0 3.305107 5.419909 3.914456 6 7 0 5.271476 7.433279 0.934464 7 7 0 4.407181 6.016464 2.457870 8 7 0 4.979481 7.079143 3.073039 9 7 0 2.051375 7.512308 8.467061 10 7 0 -0.487302 9.388772 15.400238 11 6 0 4.605966 6.279425 1.178345 12 6 0 5.483546 7.910203 2.148426 13 6 0 4.950108 7.183645 4.521588 14 6 0 3.545637 6.938643 5.042084 15 6 0 2.435224 8.036237 4.933892 16 6 0 1.072741 7.564837 4.587636 17 6 0 0.123303 8.443679 4.216481 18 6 0 0.363825 9.863892 4.398679 19 6 0 1.651517 10.255427 4.347747 20 6 0 2.672539 9.404147 4.442960 21 6 0 3.087312 7.561317 6.294362 22 6 0 2.308027 6.889357 7.353945 23 6 0 1.028580 5.482282 8.856000 24 6 0 1.325972 6.727817 9.335147 25 6 0 0.937927 7.282038 10.646732 26 6 0 0.400790 6.470026 11.652940 27 6 0 0.030496 7.007065 12.875273 28 6 0 0.199563 8.375945 13.111544 29 6 0 0.742100 9.196149 12.116766 30 6 0 1.107041 8.648725 10.896791 31 6 0 -0.180355 8.936589 14.377525 32 1 0 4.258140 5.613994 0.401855 33 1 0 5.981726 8.834127 2.400701 34 1 0 0.846897 6.508632 4.652307 35 1 0 -0.457967 10.489232 4.741776 36 1 0 3.723119 8.338473 6.706050 37 1 0 0.462066 4.693525 9.328700 38 1 0 0.278773 5.404590 11.491302 39 1 0 -0.383326 6.371625 13.649936 40 1 0 0.873714 10.256124 12.302424 41 1 0 1.528086 9.277092 10.121142 42 1 0 5.325034 8.165579 4.797545 43 1 0 5.599361 6.414973 4.949278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188506 0.000000 3 F 5.975487 5.283222 0.000000 4 O 2.854147 4.945026 4.232333 0.000000 5 H 3.744495 5.129864 4.330735 0.977828 0.000000 6 N 7.610567 7.060237 4.029480 4.811744 4.098855 7 N 5.594437 6.046941 4.020248 2.741214 1.921481 8 N 5.649293 6.218616 2.980036 2.945869 2.502912 9 N 2.566535 5.584638 5.341388 4.209884 5.164900 10 N 9.357880 11.603664 12.253917 11.762869 12.730178 11 C 6.846384 6.566545 4.474176 4.010255 3.149175 12 C 6.916849 6.822544 3.007160 4.245046 3.750469 13 C 4.691572 6.152104 2.793070 2.416580 2.487046 14 C 3.363015 4.918876 2.994737 1.376976 1.906818 15 C 3.710938 3.695767 2.425510 2.487026 2.939578 16 C 3.594876 2.338236 3.601589 2.814485 3.168176 17 C 4.682753 1.341291 3.989111 4.144460 4.399804 18 C 5.585482 2.406962 3.564012 5.056087 5.351130 19 C 5.789651 3.576355 2.343415 4.862311 5.128775 20 C 5.117231 4.062695 1.351043 3.806093 4.068613 21 C 2.869449 4.859097 3.272730 2.401455 3.208897 22 C 1.742928 4.996721 4.688772 2.912821 3.870856 23 C 1.715102 5.974747 7.074677 4.522573 5.441077 24 C 2.543795 6.103163 6.661302 4.951541 5.917051 25 C 3.990568 7.096952 7.702963 6.407634 7.375270 26 C 4.708885 8.058009 9.048204 7.373667 8.331983 27 C 6.083957 9.111842 10.084688 8.707768 9.671524 28 C 6.769461 9.317376 9.958127 9.179440 10.147363 29 C 6.299599 8.509957 8.758847 8.431560 9.386526 30 C 4.982650 7.372351 7.549901 7.046595 8.000609 31 C 8.200871 10.564429 11.211862 10.607854 11.575461 32 H 7.357687 6.845095 5.438816 4.589632 3.644764 33 H 7.422612 7.292548 2.747423 4.936541 4.594848 34 H 3.026846 2.593125 4.475466 2.434435 2.787927 35 H 6.189847 2.682140 4.492973 6.019812 6.367356 36 H 3.735823 5.601391 3.072306 3.328585 4.060264 37 H 2.447278 6.568930 8.109476 5.294508 6.158292 38 H 4.436500 8.158094 9.397688 7.228564 8.158893 39 H 6.782595 9.923315 11.104979 9.500609 10.454180 40 H 7.123275 8.922334 8.888275 9.048135 9.982918 41 H 4.915900 6.877942 6.613166 6.597448 7.520546 42 H 5.280841 6.500673 2.262590 3.352357 3.521172 43 H 4.705589 6.982319 3.837311 2.602969 2.706401 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187275 1.354713 0.000000 9 N 8.192393 6.625538 6.152797 0.000000 10 N 15.692230 14.241957 13.681372 7.618067 0.000000 11 C 1.354164 1.321306 2.090198 7.821210 15.423089 12 C 1.321413 2.200128 1.341510 7.201615 14.609850 13 C 3.610132 2.432286 1.452611 4.906876 12.360139 14 C 4.482826 2.875907 2.439834 3.780526 11.382402 15 C 4.939970 3.754835 3.294245 3.592371 10.950567 16 C 5.567076 4.248747 4.218118 4.001303 11.075777 17 C 6.188393 5.228354 5.172222 4.759448 11.240217 18 C 6.480254 5.909160 5.551255 4.992945 11.044657 19 C 5.720063 5.397604 4.773783 4.965213 11.290846 20 C 4.790442 4.292548 3.550255 4.489798 11.403805 21 C 5.789255 4.341348 3.766925 2.407527 9.951604 22 C 7.091375 5.398142 5.049638 1.301140 8.877149 23 C 9.195612 7.255092 7.183469 2.306163 7.770819 24 C 9.307854 7.569466 7.258482 1.376666 6.866875 25 C 10.636289 8.983032 8.586976 2.458405 5.391236 26 C 11.812585 10.040229 9.744236 3.736390 4.832187 27 C 13.047315 11.342793 10.980958 4.875608 3.509429 28 C 13.224756 11.694955 11.193788 5.074080 2.595328 29 C 12.192900 10.809139 10.209119 4.227276 3.511371 30 C 10.865899 9.435842 8.869638 2.843729 4.834319 31 C 14.584179 13.101558 12.564451 6.476325 1.159581 32 H 2.149493 2.100331 3.130849 8.574436 16.177752 33 H 2.148646 3.228264 2.129906 7.348169 14.530792 34 H 5.852710 4.211105 4.460698 4.124377 11.206843 35 H 7.527349 6.992249 6.631684 5.388564 10.715162 36 H 6.043839 4.889448 4.045136 2.564846 9.716979 37 H 10.054843 8.032585 8.076603 3.348710 7.733706 38 H 11.852826 9.950932 9.786110 4.090309 5.633859 39 H 13.956615 12.179386 11.879859 5.838760 3.489634 40 H 12.511565 11.286069 10.589244 4.860599 3.493010 41 H 10.089978 8.811733 8.149777 2.474728 5.651824 42 H 3.932241 3.306846 2.067286 4.960742 12.153047 43 H 4.154899 2.790559 2.084622 5.115383 12.454457 11 12 13 14 15 11 C 0.000000 12 C 2.090608 0.000000 13 C 3.480420 2.538571 0.000000 14 C 4.060462 3.615616 1.517722 0.000000 15 C 4.680026 4.131219 2.687294 1.565067 0.000000 16 C 5.075354 5.052150 3.896619 2.591111 1.482724 17 C 5.831683 5.770064 4.997881 3.828723 2.454723 18 C 6.419869 5.923857 5.313457 4.369780 2.813800 19 C 5.880686 5.002153 4.510739 3.882119 2.425400 20 C 4.915256 3.924094 3.181844 2.683274 1.472586 21 C 5.488460 4.801296 2.599110 1.471729 1.581660 22 C 6.617445 6.182513 3.884513 2.622748 2.681076 23 C 8.507615 8.410295 6.087704 4.796094 4.887153 24 C 8.803002 8.386442 6.042556 4.837535 4.723712 25 C 10.203436 9.658076 7.322886 6.191134 5.953760 26 C 11.288799 10.874019 8.488918 7.335740 7.192882 27 C 12.581038 12.067172 9.696278 8.586020 8.361067 28 C 12.892363 12.178971 9.888204 8.853147 8.484549 29 C 11.961847 11.113179 8.913149 7.937712 7.470324 30 C 10.597370 9.809846 7.586753 6.568768 6.139656 31 C 14.289428 13.516069 11.248732 10.248184 9.840432 32 H 1.080147 3.134439 4.462603 4.877918 5.452490 33 H 3.148551 1.079566 2.878627 4.062548 4.430729 34 H 5.123626 5.452736 4.160417 2.760441 2.221633 35 H 7.487585 6.976992 6.342134 5.359637 3.797979 36 H 5.964447 4.904534 2.758804 2.181698 2.211463 37 H 9.279832 9.333735 7.032179 5.737948 5.863567 38 H 11.218156 10.984402 8.576906 7.390408 7.387522 39 H 13.432875 13.002774 10.603378 9.479102 9.310456 40 H 12.389067 11.395506 9.305833 8.417683 7.852482 41 H 9.921340 9.004346 6.888233 5.944382 5.410193 42 H 4.144061 2.666115 1.086700 2.175184 2.895915 43 H 3.901942 3.177090 1.093300 2.121468 3.555348 16 17 18 19 20 16 C 0.000000 17 C 1.345939 0.000000 18 C 2.413281 1.451914 0.000000 19 C 2.762572 2.373837 1.346864 0.000000 20 C 2.441996 2.733568 2.354461 1.332753 0.000000 21 C 2.640345 3.725788 4.038916 3.620642 2.644948 22 C 3.103976 4.127059 4.621837 4.560555 3.864048 23 C 4.749517 5.578040 6.285548 6.595097 6.128502 24 C 4.827379 5.530944 5.927007 6.117530 5.736678 25 C 6.067190 6.584918 6.784816 7.001961 6.782257 26 C 7.181132 7.698911 8.008995 8.322225 8.108866 27 C 8.371518 8.777651 8.951269 9.268132 9.155888 28 C 8.606819 8.895648 8.840530 9.079909 9.072879 29 C 7.710921 7.960127 7.756148 7.893463 7.915626 30 C 6.401674 6.755466 6.652402 6.765199 6.683814 31 C 9.964632 10.177524 10.036603 10.280640 10.346652 32 H 5.610108 6.297250 7.014409 6.626269 5.762805 33 H 5.521948 6.145781 6.050879 4.955985 3.930199 34 H 1.082015 2.111383 3.399332 3.844300 3.429403 35 H 3.304378 2.190456 1.088167 2.158667 3.326675 36 H 3.480043 4.378093 4.351520 3.678022 2.713108 37 H 5.576293 6.349268 7.144750 7.560386 7.137689 38 H 7.277201 7.885636 8.378419 8.743308 8.450189 39 H 9.255764 9.671616 9.916648 10.283736 10.163803 40 H 8.173163 8.320490 7.929881 7.992613 8.107577 41 H 5.810237 6.126420 5.869107 5.857002 5.793761 42 H 4.299645 5.241467 5.258988 4.250237 2.948816 43 H 4.684363 5.885562 6.293571 5.540433 4.214001 21 22 23 24 25 21 C 0.000000 22 C 1.477000 0.000000 23 C 3.888798 2.423431 0.000000 24 C 3.611566 2.217136 1.367254 0.000000 25 C 4.862198 3.588011 2.540485 1.475803 0.000000 26 C 6.092838 4.721732 3.031936 2.508901 1.400120 27 C 7.277341 5.973782 4.413127 3.780043 2.421866 28 C 7.448266 6.309161 5.212505 4.271568 2.795910 29 C 6.486376 5.518866 4.950502 3.764435 2.421398 30 C 5.127014 4.133945 3.767936 2.485266 1.399629 31 C 8.826468 7.727476 6.624274 5.707300 4.231656 32 H 6.315422 7.332192 9.050965 9.467942 10.897875 33 H 5.015803 6.466283 8.799966 8.613891 9.790092 34 H 2.970514 3.094948 4.330986 4.712383 6.044798 35 H 4.853062 5.237676 6.648775 6.199173 6.863171 36 H 1.085223 2.126544 4.476679 3.905467 4.939871 37 H 4.931871 3.482659 1.080056 2.210140 2.943476 38 H 6.288684 4.841501 2.740997 2.737985 2.161619 39 H 8.219803 6.866654 5.076045 4.654673 3.404967 40 H 6.946856 6.154658 5.889940 4.632302 3.404501 41 H 4.474295 3.737241 4.031213 2.675339 2.145874 42 H 2.759166 4.155268 6.490813 6.216871 7.364804 43 H 3.071441 4.103698 6.084770 6.131523 7.412270 26 27 28 29 30 26 C 0.000000 27 C 1.385506 0.000000 28 C 2.408432 1.399371 0.000000 29 C 2.786283 2.423593 1.398808 0.000000 30 C 2.411904 2.787182 2.408953 1.386071 0.000000 31 C 3.720891 2.454441 1.435747 2.455470 3.722334 32 H 11.924716 13.243858 13.624852 12.744940 11.370255 33 H 11.060730 12.184906 12.180537 11.044756 9.796962 34 H 7.014939 8.278413 8.687036 7.934222 6.606153 35 H 8.040875 8.861031 8.657444 7.583054 6.612180 36 H 6.245053 7.312142 7.310759 6.236820 4.949993 37 H 2.926055 4.256395 5.285738 5.303334 4.303313 38 H 1.084513 2.131888 3.385323 3.870633 3.400571 39 H 2.147677 1.084037 2.155673 3.405162 3.871200 40 H 3.870404 3.405225 2.155047 1.084130 2.148018 41 H 3.390697 3.870534 3.394045 2.146355 1.083400 42 H 8.609270 9.727486 9.769201 8.696916 7.431399 43 H 8.483351 9.704855 9.981272 9.093998 7.780970 31 32 33 34 35 31 C 0.000000 32 H 15.035267 0.000000 33 H 13.469449 4.163580 0.000000 34 H 10.076215 5.522979 6.069936 0.000000 35 H 9.763987 8.052609 7.049088 4.189970 0.000000 36 H 8.628232 6.888535 4.887024 3.979804 5.095647 37 H 6.626230 9.744024 9.777955 5.031040 7.448259 38 H 4.584332 11.783677 11.266074 6.950794 8.482481 39 H 2.673878 14.058053 13.157625 9.082376 9.814050 40 H 2.675497 13.214661 11.232007 8.518727 7.680568 41 H 4.599078 10.739461 8.923919 6.167378 5.860996 42 H 11.076091 5.193355 2.573531 4.777058 6.232622 43 H 11.342641 4.808274 3.534651 4.762655 7.303004 36 37 38 39 40 36 H 0.000000 37 H 5.549631 0.000000 38 H 6.585577 2.283868 0.000000 39 H 8.303550 4.712089 2.456264 0.000000 40 H 6.566270 6.320996 4.954721 4.299450 0.000000 41 H 4.166777 4.772154 4.293530 4.954556 2.478850 42 H 2.497682 7.498999 8.825769 10.684965 8.972616 43 H 3.210355 6.966672 8.492797 10.559161 9.547509 41 42 43 41 H 0.000000 42 H 6.632719 0.000000 43 H 7.177408 1.778454 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242006 0.0642027 0.0618384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3035514272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2694559631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000354 0.000210 -0.000147 Rot= 1.000000 -0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2138 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2424 2001. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534073 A.U. after 6 cycles NFock= 6 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 0.000001580 -0.000003602 0.000001850 2 9 0.000007372 0.000002147 0.000001995 3 9 0.000005830 0.000003174 -0.000001762 4 8 0.000001152 -0.000005163 -0.000007442 5 1 -0.000000786 0.000001888 0.000007223 6 7 0.000006791 0.000001952 0.000002055 7 7 0.000000352 0.000000331 -0.000004987 8 7 0.000007083 0.000008523 0.000008283 9 7 0.000003312 0.000002504 0.000000425 10 7 -0.000002814 -0.000000779 0.000003598 11 6 -0.000003296 -0.000002249 -0.000001918 12 6 -0.000007361 0.000003253 -0.000010488 13 6 0.000006608 0.000000439 -0.000003123 14 6 -0.000006929 0.000004886 0.000007773 15 6 0.000006794 -0.000001223 -0.000009346 16 6 0.000003961 0.000000518 0.000002002 17 6 -0.000012792 -0.000008315 -0.000003777 18 6 -0.000001269 0.000003686 0.000002496 19 6 0.000003530 0.000001248 -0.000001605 20 6 -0.000015681 -0.000006029 0.000005708 21 6 0.000001902 0.000001847 0.000000979 22 6 0.000000155 0.000004458 -0.000000704 23 6 -0.000002805 -0.000004469 -0.000001973 24 6 0.000001424 -0.000002580 0.000001782 25 6 -0.000000406 -0.000003664 -0.000001650 26 6 -0.000000838 -0.000005007 0.000002492 27 6 -0.000001117 -0.000006119 0.000001021 28 6 -0.000002259 0.000000035 0.000003987 29 6 0.000001480 0.000003433 -0.000004153 30 6 -0.000000133 0.000006761 0.000002914 31 6 0.000003605 -0.000002081 -0.000008492 32 1 0.000001403 0.000001485 0.000002463 33 1 -0.000001619 -0.000001547 0.000001599 34 1 0.000001119 0.000001003 0.000000054 35 1 -0.000002061 -0.000003882 -0.000000645 36 1 -0.000002803 -0.000001300 0.000000028 37 1 0.000002585 0.000002406 -0.000000341 38 1 0.000001410 0.000002269 0.000001132 39 1 0.000001573 -0.000000627 -0.000001937 40 1 -0.000001286 -0.000001968 -0.000000751 41 1 -0.000001875 -0.000001098 0.000002058 42 1 0.000000658 -0.000000608 0.000000840 43 1 -0.000003553 0.000004067 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015681 RMS 0.000004122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008706 RMS 0.000001980 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.75D-09 DEPred=-6.36D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 9.20D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00379 0.00982 0.01062 0.01125 Eigenvalues --- 0.01335 0.01462 0.01515 0.01702 0.01788 Eigenvalues --- 0.01842 0.01879 0.01940 0.02053 0.02096 Eigenvalues --- 0.02099 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02269 0.02373 Eigenvalues --- 0.02383 0.02479 0.02496 0.02519 0.02558 Eigenvalues --- 0.02697 0.02762 0.02946 0.04232 0.04529 Eigenvalues --- 0.05198 0.05553 0.05916 0.06375 0.06832 Eigenvalues --- 0.08056 0.08854 0.09225 0.10650 0.12113 Eigenvalues --- 0.12926 0.15530 0.15855 0.15977 0.15994 Eigenvalues --- 0.16001 0.16002 0.16007 0.16092 0.16171 Eigenvalues --- 0.16755 0.17297 0.17819 0.20185 0.20939 Eigenvalues --- 0.22000 0.22571 0.22820 0.23121 0.23552 Eigenvalues --- 0.23845 0.24041 0.24344 0.24577 0.24894 Eigenvalues --- 0.24997 0.25001 0.25593 0.26001 0.27480 Eigenvalues --- 0.28081 0.30135 0.30472 0.30925 0.32621 Eigenvalues --- 0.32935 0.33337 0.34288 0.34708 0.34981 Eigenvalues --- 0.35021 0.35080 0.35298 0.35307 0.35381 Eigenvalues --- 0.35406 0.35433 0.35611 0.35670 0.35764 Eigenvalues --- 0.35966 0.36048 0.36893 0.38327 0.40362 Eigenvalues --- 0.41976 0.42544 0.44701 0.45805 0.46434 Eigenvalues --- 0.46898 0.47852 0.48101 0.48992 0.50035 Eigenvalues --- 0.50707 0.51227 0.51776 0.52311 0.54417 Eigenvalues --- 0.54860 0.55748 0.57254 0.57976 0.60283 Eigenvalues --- 0.64370 0.65785 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.70208801D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12423 -0.12423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010473 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 3.29366 0.00000 -0.00000 0.00001 0.00001 3.29366 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53467 -0.00001 -0.00000 -0.00002 -0.00002 2.53466 R4 2.55310 0.00001 0.00000 0.00001 0.00002 2.55312 R5 1.84783 -0.00001 0.00000 -0.00001 -0.00000 1.84783 R6 2.60211 0.00000 -0.00000 0.00001 0.00000 2.60211 R7 2.55900 0.00000 -0.00000 0.00000 -0.00000 2.55900 R8 2.49711 -0.00000 -0.00000 -0.00001 -0.00001 2.49710 R9 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R10 2.49691 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00001 0.00001 2.53510 R12 2.74504 0.00000 -0.00000 0.00000 0.00000 2.74504 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60152 0.00000 0.00000 0.00001 0.00001 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00001 -0.00001 2.04008 R18 2.86808 0.00001 -0.00000 0.00002 0.00002 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06604 -0.00000 0.00000 -0.00001 -0.00001 2.06603 R21 2.95755 -0.00000 0.00000 -0.00002 -0.00002 2.95753 R22 2.78116 -0.00000 -0.00000 -0.00000 -0.00000 2.78116 R23 2.80194 -0.00000 -0.00000 -0.00000 -0.00000 2.80194 R24 2.78278 -0.00000 -0.00000 -0.00001 -0.00001 2.78277 R25 2.98890 0.00000 0.00000 0.00001 0.00001 2.98892 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74372 0.00000 -0.00000 0.00001 0.00001 2.74373 R29 2.54521 0.00000 0.00000 -0.00000 0.00000 2.54521 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00001 -0.00000 2.51853 R32 2.79113 -0.00000 0.00000 -0.00000 -0.00000 2.79113 R33 2.05077 -0.00000 0.00000 -0.00001 -0.00001 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04101 -0.00000 0.00000 -0.00001 -0.00001 2.04101 R36 2.78886 0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64584 0.00000 -0.00000 0.00000 0.00000 2.64585 R38 2.64492 0.00001 0.00000 0.00001 0.00001 2.64493 R39 2.61823 -0.00000 -0.00000 -0.00001 -0.00001 2.61822 R40 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04943 R41 2.64443 0.00000 0.00000 0.00001 0.00001 2.64444 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64336 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71317 -0.00001 -0.00000 -0.00001 -0.00001 2.71316 R45 2.61930 -0.00000 -0.00000 -0.00001 -0.00001 2.61929 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R47 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86611 0.00000 -0.00000 0.00001 0.00001 1.86612 A3 1.79359 -0.00000 0.00000 0.00000 0.00001 1.79359 A4 1.79268 0.00000 -0.00000 0.00001 0.00001 1.79269 A5 1.90891 -0.00001 0.00000 -0.00002 -0.00002 1.90889 A6 2.09522 -0.00000 -0.00000 -0.00001 -0.00001 2.09521 A7 2.27882 0.00001 0.00000 0.00003 0.00003 2.27885 A8 1.95041 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00001 -0.00001 2.00194 A10 2.15762 0.00000 0.00000 0.00001 0.00001 2.15763 A11 2.12362 -0.00000 -0.00000 -0.00000 -0.00000 2.12362 A12 1.92762 0.00000 -0.00000 0.00001 0.00001 1.92762 A13 2.21133 0.00000 -0.00000 0.00001 0.00001 2.21134 A14 2.14422 -0.00000 0.00000 -0.00002 -0.00001 2.14421 A15 1.92739 0.00000 -0.00000 0.00001 0.00001 1.92740 A16 1.88731 -0.00000 -0.00000 0.00001 0.00001 1.88732 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90447 A18 1.95848 0.00000 0.00000 0.00001 0.00001 1.95849 A19 1.87746 -0.00000 -0.00000 -0.00002 -0.00002 1.87744 A20 1.90823 0.00000 -0.00000 -0.00001 -0.00001 1.90823 A21 1.97408 0.00000 0.00000 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2.17354 A40 2.14606 -0.00000 -0.00000 -0.00000 -0.00000 2.14606 A41 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 A42 2.12332 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A43 2.08713 0.00000 0.00000 0.00001 0.00001 2.08713 A44 2.19228 -0.00000 -0.00000 -0.00000 -0.00000 2.19228 A45 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 A46 2.13666 0.00000 0.00000 0.00001 0.00001 2.13667 A47 1.93138 0.00000 0.00000 0.00001 0.00001 1.93139 A48 1.94204 -0.00000 -0.00000 -0.00001 -0.00001 1.94203 A49 1.99247 0.00000 -0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 -0.00000 -0.00000 -0.00000 1.93257 A53 2.10335 0.00000 0.00000 0.00001 0.00001 2.10337 A54 2.24720 -0.00000 0.00000 -0.00001 -0.00001 2.24719 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20976 -0.00000 -0.00000 -0.00000 -0.00001 2.20976 A58 2.11972 -0.00000 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3.14099 A77 3.14170 -0.00000 0.00001 0.00001 0.00002 3.14171 D1 0.00869 0.00000 -0.00001 0.00004 0.00003 0.00872 D2 3.13627 0.00000 -0.00000 0.00001 0.00001 3.13628 D3 -0.00961 -0.00000 0.00001 -0.00004 -0.00004 -0.00964 D4 3.12081 -0.00000 0.00000 -0.00002 -0.00002 3.12079 D5 -0.84510 -0.00000 0.00003 -0.00000 0.00002 -0.84508 D6 1.69791 -0.00000 0.00002 -0.00000 0.00002 1.69792 D7 2.92134 0.00000 0.00002 0.00001 0.00003 2.92136 D8 -0.00836 -0.00000 0.00001 -0.00003 -0.00002 -0.00838 D9 3.13388 -0.00000 0.00000 -0.00002 -0.00002 3.13387 D10 0.00772 0.00000 -0.00001 0.00006 0.00004 0.00776 D11 -3.12827 -0.00000 -0.00000 -0.00002 -0.00002 -3.12829 D12 -0.00026 0.00000 -0.00000 0.00004 0.00003 -0.00022 D13 3.12064 0.00000 -0.00002 0.00006 0.00004 3.12068 D14 0.00545 0.00000 -0.00001 -0.00000 -0.00001 0.00545 D15 -3.13677 -0.00000 0.00000 -0.00002 -0.00001 -3.13679 D16 -0.00498 -0.00000 0.00001 -0.00006 -0.00005 -0.00503 D17 3.13126 0.00000 0.00000 0.00001 0.00001 3.13127 D18 -3.12299 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-0.91101 -0.00000 -0.00001 0.00000 -0.00001 -0.91102 D37 2.86959 -0.00000 -0.00001 0.00000 -0.00000 2.86959 D38 1.56478 -0.00000 -0.00000 -0.00001 -0.00001 1.56476 D39 -0.03781 -0.00000 0.00000 0.00001 0.00002 -0.03779 D40 -2.58586 -0.00000 0.00001 -0.00004 -0.00003 -2.58589 D41 2.45201 -0.00000 -0.00000 0.00001 0.00001 2.45202 D42 -0.09604 -0.00000 0.00000 -0.00004 -0.00004 -0.09608 D43 0.07604 0.00000 0.00001 -0.00000 0.00001 0.07605 D44 2.66661 -0.00000 0.00000 -0.00001 -0.00001 2.66661 D45 -2.38883 0.00000 -0.00000 0.00001 0.00001 -2.38882 D46 0.20174 0.00000 -0.00001 0.00000 -0.00000 0.20174 D47 -2.91241 -0.00000 0.00001 -0.00006 -0.00005 -2.91246 D48 0.24624 -0.00000 0.00001 -0.00005 -0.00004 0.24620 D49 -0.29183 0.00000 0.00000 -0.00000 -0.00000 -0.29183 D50 2.86681 0.00000 0.00000 0.00001 0.00001 2.86682 D51 2.25881 -0.00000 0.00001 -0.00006 -0.00005 2.25876 D52 -0.86573 -0.00000 0.00001 -0.00005 -0.00004 -0.86577 D53 0.08918 -0.00000 -0.00000 0.00004 0.00004 0.08922 D54 3.10427 0.00000 -0.00000 0.00006 0.00006 3.10433 D55 -2.48426 -0.00000 0.00000 -0.00001 -0.00001 -2.48427 D56 0.53083 -0.00000 0.00000 0.00001 0.00001 0.53084 D57 1.25485 0.00000 -0.00000 0.00004 0.00004 1.25489 D58 -2.01325 0.00000 -0.00000 0.00006 0.00006 -2.01319 D59 -0.21486 0.00000 -0.00000 0.00002 0.00002 -0.21484 D60 -2.55936 0.00000 -0.00000 0.00002 0.00001 -2.55935 D61 2.28510 -0.00000 0.00000 -0.00003 -0.00003 2.28507 D62 -0.05941 -0.00000 0.00000 -0.00004 -0.00004 -0.05945 D63 3.13490 -0.00000 -0.00000 0.00000 0.00000 3.13490 D64 -0.20087 -0.00000 0.00000 -0.00001 -0.00000 -0.20087 D65 -0.02395 -0.00000 -0.00000 -0.00001 -0.00001 -0.02396 D66 2.92347 -0.00000 0.00000 -0.00002 -0.00002 2.92345 D67 -2.82827 -0.00000 -0.00000 0.00000 -0.00000 -2.82827 D68 0.50640 -0.00000 -0.00001 -0.00000 -0.00001 0.50639 D69 0.50362 -0.00000 -0.00001 0.00001 0.00000 0.50362 D70 -2.44489 -0.00000 -0.00001 0.00001 -0.00001 -2.44490 D71 -0.26876 -0.00000 0.00001 -0.00000 0.00001 -0.26875 D72 2.66660 -0.00000 0.00002 -0.00000 0.00002 2.66662 D73 2.75170 0.00000 -0.00001 0.00002 0.00001 2.75170 D74 -0.25907 -0.00000 -0.00001 -0.00001 -0.00002 -0.25909 D75 -0.08193 0.00000 -0.00002 -0.00005 -0.00008 -0.08201 D76 3.04491 -0.00000 -0.00002 -0.00008 -0.00010 3.04481 D77 1.24712 -0.00000 -0.00002 -0.00007 -0.00009 1.24703 D78 -1.90923 -0.00000 -0.00002 -0.00009 -0.00011 -1.90934 D79 -2.69575 -0.00000 -0.00002 -0.00005 -0.00007 -2.69582 D80 0.43108 -0.00000 -0.00002 -0.00008 -0.00010 0.43099 D81 0.00905 0.00000 -0.00001 0.00004 0.00003 0.00908 D82 3.13976 0.00000 -0.00000 0.00002 0.00002 3.13978 D83 -3.12020 0.00000 -0.00000 0.00001 0.00001 -3.12019 D84 0.01051 -0.00000 0.00000 -0.00001 -0.00000 0.01051 D85 -2.95256 -0.00000 0.00001 -0.00000 0.00001 -2.95256 D86 0.18975 -0.00000 0.00001 -0.00001 0.00000 0.18975 D87 0.20036 0.00000 0.00001 0.00001 0.00002 0.20038 D88 -2.94051 0.00000 0.00001 0.00001 0.00002 -2.94049 D89 -3.13183 -0.00000 0.00000 -0.00000 0.00000 -3.13183 D90 0.02277 0.00000 0.00000 0.00000 0.00000 0.02277 D91 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 D92 -3.11954 0.00000 0.00000 0.00000 0.00001 -3.11953 D93 3.13375 0.00000 -0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 -0.00000 0.00000 0.00000 -0.00704 D95 -0.00714 -0.00000 -0.00000 -0.00000 -0.00000 -0.00714 D96 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12402 -0.00000 -0.00000 -0.00000 -0.00000 3.12402 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.038971D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678565 5.265623 7.283699 2 9 0 -1.111046 8.030043 3.893195 3 9 0 3.897581 9.709721 3.962205 4 8 0 3.114838 5.645503 4.846717 5 1 0 3.305139 5.419913 3.914493 6 7 0 5.271625 7.433146 0.934485 7 7 0 4.407292 6.016411 2.457931 8 7 0 4.979524 7.079150 3.073074 9 7 0 2.051340 7.512358 8.467056 10 7 0 -0.487130 9.388631 15.400359 11 6 0 4.606143 6.279284 1.178398 12 6 0 5.483579 7.910177 2.148420 13 6 0 4.950092 7.183702 4.521620 14 6 0 3.545600 6.938695 5.042084 15 6 0 2.435183 8.036265 4.933823 16 6 0 1.072714 7.564838 4.587553 17 6 0 0.123255 8.443660 4.216398 18 6 0 0.363746 9.863880 4.398620 19 6 0 1.651430 10.255443 4.347703 20 6 0 2.672464 9.404179 4.442905 21 6 0 3.087235 7.561390 6.294335 22 6 0 2.307939 6.889436 7.353912 23 6 0 1.028444 5.482364 8.855940 24 6 0 1.325918 6.727865 9.335129 25 6 0 0.937921 7.282054 10.646741 26 6 0 0.400774 6.470021 11.652931 27 6 0 0.030526 7.007028 12.875288 28 6 0 0.199650 8.375897 13.111604 29 6 0 0.742201 9.196120 12.116846 30 6 0 1.107095 8.648730 10.896848 31 6 0 -0.180224 8.936505 14.377608 32 1 0 4.258392 5.613779 0.401941 33 1 0 5.981715 8.834130 2.400665 34 1 0 0.846892 6.508630 4.652224 35 1 0 -0.458073 10.489187 4.741709 36 1 0 3.723016 8.338559 6.706031 37 1 0 0.461892 4.693631 9.328627 38 1 0 0.278717 5.404598 11.491258 39 1 0 -0.383303 6.371574 13.649934 40 1 0 0.873860 10.256083 12.302542 41 1 0 1.528148 9.277110 10.121217 42 1 0 5.325010 8.165640 4.797567 43 1 0 5.599321 6.415047 4.949366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188397 0.000000 3 F 5.975480 5.283220 0.000000 4 O 2.854133 4.945031 4.232366 0.000000 5 H 3.744476 5.129904 4.330787 0.977827 0.000000 6 N 7.610569 7.060364 4.029626 4.811752 4.098856 7 N 5.594433 6.047045 4.020347 2.741224 1.921490 8 N 5.649299 6.218668 2.980111 2.945879 2.502922 9 N 2.566537 5.584701 5.341413 4.209874 5.164898 10 N 9.357863 11.603873 12.253985 11.762846 12.730167 11 C 6.846380 6.566698 4.474320 4.010265 3.149181 12 C 6.916855 6.822586 3.007252 4.245054 3.750470 13 C 4.691588 6.152121 2.793116 2.416588 2.487051 14 C 3.363009 4.918876 2.994764 1.376979 1.906825 15 C 3.710910 3.695765 2.425511 2.487019 2.939584 16 C 3.594808 2.338238 3.601591 2.814477 3.168190 17 C 4.682654 1.341282 3.989118 4.144461 4.399838 18 C 5.585374 2.406953 3.564016 5.056086 5.351169 19 C 5.789569 3.576347 2.343419 4.862317 5.128817 20 C 5.117186 4.062681 1.351051 3.806101 4.068645 21 C 2.869449 4.859081 3.272738 2.401455 3.208902 22 C 1.742931 4.996699 4.688779 2.912814 3.870854 23 C 1.715102 5.974689 7.074682 4.522557 5.441060 24 C 2.543792 6.103204 6.661323 4.951524 5.917039 25 C 3.990564 7.097051 7.702998 6.407617 7.375260 26 C 4.708876 8.058087 9.048236 7.373637 8.331956 27 C 6.083945 9.111956 10.084726 8.707737 9.671498 28 C 6.769451 9.317543 9.958176 9.179419 10.147352 29 C 6.299595 8.510152 8.758903 8.431552 9.386532 30 C 4.982654 7.372521 7.549952 7.046595 8.000621 31 C 8.200855 10.564611 11.211912 10.607828 11.575446 32 H 7.357670 6.845294 5.438971 4.589635 3.644763 33 H 7.422625 7.292561 2.747487 4.936547 4.594846 34 H 3.026782 2.593133 4.475468 2.434420 2.787926 35 H 6.189714 2.682115 4.492985 6.019801 6.367384 36 H 3.735829 5.601373 3.072319 3.328586 4.060271 37 H 2.447284 6.568843 8.109476 5.294498 6.158278 38 H 4.436490 8.158123 9.397707 7.228524 8.158850 39 H 6.782579 9.923411 11.105012 9.500569 10.454142 40 H 7.123273 8.922568 8.888342 9.048136 9.982936 41 H 4.915909 6.878138 6.613229 6.597463 7.520578 42 H 5.280863 6.500699 2.262647 3.352367 3.521181 43 H 4.705594 6.982315 3.837354 2.602957 2.706385 6 7 8 9 10 6 N 0.000000 7 N 2.252798 0.000000 8 N 2.187281 1.354719 0.000000 9 N 8.192445 6.625554 6.152803 0.000000 10 N 15.692314 14.241969 13.681373 7.618065 0.000000 11 C 1.354163 1.321305 2.090214 7.821255 15.423153 12 C 1.321409 2.200122 1.341515 7.201645 14.609896 13 C 3.610145 2.432285 1.452613 4.906857 12.360099 14 C 4.482858 2.875929 2.439849 3.780521 11.382397 15 C 4.940026 3.754873 3.294257 3.592430 10.950671 16 C 5.567145 4.248803 4.218140 4.001376 11.075925 17 C 6.188523 5.228453 5.172275 4.759510 11.240397 18 C 6.480430 5.909277 5.551324 4.992976 11.044823 19 C 5.720247 5.397722 4.773858 4.965231 11.290970 20 C 4.790576 4.292636 3.550313 4.489831 11.403906 21 C 5.789301 4.341372 3.766940 2.407530 9.951611 22 C 7.091411 5.398156 5.049647 1.301140 8.877145 23 C 9.195628 7.255091 7.183474 2.306170 7.770799 24 C 9.307892 7.569471 7.258483 1.376668 6.866865 25 C 10.636341 8.983040 8.586976 2.458407 5.391227 26 C 11.812616 10.040218 9.744226 3.736392 4.832171 27 C 13.047355 11.342783 10.980946 4.875608 3.509414 28 C 13.224823 11.694964 11.193785 5.074079 2.595322 29 C 12.192988 10.809167 10.209128 4.227276 3.511378 30 C 10.865985 9.435874 8.869652 2.843735 4.834317 31 C 14.584249 13.101563 12.564444 6.476318 1.159582 32 H 2.149498 2.100328 3.130861 8.574483 16.177825 33 H 2.148643 3.228254 2.129900 7.348199 14.530846 34 H 5.852741 4.211135 4.460701 4.124452 11.206981 35 H 7.527535 6.992363 6.631753 5.388588 10.715358 36 H 6.043899 4.889475 4.045158 2.564823 9.716960 37 H 10.054855 8.032583 8.076611 3.348712 7.733667 38 H 11.852831 9.950902 9.786089 4.090310 5.633836 39 H 13.956640 12.179363 11.879838 5.838758 3.489613 40 H 12.511676 11.286112 10.589262 4.860600 3.493027 41 H 10.090088 8.811787 8.149807 2.474738 5.651825 42 H 3.932277 3.306855 2.067293 4.960730 12.153019 43 H 4.154899 2.790536 2.084623 5.115311 12.454330 11 12 13 14 15 11 C 0.000000 12 C 2.090609 0.000000 13 C 3.480431 2.538593 0.000000 14 C 4.060497 3.615636 1.517731 0.000000 15 C 4.680092 4.131233 2.687293 1.565059 0.000000 16 C 5.075441 5.052163 3.896622 2.591104 1.482723 17 C 5.831831 5.770113 4.997900 3.828724 2.454726 18 C 6.420053 5.923938 5.313478 4.369777 2.813799 19 C 5.880872 5.002247 4.510766 3.882121 2.425397 20 C 4.915393 3.924165 3.181871 2.683280 1.472579 21 C 5.488505 4.801326 2.599116 1.471727 1.581668 22 C 6.617477 6.182536 3.884513 2.622743 2.681090 23 C 8.507623 8.410310 6.087709 4.796089 4.887159 24 C 8.803031 8.386465 6.042540 4.837528 4.723757 25 C 10.203476 9.658106 7.322861 6.191128 5.953828 26 C 11.288815 10.874037 8.488888 7.335727 7.192938 27 C 12.581061 12.067193 9.696242 8.586006 8.361135 28 C 12.892415 12.179006 9.888167 8.853140 8.484637 29 C 11.961924 11.113228 8.913116 7.937712 7.470427 30 C 10.597446 9.809896 7.586729 6.568774 6.139755 31 C 14.289481 13.516103 11.248687 10.248172 9.840521 32 H 1.080145 3.134440 4.462607 4.877950 5.452567 33 H 3.148551 1.079563 2.878647 4.062563 4.430730 34 H 5.123674 5.452727 4.160412 2.760430 2.221629 35 H 7.487773 6.977081 6.342154 5.359629 3.797981 36 H 5.964499 4.904581 2.758815 2.181700 2.211474 37 H 9.279835 9.333749 7.032191 5.737946 5.863564 38 H 11.218145 10.984404 8.576876 7.390388 7.387556 39 H 13.432881 13.002785 10.603338 9.479082 9.310513 40 H 12.389166 11.395568 9.305801 8.417690 7.852601 41 H 9.921443 9.004412 6.888218 5.944400 5.410311 42 H 4.144091 2.666156 1.086698 2.175196 2.895928 43 H 3.901926 3.177123 1.093296 2.121455 3.555328 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413281 1.451917 0.000000 19 C 2.762571 2.373840 1.346865 0.000000 20 C 2.441987 2.733563 2.354456 1.332750 0.000000 21 C 2.640343 3.725775 4.038884 3.620612 2.644939 22 C 3.103979 4.127039 4.621791 4.560515 3.864036 23 C 4.749503 5.577991 6.285475 6.595042 6.128483 24 C 4.827433 5.530981 5.927013 6.117530 5.736698 25 C 6.067280 6.585007 6.784875 7.002001 6.782303 26 C 7.181204 7.698979 8.009037 8.322254 8.108904 27 C 8.371610 8.777749 8.951343 9.268184 9.155941 28 C 8.606945 8.895792 8.840651 9.079995 9.072955 29 C 7.711068 7.960299 7.756297 7.893570 7.915717 30 C 6.401812 6.755620 6.652528 6.765288 6.683896 31 C 9.964763 10.177680 10.036739 10.280737 10.346732 32 H 5.610216 6.297434 7.014632 6.626487 5.762959 33 H 5.521944 6.145804 6.050932 4.956052 3.930247 34 H 1.082013 2.111382 3.399330 3.844297 3.429392 35 H 3.304375 2.190450 1.088166 2.158675 3.326678 36 H 3.480042 4.378082 4.351488 3.677992 2.713107 37 H 5.576263 6.349195 7.144654 7.560315 7.137659 38 H 7.277239 7.885661 8.378421 8.743307 8.450205 39 H 9.255842 9.671698 9.916708 10.283777 10.163847 40 H 8.173334 8.320697 7.930071 7.992751 8.107688 41 H 5.810399 6.126602 5.869263 5.857115 5.793862 42 H 4.299661 5.241498 5.259022 4.250275 2.948858 43 H 4.684345 5.885559 6.293569 5.540440 4.214013 21 22 23 24 25 21 C 0.000000 22 C 1.477000 0.000000 23 C 3.888802 2.423436 0.000000 24 C 3.611569 2.217136 1.367255 0.000000 25 C 4.862203 3.588011 2.540481 1.475802 0.000000 26 C 6.092840 4.721731 3.031929 2.508900 1.400122 27 C 7.277343 5.973778 4.413117 3.780039 2.421864 28 C 7.448270 6.309157 5.212495 4.271563 2.795905 29 C 6.486383 5.518865 4.950498 3.764433 2.421398 30 C 5.127025 4.133949 3.767939 2.485271 1.399635 31 C 8.826467 7.727467 6.624257 5.707289 4.231646 32 H 6.315466 7.332221 9.050963 9.467969 10.897917 33 H 5.015830 6.466307 8.799988 8.613919 9.790126 34 H 2.970516 3.094962 4.330982 4.712444 6.044890 35 H 4.853025 5.237618 6.648677 6.199167 6.863229 36 H 1.085220 2.126535 4.476681 3.905454 4.939853 37 H 4.931875 3.482664 1.080053 2.210134 2.943461 38 H 6.288683 4.841499 2.740993 2.737984 2.161619 39 H 8.219801 6.866648 5.076033 4.654667 3.404963 40 H 6.946866 6.154659 5.889936 4.632301 3.404501 41 H 4.474313 3.737250 4.031219 2.675347 2.145878 42 H 2.759179 4.155275 6.490827 6.216864 7.364788 43 H 3.071420 4.103667 6.084745 6.131455 7.412181 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408431 1.399375 0.000000 29 C 2.786289 2.423601 1.398811 0.000000 30 C 2.411912 2.787187 2.408950 1.386066 0.000000 31 C 3.720882 2.454437 1.435741 2.455466 3.722324 32 H 11.924728 13.243881 13.624911 12.745029 11.370342 33 H 11.060756 12.184937 12.180577 11.044805 9.797011 34 H 7.015013 8.278504 8.687158 7.934364 6.606289 35 H 8.040914 8.861110 8.657583 7.583227 6.612319 36 H 6.245041 7.312126 7.310736 6.236793 4.949969 37 H 2.926036 4.256370 5.285714 5.303315 4.303303 38 H 1.084511 2.131881 3.385319 3.870635 3.400577 39 H 2.147671 1.084035 2.155677 3.405170 3.871203 40 H 3.870409 3.405232 2.155050 1.084130 2.148012 41 H 3.390703 3.870536 3.394040 2.146347 1.083397 42 H 8.609252 9.727462 9.769172 8.696888 7.431380 43 H 8.483259 9.704749 9.981157 9.093885 7.780872 31 32 33 34 35 31 C 0.000000 32 H 15.035328 0.000000 33 H 13.469489 4.163580 0.000000 34 H 10.076340 5.523043 6.069916 0.000000 35 H 9.764147 8.052840 7.049153 4.189961 0.000000 36 H 8.628204 6.888585 4.887074 3.979805 5.095613 37 H 6.626198 9.744014 9.777977 5.031023 7.448129 38 H 4.584322 11.783655 11.266089 6.950834 8.482472 39 H 2.673878 14.058055 13.157648 9.082452 9.814113 40 H 2.675496 13.214777 11.232066 8.518890 7.680793 41 H 4.599066 10.739579 8.923980 6.167534 5.861170 42 H 11.076056 5.193380 2.573574 4.777065 6.232659 43 H 11.342515 4.808242 3.534695 4.762629 7.302996 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585569 2.283857 0.000000 39 H 8.303534 4.712064 2.456256 0.000000 40 H 6.566241 6.320978 4.954723 4.299457 0.000000 41 H 4.166751 4.772147 4.293535 4.954556 2.478842 42 H 2.497703 7.499018 8.825753 10.684938 8.972588 43 H 3.210341 6.966661 8.492714 10.559051 9.547394 41 42 43 41 H 0.000000 42 H 6.632705 0.000000 43 H 7.177318 1.778445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241959 0.0642020 0.0618381 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2973334332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2632381327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000101 0.000061 -0.000044 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2025 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2483 2430. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534073 A.U. after 5 cycles NFock= 5 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 -0.000000503 -0.000002760 0.000000604 2 9 0.000001926 -0.000001170 0.000000528 3 9 0.000001304 0.000000201 -0.000000614 4 8 0.000002000 -0.000003545 -0.000006470 5 1 -0.000000169 0.000002639 0.000006869 6 7 0.000002833 0.000005569 -0.000002117 7 7 0.000001832 -0.000002969 -0.000000452 8 7 -0.000000075 0.000005115 -0.000000862 9 7 0.000001271 0.000001104 0.000001358 10 7 -0.000002747 -0.000000368 0.000001501 11 6 -0.000001836 0.000000024 0.000005075 12 6 -0.000000324 0.000000166 -0.000002629 13 6 0.000001152 0.000000627 -0.000002332 14 6 -0.000002045 0.000005229 0.000002459 15 6 0.000002885 -0.000001844 -0.000005777 16 6 0.000000402 0.000001618 0.000000900 17 6 -0.000004602 -0.000004525 -0.000001001 18 6 -0.000001468 0.000000335 0.000001153 19 6 0.000000867 0.000003768 -0.000002238 20 6 -0.000005463 -0.000003828 0.000004189 21 6 0.000000391 -0.000000518 0.000001682 22 6 0.000001748 0.000001453 -0.000000238 23 6 0.000001433 -0.000001296 -0.000001707 24 6 0.000000087 -0.000000651 0.000000669 25 6 0.000000065 -0.000000391 -0.000000593 26 6 0.000001057 -0.000002639 -0.000000925 27 6 -0.000000882 -0.000000995 0.000002587 28 6 -0.000001706 -0.000001855 -0.000000162 29 6 -0.000000479 0.000002306 -0.000000026 30 6 -0.000000396 -0.000000512 0.000000112 31 6 0.000002756 -0.000001875 -0.000001926 32 1 0.000001055 0.000001188 0.000001020 33 1 -0.000001081 0.000001052 0.000001116 34 1 0.000000835 -0.000000232 -0.000000590 35 1 -0.000001400 -0.000002562 -0.000000061 36 1 -0.000001584 0.000000497 -0.000000415 37 1 0.000002067 0.000000293 -0.000000153 38 1 0.000001285 0.000000396 0.000000485 39 1 0.000001062 -0.000000720 -0.000000808 40 1 -0.000001426 -0.000001474 -0.000000320 41 1 -0.000001165 -0.000000502 0.000000371 42 1 -0.000000391 0.000001270 0.000000309 43 1 -0.000000569 0.000002382 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006869 RMS 0.000002134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007234 RMS 0.000001084 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= -2.40D-09 DEPred=-2.04D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.42D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00342 0.00935 0.01048 0.01120 Eigenvalues --- 0.01351 0.01463 0.01509 0.01674 0.01788 Eigenvalues --- 0.01848 0.01879 0.01944 0.02064 0.02095 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02216 0.02266 0.02372 Eigenvalues --- 0.02386 0.02465 0.02506 0.02520 0.02557 Eigenvalues --- 0.02675 0.02915 0.03306 0.04281 0.04691 Eigenvalues --- 0.05171 0.05588 0.05861 0.06379 0.06833 Eigenvalues --- 0.08008 0.08824 0.09194 0.10315 0.12214 Eigenvalues --- 0.13009 0.15128 0.15849 0.15979 0.15990 Eigenvalues --- 0.15996 0.16002 0.16006 0.16008 0.16130 Eigenvalues --- 0.16605 0.17429 0.17873 0.20207 0.21019 Eigenvalues --- 0.22017 0.22550 0.22705 0.22972 0.23646 Eigenvalues --- 0.23846 0.24003 0.24349 0.24719 0.24917 Eigenvalues --- 0.24992 0.25004 0.25422 0.25965 0.27304 Eigenvalues --- 0.28783 0.29947 0.30872 0.31109 0.32809 Eigenvalues --- 0.33270 0.33582 0.34358 0.34909 0.35017 Eigenvalues --- 0.35065 0.35080 0.35285 0.35357 0.35381 Eigenvalues --- 0.35412 0.35434 0.35552 0.35724 0.35743 Eigenvalues --- 0.35976 0.36012 0.36951 0.38454 0.40434 Eigenvalues --- 0.41963 0.42546 0.45792 0.46287 0.46561 Eigenvalues --- 0.46735 0.47570 0.48086 0.49301 0.50077 Eigenvalues --- 0.50420 0.50971 0.51557 0.52444 0.54162 Eigenvalues --- 0.55599 0.56570 0.57558 0.58092 0.60594 Eigenvalues --- 0.64413 0.67169 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.55924182D-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= 1.95576561D-03 Quartic linear search produced a step of 0.19156. Iteration 1 RMS(Cart)= 0.00008463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29366 0.00000 0.00000 0.00001 0.00001 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53466 -0.00000 -0.00000 -0.00001 -0.00001 2.53464 R4 2.55312 0.00000 0.00000 0.00001 0.00001 2.55313 R5 1.84783 -0.00001 -0.00000 -0.00001 -0.00001 1.84782 R6 2.60211 0.00000 0.00000 -0.00000 -0.00000 2.60211 R7 2.55900 0.00000 -0.00000 0.00001 0.00001 2.55900 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00001 2.49710 R9 2.56005 -0.00000 0.00000 0.00001 0.00001 2.56006 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74504 -0.00000 0.00000 -0.00001 -0.00000 2.74504 R13 2.45880 0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00001 0.00001 2.86810 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00001 2.06602 R21 2.95753 -0.00000 -0.00000 -0.00000 -0.00001 2.95752 R22 2.78116 -0.00000 -0.00000 -0.00001 -0.00001 2.78115 R23 2.80194 -0.00000 -0.00000 -0.00001 -0.00001 2.80193 R24 2.78277 -0.00000 -0.00000 -0.00001 -0.00002 2.78276 R25 2.98892 0.00000 0.00000 0.00001 0.00002 2.98893 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00001 0.00001 2.54521 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05633 R31 2.51853 0.00000 -0.00000 0.00000 0.00000 2.51854 R32 2.79113 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04101 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00001 2.64493 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64444 -0.00000 0.00000 0.00000 0.00000 2.64444 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00001 2.71315 R45 2.61929 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 -0.00000 0.00000 -0.00000 1.90889 A6 2.09521 -0.00000 -0.00000 -0.00002 -0.00002 2.09519 A7 2.27885 0.00000 0.00001 0.00001 0.00002 2.27887 A8 1.95040 -0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 -0.00000 0.00000 0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00001 2.15764 A11 2.12362 -0.00000 -0.00000 -0.00001 -0.00001 2.12361 A12 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21134 0.00000 0.00000 0.00001 0.00001 2.21135 A14 2.14421 -0.00000 -0.00000 -0.00001 -0.00001 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88732 0.00000 0.00000 0.00001 0.00001 1.88733 A17 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 -0.00000 -0.00000 -0.00001 1.87743 A20 1.90823 0.00000 -0.00000 0.00000 -0.00000 1.90822 A21 1.97408 0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01181 0.00000 -0.00000 0.00000 0.00000 2.01181 A23 2.00496 -0.00000 -0.00000 0.00000 -0.00000 2.00496 A24 2.11722 -0.00000 -0.00000 -0.00001 -0.00001 2.11721 A25 2.10795 -0.00000 -0.00000 0.00001 0.00001 2.10796 A26 2.03213 0.00000 0.00000 0.00000 0.00000 2.03213 A27 2.16541 -0.00000 0.00001 -0.00000 0.00000 2.16541 A28 1.94503 -0.00000 -0.00000 0.00000 0.00000 1.94503 A29 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07630 A30 2.09350 -0.00000 -0.00000 -0.00001 -0.00001 2.09349 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 -0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00001 2.11094 A35 2.07637 0.00000 -0.00000 0.00000 -0.00000 2.07637 A36 2.07972 -0.00000 -0.00000 -0.00000 -0.00000 2.07971 A37 2.02416 0.00000 0.00000 0.00001 0.00001 2.02417 A38 2.06755 -0.00000 -0.00000 -0.00001 -0.00001 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00001 2.17355 A40 2.14606 -0.00000 -0.00000 -0.00002 -0.00002 2.14604 A41 2.06554 -0.00000 -0.00000 -0.00001 -0.00001 2.06552 A42 2.12332 0.00000 -0.00000 -0.00000 -0.00001 2.12331 A43 2.08713 0.00000 0.00000 0.00002 0.00002 2.08715 A44 2.19228 0.00000 -0.00000 0.00000 -0.00000 2.19228 A45 2.03011 -0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13667 0.00000 0.00000 0.00001 0.00001 2.13668 A47 1.93139 -0.00000 0.00000 -0.00000 -0.00000 1.93139 A48 1.94203 -0.00000 -0.00000 -0.00001 -0.00001 1.94202 A49 1.99246 0.00000 -0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 -0.00000 -0.00000 2.19626 A51 2.09437 -0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 0.00000 -0.00000 0.00000 0.00000 1.93257 A53 2.10337 -0.00000 0.00000 0.00001 0.00001 2.10337 A54 2.24719 -0.00000 -0.00000 -0.00001 -0.00001 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20976 -0.00000 -0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 0.00000 -0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 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-3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-8.810762D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678432 5.265695 7.283649 2 9 0 -1.111022 8.030056 3.893039 3 9 0 3.897606 9.709730 3.962228 4 8 0 3.114835 5.645529 4.846737 5 1 0 3.305199 5.419917 3.914536 6 7 0 5.271586 7.433089 0.934504 7 7 0 4.407424 6.016316 2.458013 8 7 0 4.979537 7.079151 3.073109 9 7 0 2.051329 7.512381 8.467069 10 7 0 -0.487072 9.388535 15.400434 11 6 0 4.606214 6.279172 1.178470 12 6 0 5.483504 7.910190 2.148414 13 6 0 4.950084 7.183741 4.521650 14 6 0 3.545584 6.938727 5.042099 15 6 0 2.435169 8.036288 4.933782 16 6 0 1.072713 7.564856 4.587481 17 6 0 0.123263 8.443672 4.216281 18 6 0 0.363751 9.863895 4.398491 19 6 0 1.651436 10.255469 4.347615 20 6 0 2.672458 9.404195 4.442873 21 6 0 3.087185 7.561432 6.294328 22 6 0 2.307879 6.889482 7.353900 23 6 0 1.028340 5.482421 8.855902 24 6 0 1.325881 6.727893 9.335127 25 6 0 0.937921 7.282055 10.646760 26 6 0 0.400801 6.470002 11.652949 27 6 0 0.030584 7.006984 12.875325 28 6 0 0.199717 8.375849 13.111662 29 6 0 0.742243 9.196095 12.116907 30 6 0 1.107105 8.648729 10.896891 31 6 0 -0.180123 8.936430 14.377685 32 1 0 4.258523 5.613597 0.402048 33 1 0 5.981555 8.834196 2.400626 34 1 0 0.846890 6.508651 4.652156 35 1 0 -0.458092 10.489200 4.741526 36 1 0 3.722945 8.338611 6.706032 37 1 0 0.461754 4.693707 9.328578 38 1 0 0.278743 5.404583 11.491260 39 1 0 -0.383224 6.371514 13.649968 40 1 0 0.873908 10.256052 12.302621 41 1 0 1.528138 9.277124 10.121264 42 1 0 5.324991 8.165685 4.797587 43 1 0 5.599306 6.415099 4.949424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188351 0.000000 3 F 5.975451 5.283223 0.000000 4 O 2.854132 4.945036 4.232353 0.000000 5 H 3.744473 5.129941 4.330787 0.977822 0.000000 6 N 7.610519 7.060240 4.029644 4.811706 4.098797 7 N 5.594425 6.047122 4.020433 2.741217 1.921471 8 N 5.649298 6.218635 2.980109 2.945869 2.502892 9 N 2.566541 5.584819 5.341411 4.209868 5.164896 10 N 9.357853 11.604091 12.254024 11.762838 12.730164 11 C 6.846331 6.566678 4.474389 4.010224 3.149130 12 C 6.916832 6.822452 3.007214 4.245023 3.750421 13 C 4.691615 6.152106 2.793078 2.416591 2.487028 14 C 3.363011 4.918873 2.994745 1.376979 1.906821 15 C 3.710891 3.695761 2.425499 2.487017 2.939594 16 C 3.594769 2.338239 3.601589 2.814480 3.168219 17 C 4.682610 1.341276 3.989124 4.144465 4.399871 18 C 5.585335 2.406949 3.564018 5.056086 5.351194 19 C 5.789548 3.576350 2.343423 4.862325 5.128845 20 C 5.117155 4.062671 1.351058 3.806097 4.068657 21 C 2.869451 4.859088 3.272713 2.401452 3.208898 22 C 1.742935 4.996734 4.688759 2.912810 3.870851 23 C 1.715100 5.974725 7.074664 4.522552 5.441056 24 C 2.543791 6.103314 6.661318 4.951516 5.917035 25 C 3.990562 7.097213 7.703006 6.407608 7.375256 26 C 4.708872 8.058262 9.048241 7.373619 8.331940 27 C 6.083940 9.112157 10.084740 8.707720 9.671485 28 C 6.769446 9.317759 9.958201 9.179410 10.147349 29 C 6.299593 8.510361 8.758934 8.431553 9.386541 30 C 4.982655 7.372706 7.549978 7.046599 8.000632 31 C 8.200846 10.564843 11.211940 10.607816 11.575440 32 H 7.357604 6.845312 5.439067 4.589586 3.644710 33 H 7.422599 7.292364 2.747363 4.936510 4.594791 34 H 3.026740 2.593135 4.475464 2.434424 2.787958 35 H 6.189679 2.682096 4.492993 6.019803 6.367409 36 H 3.735838 5.601373 3.072285 3.328583 4.060263 37 H 2.447286 6.568861 8.109455 5.294497 6.158279 38 H 4.436486 8.158279 9.397700 7.228496 8.158824 39 H 6.782571 9.923614 11.105021 9.500544 10.454120 40 H 7.123272 8.922784 8.888384 9.048143 9.982953 41 H 4.915914 6.878309 6.613263 6.597478 7.520602 42 H 5.280894 6.500682 2.262593 3.352371 3.521162 43 H 4.705634 6.982302 3.837307 2.602955 2.706346 6 7 8 9 10 6 N 0.000000 7 N 2.252799 0.000000 8 N 2.187281 1.354723 0.000000 9 N 8.192429 6.625568 6.152796 0.000000 10 N 15.692324 14.241987 13.681375 7.618069 0.000000 11 C 1.354166 1.321303 2.090214 7.821248 15.423163 12 C 1.321406 2.200127 1.341517 7.201630 14.609904 13 C 3.610146 2.432274 1.452610 4.906844 12.360086 14 C 4.482836 2.875953 2.439849 3.780516 11.382398 15 C 4.939974 3.754931 3.294242 3.592482 10.950747 16 C 5.567058 4.248871 4.218117 4.001456 11.076041 17 C 6.188423 5.228537 5.172250 4.759616 11.240576 18 C 6.480345 5.909366 5.551299 4.993082 11.045026 19 C 5.720196 5.397821 4.773847 4.965314 11.291129 20 C 4.790551 4.292726 3.550309 4.489868 11.403991 21 C 5.789283 4.341397 3.766941 2.407531 9.951622 22 C 7.091383 5.398168 5.049644 1.301141 8.877146 23 C 9.195586 7.255083 7.183468 2.306174 7.770785 24 C 9.307866 7.569474 7.258475 1.376670 6.866860 25 C 10.636324 8.983046 8.586968 2.458410 5.391222 26 C 11.812584 10.040204 9.744205 3.736392 4.832163 27 C 13.047333 11.342775 10.980928 4.875608 3.509406 28 C 13.224820 11.694975 11.193778 5.074080 2.595320 29 C 12.193001 10.809198 10.209133 4.227282 3.511381 30 C 10.865995 9.435908 8.869660 2.843744 4.834316 31 C 14.584248 13.101574 12.564435 6.476316 1.159582 32 H 2.149502 2.100321 3.130859 8.574477 16.177837 33 H 2.148644 3.228255 2.129895 7.348170 14.530844 34 H 5.852646 4.211183 4.460677 4.124525 11.207080 35 H 7.527446 6.992451 6.631732 5.388721 10.715625 36 H 6.043906 4.889502 4.045169 2.564802 9.716954 37 H 10.054809 8.032575 8.076608 3.348711 7.733636 38 H 11.852781 9.950867 9.786057 4.090306 5.633825 39 H 13.956606 12.179340 11.879811 5.838755 3.489604 40 H 12.511706 11.286160 10.589277 4.860608 3.493036 41 H 10.090115 8.811842 8.149830 2.474754 5.651825 42 H 3.932297 3.306859 2.067297 4.960723 12.153017 43 H 4.154911 2.790473 2.084619 5.115271 12.454274 11 12 13 14 15 11 C 0.000000 12 C 2.090610 0.000000 13 C 3.480422 2.538604 0.000000 14 C 4.060489 3.615616 1.517735 0.000000 15 C 4.680092 4.131165 2.687283 1.565055 0.000000 16 C 5.075427 5.052066 3.896612 2.591101 1.482720 17 C 5.831827 5.769997 4.997888 3.828723 2.454726 18 C 6.420068 5.923823 5.313460 4.369772 2.813797 19 C 5.880912 5.002155 4.510751 3.882123 2.425405 20 C 4.915435 3.924101 3.181855 2.683273 1.472571 21 C 5.488501 4.801310 2.599122 1.471724 1.581676 22 C 6.617458 6.182517 3.884518 2.622740 2.681107 23 C 8.507582 8.410288 6.087718 4.796086 4.887170 24 C 8.803010 8.386447 6.042533 4.837522 4.723796 25 C 10.203463 9.658093 7.322848 6.191124 5.953884 26 C 11.288782 10.874014 8.488864 7.335714 7.192990 27 C 12.581038 12.067176 9.696217 8.585995 8.361196 28 C 12.892414 12.179000 9.888146 8.853136 8.484708 29 C 11.961944 11.113233 8.913104 7.937717 7.470504 30 C 10.597465 9.809900 7.586724 6.568781 6.139829 31 C 14.289483 13.516098 11.248661 10.248165 9.840595 32 H 1.080144 3.134440 4.462592 4.877942 5.452584 33 H 3.148551 1.079561 2.878659 4.062528 4.430619 34 H 5.123639 5.452635 4.160406 2.760429 2.221625 35 H 7.487783 6.976968 6.342143 5.359629 3.797986 36 H 5.964511 4.904589 2.758826 2.181698 2.211479 37 H 9.279789 9.333728 7.032206 5.737946 5.863569 38 H 11.218089 10.984369 8.576846 7.390367 7.387594 39 H 13.432843 13.002759 10.603305 9.479065 9.310569 40 H 12.389205 11.395585 9.305795 8.417701 7.852686 41 H 9.921483 9.004429 6.888225 5.944418 5.410392 42 H 4.144101 2.666180 1.086697 2.175202 2.895923 43 H 3.901897 3.177162 1.093293 2.121450 3.555315 16 17 18 19 20 16 C 0.000000 17 C 1.345943 0.000000 18 C 2.413281 1.451919 0.000000 19 C 2.762580 2.373852 1.346868 0.000000 20 C 2.441979 2.733559 2.354448 1.332751 0.000000 21 C 2.640348 3.725783 4.038889 3.620621 2.644931 22 C 3.104004 4.127070 4.621819 4.560541 3.864036 23 C 4.749519 5.578016 6.285500 6.595066 6.128480 24 C 4.827499 5.531073 5.927105 6.117602 5.736725 25 C 6.067373 6.585141 6.785016 7.002108 6.782353 26 C 7.181296 7.699118 8.009185 8.322364 8.108952 27 C 8.371715 8.777910 8.951517 9.268315 9.156002 28 C 8.607061 8.895968 8.840845 9.080142 9.073029 29 C 7.711187 7.960475 7.756491 7.893719 7.915797 30 C 6.401923 6.755778 6.652699 6.765421 6.683967 31 C 9.964884 10.177867 10.036947 10.280894 10.346812 32 H 5.610227 6.297466 7.014688 6.626565 5.763028 33 H 5.521800 6.145624 6.050741 4.955876 3.930113 34 H 1.082012 2.111381 3.399328 3.844305 3.429383 35 H 3.304373 2.190443 1.088166 2.158682 3.326676 36 H 3.480041 4.378084 4.351486 3.677992 2.713095 37 H 5.576268 6.349204 7.144663 7.560326 7.137648 38 H 7.277316 7.885781 8.378547 8.743399 8.450238 39 H 9.255943 9.671856 9.916880 10.283905 10.163904 40 H 8.173460 8.320882 7.930278 7.992914 8.107779 41 H 5.810510 6.126756 5.869431 5.857250 5.793940 42 H 4.299652 5.241486 5.259002 4.250256 2.948841 43 H 4.684334 5.885547 6.293549 5.540423 4.213992 21 22 23 24 25 21 C 0.000000 22 C 1.476999 0.000000 23 C 3.888804 2.423438 0.000000 24 C 3.611570 2.217136 1.367255 0.000000 25 C 4.862206 3.588012 2.540479 1.475802 0.000000 26 C 6.092839 4.721729 3.031928 2.508900 1.400123 27 C 7.277344 5.973777 4.413113 3.780038 2.421864 28 C 7.448274 6.309157 5.212489 4.271561 2.795903 29 C 6.486393 5.518869 4.950493 3.764434 2.421398 30 C 5.127037 4.133956 3.767937 2.485274 1.399638 31 C 8.826470 7.727465 6.624247 5.707283 4.231640 32 H 6.315462 7.332199 9.050908 9.467943 10.897903 33 H 5.015797 6.466276 8.799961 8.613890 9.790102 34 H 2.970522 3.094986 4.330999 4.712506 6.044975 35 H 4.853041 5.237658 6.648715 6.199287 6.863412 36 H 1.085218 2.126528 4.476680 3.905441 4.939839 37 H 4.931876 3.482665 1.080051 2.210128 2.943448 38 H 6.288675 4.841494 2.740997 2.737984 2.161619 39 H 8.219798 6.866644 5.076028 4.654664 3.404962 40 H 6.946881 6.154666 5.889930 4.632301 3.404502 41 H 4.474333 3.737263 4.031217 2.675350 2.145880 42 H 2.759191 4.155286 6.490843 6.216864 7.364782 43 H 3.071417 4.103661 6.084751 6.131427 7.412136 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408430 1.399377 0.000000 29 C 2.786293 2.423606 1.398813 0.000000 30 C 2.411917 2.787190 2.408948 1.386064 0.000000 31 C 3.720878 2.454434 1.435738 2.455464 3.722319 32 H 11.924689 13.243853 13.624913 12.745055 11.370365 33 H 11.060727 12.184911 12.180559 11.044793 9.796998 34 H 7.015097 8.278598 8.687261 7.934470 6.606388 35 H 8.041108 8.861339 8.657837 7.583480 6.612541 36 H 6.245024 7.312109 7.310720 6.236780 4.949958 37 H 2.926028 4.256357 5.285695 5.303297 4.303288 38 H 1.084508 2.131879 3.385317 3.870637 3.400580 39 H 2.147669 1.084034 2.155679 3.405174 3.871204 40 H 3.870411 3.405236 2.155051 1.084128 2.148010 41 H 3.390705 3.870537 3.394037 2.146343 1.083396 42 H 8.609238 9.727445 9.769159 8.696883 7.431380 43 H 8.483202 9.704685 9.981095 9.093834 7.780831 31 32 33 34 35 31 C 0.000000 32 H 15.035333 0.000000 33 H 13.469471 4.163581 0.000000 34 H 10.076447 5.523023 6.069788 0.000000 35 H 9.764421 8.052890 7.048964 4.189956 0.000000 36 H 8.628186 6.888596 4.887069 3.979806 5.095625 37 H 6.626175 9.743951 9.777952 5.031030 7.448147 38 H 4.584316 11.783588 11.266052 6.950906 8.482638 39 H 2.673877 14.058009 13.157617 9.082543 9.814340 40 H 2.675495 13.214827 11.232062 8.519000 7.681064 41 H 4.599060 10.739627 8.923976 6.167631 5.861383 42 H 11.076038 5.193387 2.573597 4.777060 6.232650 43 H 11.342443 4.808194 3.534758 4.762623 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585548 2.283863 0.000000 39 H 8.303513 4.712052 2.456252 0.000000 40 H 6.566232 6.320957 4.954723 4.299461 0.000000 41 H 4.166748 4.772131 4.293536 4.954556 2.478838 42 H 2.497723 7.499039 8.825733 10.684915 8.972587 43 H 3.210343 6.966679 8.492653 10.558979 9.547346 41 42 43 41 H 0.000000 42 H 6.632717 0.000000 43 H 7.177292 1.778441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241941 0.0642016 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2956053345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2615100940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000127 0.000087 -0.000063 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2246 2155. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534073 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 -0.000000003 -0.000001649 0.000000186 2 9 -0.000001376 -0.000002807 -0.000000078 3 9 -0.000002392 0.000001587 0.000000419 4 8 0.000001250 -0.000001193 -0.000002019 5 1 0.000000470 0.000000397 0.000002530 6 7 0.000000085 0.000004121 -0.000004534 7 7 -0.000001851 0.000002622 0.000000278 8 7 0.000001651 0.000000224 -0.000001874 9 7 -0.000000330 -0.000000097 0.000001188 10 7 0.000000530 -0.000001221 0.000000667 11 6 0.000003241 -0.000000697 0.000004317 12 6 -0.000001589 -0.000000493 0.000002280 13 6 0.000000234 0.000000434 -0.000000071 14 6 0.000000871 0.000005084 -0.000000246 15 6 -0.000000866 -0.000003326 -0.000001994 16 6 -0.000001410 0.000001818 0.000000034 17 6 0.000001127 -0.000001436 0.000000075 18 6 -0.000001540 -0.000001821 0.000000064 19 6 -0.000000585 0.000002338 -0.000001266 20 6 -0.000000120 -0.000000352 0.000000983 21 6 -0.000000275 -0.000000984 0.000002189 22 6 0.000001385 0.000000068 -0.000000429 23 6 0.000002336 0.000001101 -0.000001439 24 6 0.000000693 -0.000000024 0.000000296 25 6 0.000000346 0.000000999 0.000000292 26 6 0.000001540 -0.000000527 -0.000002133 27 6 0.000000142 0.000001673 0.000002157 28 6 0.000001145 -0.000002941 -0.000001341 29 6 -0.000001320 0.000000291 0.000002074 30 6 -0.000000921 -0.000003809 -0.000001253 31 6 -0.000003675 -0.000000125 0.000000136 32 1 0.000000956 0.000001056 -0.000000468 33 1 -0.000000672 0.000002222 0.000000211 34 1 0.000000633 -0.000001275 -0.000000451 35 1 -0.000001145 -0.000001319 0.000000412 36 1 -0.000000542 0.000001673 -0.000000357 37 1 0.000001414 -0.000001240 0.000000056 38 1 0.000001124 -0.000001146 0.000000004 39 1 0.000000701 -0.000001026 0.000000141 40 1 -0.000001340 -0.000000776 0.000000009 41 1 -0.000000624 -0.000000029 -0.000000662 42 1 -0.000000528 0.000001434 0.000000115 43 1 0.000001228 0.000001171 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005084 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002937 RMS 0.000000706 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.97D-10 DEPred=-8.81D-10 R= 7.91D-01 Trust test= 7.91D-01 RLast= 3.81D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00284 0.00868 0.01037 0.01113 Eigenvalues --- 0.01343 0.01465 0.01515 0.01652 0.01788 Eigenvalues --- 0.01850 0.01879 0.01945 0.02062 0.02096 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02216 0.02277 0.02355 Eigenvalues --- 0.02386 0.02439 0.02506 0.02521 0.02543 Eigenvalues --- 0.02723 0.02901 0.03701 0.04573 0.05139 Eigenvalues --- 0.05273 0.05662 0.06022 0.06386 0.06859 Eigenvalues --- 0.08049 0.08733 0.09233 0.10246 0.12235 Eigenvalues --- 0.13040 0.15216 0.15842 0.15905 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16025 0.16154 Eigenvalues --- 0.16530 0.17378 0.17862 0.20300 0.21005 Eigenvalues --- 0.22005 0.22544 0.22722 0.22913 0.23663 Eigenvalues --- 0.23847 0.23988 0.24362 0.24674 0.24920 Eigenvalues --- 0.24997 0.25006 0.25866 0.26150 0.27433 Eigenvalues --- 0.29136 0.29909 0.30841 0.31181 0.32827 Eigenvalues --- 0.33236 0.33799 0.34421 0.34809 0.34956 Eigenvalues --- 0.35031 0.35129 0.35281 0.35359 0.35384 Eigenvalues --- 0.35424 0.35446 0.35488 0.35698 0.35793 Eigenvalues --- 0.35970 0.36107 0.36812 0.38566 0.40616 Eigenvalues --- 0.41971 0.42539 0.44882 0.45804 0.46498 Eigenvalues --- 0.46664 0.47525 0.48095 0.49524 0.49762 Eigenvalues --- 0.50576 0.51030 0.52123 0.52490 0.53998 Eigenvalues --- 0.55570 0.56644 0.57182 0.58138 0.60771 Eigenvalues --- 0.64342 0.66147 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.78036324D-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= 2.07781933D-03 Quartic linear search produced a step of -0.15271. Iteration 1 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R4 2.55313 -0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84782 -0.00000 0.00000 -0.00001 -0.00001 1.84781 R6 2.60211 0.00000 0.00000 0.00000 0.00000 2.60211 R7 2.55900 0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74504 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 0.00000 -0.00000 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 0.00000 2.86811 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 0.00000 -0.00001 -0.00000 2.95752 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98893 0.00000 -0.00000 0.00001 0.00001 2.98894 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 0.00000 2.74373 R29 2.54521 0.00000 -0.00000 0.00000 0.00000 2.54521 R30 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 0.00000 -0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05076 0.00000 0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 -0.00000 -0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 0.00000 2.78886 R37 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64444 -0.00000 -0.00000 -0.00000 -0.00000 2.64444 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 -0.00000 0.00000 2.71315 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 A1 1.55301 -0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 -0.00000 -0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00001 -0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 0.00001 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 -0.00000 0.00000 0.00000 2.00194 A10 2.15764 -0.00000 -0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 -0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00001 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 0.00000 1.88733 A17 1.90447 -0.00000 0.00000 -0.00001 -0.00000 1.90446 A18 1.95849 -0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 0.00000 0.00000 -0.00000 0.00000 1.87743 A20 1.90822 0.00000 0.00000 -0.00000 -0.00000 1.90822 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01181 -0.00000 -0.00000 0.00000 0.00000 2.01181 A23 2.00496 -0.00000 0.00000 -0.00001 -0.00001 2.00495 A24 2.11721 0.00000 0.00000 0.00000 0.00001 2.11722 A25 2.10796 -0.00000 -0.00000 0.00000 0.00000 2.10796 A26 2.03213 0.00000 -0.00000 0.00001 0.00000 2.03214 A27 2.16541 0.00000 -0.00000 0.00001 0.00001 2.16542 A28 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A29 2.07630 0.00000 -0.00000 0.00000 0.00000 2.07630 A30 2.09349 -0.00000 0.00000 -0.00002 -0.00001 2.09348 A31 2.10019 0.00000 -0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 -0.00000 -0.00000 -0.00000 2.08080 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 -0.00000 0.00000 0.00000 2.11094 A35 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02417 0.00000 -0.00000 0.00000 0.00000 2.02417 A38 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17355 -0.00000 -0.00000 0.00000 0.00000 2.17355 A40 2.14604 -0.00000 0.00000 -0.00001 -0.00000 2.14604 A41 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 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3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12402 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.435519D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678340 5.265732 7.283612 2 9 0 -1.111039 8.030042 3.892967 3 9 0 3.897572 9.709768 3.962239 4 8 0 3.114823 5.645538 4.846746 5 1 0 3.305217 5.419904 3.914560 6 7 0 5.271649 7.433063 0.934526 7 7 0 4.407493 6.016284 2.458040 8 7 0 4.979561 7.079147 3.073130 9 7 0 2.051308 7.512392 8.467063 10 7 0 -0.486936 9.388489 15.400502 11 6 0 4.606323 6.279118 1.178499 12 6 0 5.483519 7.910189 2.148435 13 6 0 4.950072 7.183754 4.521669 14 6 0 3.545561 6.938742 5.042093 15 6 0 2.435141 8.036293 4.933748 16 6 0 1.072694 7.564855 4.587424 17 6 0 0.123237 8.443666 4.216229 18 6 0 0.363711 9.863890 4.398467 19 6 0 1.651393 10.255477 4.347605 20 6 0 2.672420 9.404209 4.442860 21 6 0 3.087139 7.561452 6.294312 22 6 0 2.307829 6.889504 7.353880 23 6 0 1.028265 5.482455 8.855871 24 6 0 1.325847 6.727909 9.335115 25 6 0 0.937916 7.282061 10.646762 26 6 0 0.400803 6.470003 11.652949 27 6 0 0.030612 7.006975 12.875339 28 6 0 0.199765 8.375836 13.111689 29 6 0 0.742285 9.196087 12.116934 30 6 0 1.107120 8.648729 10.896906 31 6 0 -0.180047 8.936407 14.377725 32 1 0 4.258675 5.613518 0.402080 33 1 0 5.981532 8.834216 2.400648 34 1 0 0.846882 6.508645 4.652073 35 1 0 -0.458140 10.489178 4.741510 36 1 0 3.722885 8.338641 6.706018 37 1 0 0.461662 4.693750 9.328540 38 1 0 0.278729 5.404588 11.491250 39 1 0 -0.383191 6.371502 13.649981 40 1 0 0.873967 10.256040 12.302659 41 1 0 1.528147 9.277128 10.121278 42 1 0 5.324971 8.165701 4.797605 43 1 0 5.599287 6.415118 4.949463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188306 0.000000 3 F 5.975448 5.283224 0.000000 4 O 2.854129 4.945044 4.232378 0.000000 5 H 3.744464 5.129970 4.330830 0.977819 0.000000 6 N 7.610525 7.060274 4.029705 4.811717 4.098814 7 N 5.594440 6.047184 4.020505 2.741235 1.921493 8 N 5.649309 6.218660 2.980164 2.945878 2.502903 9 N 2.566543 5.584868 5.341404 4.209858 5.164888 10 N 9.357855 11.604234 12.254019 11.762827 12.730158 11 C 6.846345 6.566756 4.474471 4.010241 3.149151 12 C 6.916834 6.822459 3.007257 4.245027 3.750429 13 C 4.691628 6.152116 2.793111 2.416593 2.487025 14 C 3.363017 4.918876 2.994759 1.376980 1.906820 15 C 3.710879 3.695762 2.425500 2.487016 2.939603 16 C 3.594747 2.338238 3.601590 2.814484 3.168236 17 C 4.682569 1.341276 3.989126 4.144473 4.399901 18 C 5.585282 2.406951 3.564018 5.056092 5.351227 19 C 5.789510 3.576352 2.343422 4.862336 5.128881 20 C 5.117135 4.062669 1.351059 3.806108 4.068687 21 C 2.869453 4.859087 3.272710 2.401445 3.208894 22 C 1.742937 4.996740 4.688753 2.912801 3.870843 23 C 1.715099 5.974717 7.074655 4.522544 5.441046 24 C 2.543792 6.103354 6.661310 4.951507 5.917026 25 C 3.990562 7.097283 7.702998 6.407598 7.375248 26 C 4.708872 8.058332 9.048232 7.373605 8.331926 27 C 6.083942 9.112247 10.084733 8.707708 9.671473 28 C 6.769447 9.317866 9.958193 9.179399 10.147341 29 C 6.299595 8.510471 8.758925 8.431546 9.386539 30 C 4.982655 7.372799 7.549969 7.046592 8.000630 31 C 8.200847 10.564961 11.211932 10.607806 11.575434 32 H 7.357620 6.845415 5.439153 4.589606 3.644734 33 H 7.422592 7.292343 2.747371 4.936505 4.594792 34 H 3.026740 2.593134 4.475463 2.434421 2.787954 35 H 6.189606 2.682099 4.492992 6.019800 6.367436 36 H 3.735846 5.601367 3.072268 3.328579 4.060259 37 H 2.447284 6.568842 8.109446 5.294492 6.158270 38 H 4.436486 8.158331 9.397692 7.228480 8.158805 39 H 6.782572 9.923701 11.105013 9.500530 10.454104 40 H 7.123273 8.922905 8.888375 9.048138 9.982954 41 H 4.915913 6.878400 6.613253 6.597475 7.520605 42 H 5.280906 6.500692 2.262620 3.352371 3.521161 43 H 4.705653 6.982308 3.837338 2.602953 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252803 0.000000 8 N 2.187282 1.354724 0.000000 9 N 8.192436 6.625580 6.152794 0.000000 10 N 15.692338 14.241999 13.681364 7.618070 0.000000 11 C 1.354168 1.321301 2.090210 7.821267 15.423191 12 C 1.321406 2.200128 1.341516 7.201623 14.609893 13 C 3.610147 2.432271 1.452610 4.906829 12.360053 14 C 4.482839 2.875968 2.439854 3.780514 11.382395 15 C 4.939984 3.754962 3.294252 3.592509 10.950795 16 C 5.567070 4.248910 4.218129 4.001504 11.076133 17 C 6.188460 5.228600 5.172279 4.759655 11.240683 18 C 6.480407 5.909442 5.551341 4.993096 11.045107 19 C 5.720261 5.397898 4.773894 4.965318 11.291175 20 C 4.790597 4.292788 3.550348 4.489873 11.404021 21 C 5.789290 4.341413 3.766947 2.407530 9.951622 22 C 7.091389 5.398181 5.049647 1.301141 8.877148 23 C 9.195592 7.255096 7.183471 2.306173 7.770787 24 C 9.307873 7.569486 7.258474 1.376670 6.866861 25 C 10.636333 8.983058 8.586965 2.458410 5.391223 26 C 11.812588 10.040209 9.744197 3.736391 4.832162 27 C 13.047339 11.342782 10.980920 4.875609 3.509403 28 C 13.224831 11.694986 11.193771 5.074081 2.595321 29 C 12.193017 10.809216 10.209130 4.227284 3.511384 30 C 10.866010 9.435926 8.869659 2.843746 4.834318 31 C 14.584260 13.101585 12.564427 6.476317 1.159583 32 H 2.149502 2.100318 3.130856 8.574506 16.177883 33 H 2.148645 3.228254 2.129892 7.348147 14.530811 34 H 5.852630 4.211194 4.460669 4.124596 11.207198 35 H 7.527514 6.992525 6.631772 5.388722 10.715710 36 H 6.043912 4.889514 4.045174 2.564787 9.716934 37 H 10.054815 8.032588 8.076614 3.348710 7.733636 38 H 11.852780 9.950868 9.786047 4.090304 5.633823 39 H 13.956609 12.179343 11.879800 5.838754 3.489599 40 H 12.511725 11.286180 10.589275 4.860610 3.493040 41 H 10.090134 8.811865 8.149832 2.474756 5.651828 42 H 3.932300 3.306860 2.067297 4.960706 12.152979 43 H 4.154910 2.790453 2.084614 5.115240 12.454206 11 12 13 14 15 11 C 0.000000 12 C 2.090608 0.000000 13 C 3.480418 2.538604 0.000000 14 C 4.060502 3.615612 1.517737 0.000000 15 C 4.680126 4.131159 2.687287 1.565052 0.000000 16 C 5.075473 5.052060 3.896617 2.591102 1.482720 17 C 5.831906 5.770008 4.997900 3.828726 2.454727 18 C 6.420166 5.923852 5.313475 4.369772 2.813798 19 C 5.881009 5.002191 4.510772 3.882127 2.425408 20 C 4.915508 3.924125 3.181875 2.683278 1.472571 21 C 5.488518 4.801307 2.599123 1.471723 1.581679 22 C 6.617475 6.182513 3.884514 2.622740 2.681115 23 C 8.507597 8.410285 6.087717 4.796088 4.887172 24 C 8.803028 8.386441 6.042522 4.837522 4.723816 25 C 10.203484 9.658085 7.322829 6.191122 5.953913 26 C 11.288797 10.874003 8.488843 7.335710 7.193015 27 C 12.581056 12.067165 9.696193 8.585992 8.361228 28 C 12.892439 12.178991 9.888120 8.853133 8.484746 29 C 11.961975 11.113227 8.913081 7.937716 7.470546 30 C 10.597495 9.809896 7.586704 6.568781 6.139867 31 C 14.289509 13.516088 11.248633 10.248163 9.840636 32 H 1.080143 3.134437 4.462587 4.877958 5.452626 33 H 3.148550 1.079561 2.878656 4.062512 4.430594 34 H 5.123650 5.452608 4.160402 2.760428 2.221624 35 H 7.487886 6.977001 6.342154 5.359623 3.797983 36 H 5.964525 4.904587 2.758829 2.181698 2.211479 37 H 9.279805 9.333726 7.032209 5.737948 5.863567 38 H 11.218097 10.984356 8.576826 7.390362 7.387613 39 H 13.432856 13.002746 10.603279 9.479060 9.310599 40 H 12.389241 11.395580 9.305771 8.417701 7.852731 41 H 9.921518 9.004428 6.888208 5.944420 5.410432 42 H 4.144101 2.666182 1.086697 2.175202 2.895928 43 H 3.901876 3.177168 1.093292 2.121451 3.555316 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413280 1.451921 0.000000 19 C 2.762581 2.373854 1.346868 0.000000 20 C 2.441976 2.733558 2.354446 1.332752 0.000000 21 C 2.640354 3.725780 4.038875 3.620608 2.644923 22 C 3.104020 4.127071 4.621801 4.560524 3.864028 23 C 4.749527 5.578004 6.285465 6.595036 6.128464 24 C 4.827539 5.531101 5.927105 6.117595 5.736724 25 C 6.067430 6.585193 6.785038 7.002116 6.782360 26 C 7.181350 7.699168 8.009205 8.322370 8.108958 27 C 8.371780 8.777975 8.951552 9.268330 9.156014 28 C 8.607136 8.896048 8.840895 9.080168 9.073046 29 C 7.711265 7.960559 7.756547 7.893748 7.915817 30 C 6.401994 6.755850 6.652742 6.765442 6.683982 31 C 9.964964 10.177955 10.037006 10.280925 10.346833 32 H 5.610286 6.297565 7.014807 6.626679 5.763111 33 H 5.521771 6.145606 6.050737 4.955878 3.930107 34 H 1.082012 2.111380 3.399329 3.844306 3.429380 35 H 3.304370 2.190443 1.088165 2.158682 3.326674 36 H 3.480043 4.378075 4.351463 3.677968 2.713079 37 H 5.576270 6.349183 7.144618 7.560290 7.137629 38 H 7.277359 7.885817 8.378555 8.743398 8.450239 39 H 9.256005 9.671918 9.916912 10.283919 10.163914 40 H 8.173543 8.320975 7.930346 7.992951 8.107804 41 H 5.810581 6.126828 5.869478 5.857274 5.793957 42 H 4.299658 5.241497 5.259017 4.250275 2.948859 43 H 4.684337 5.885555 6.293559 5.540438 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476998 0.000000 23 C 3.888802 2.423437 0.000000 24 C 3.611569 2.217136 1.367255 0.000000 25 C 4.862205 3.588012 2.540479 1.475802 0.000000 26 C 6.092837 4.721729 3.031931 2.508900 1.400122 27 C 7.277343 5.973778 4.413116 3.780040 2.421865 28 C 7.448274 6.309158 5.212490 4.271561 2.795903 29 C 6.486394 5.518871 4.950493 3.764434 2.421399 30 C 5.127038 4.133958 3.767935 2.485273 1.399637 31 C 8.826470 7.727466 6.624248 5.707284 4.231641 32 H 6.315484 7.332221 9.050929 9.467970 10.897935 33 H 5.015780 6.466259 8.799947 8.613870 9.790078 34 H 2.970538 3.095025 4.331037 4.712575 6.045060 35 H 4.853017 5.237625 6.648658 6.199270 6.863422 36 H 1.085218 2.126524 4.476678 3.905432 4.939825 37 H 4.931875 3.482664 1.080051 2.210127 2.943447 38 H 6.288673 4.841493 2.741002 2.737984 2.161618 39 H 8.219796 6.866644 5.076032 4.654665 3.404962 40 H 6.946882 6.154668 5.889929 4.632301 3.404502 41 H 4.474335 3.737264 4.031213 2.675349 2.145879 42 H 2.759192 4.155282 6.490841 6.216851 7.364761 43 H 3.071415 4.103652 6.084746 6.131401 7.412097 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408430 1.399376 0.000000 29 C 2.786293 2.423606 1.398813 0.000000 30 C 2.411915 2.787190 2.408948 1.386065 0.000000 31 C 3.720878 2.454434 1.435738 2.455464 3.722319 32 H 11.924714 13.243883 13.624952 12.745102 11.370408 33 H 11.060701 12.184884 12.180531 11.044767 9.796973 34 H 7.015179 8.278691 8.687362 7.934572 6.606483 35 H 8.041116 8.861365 8.657884 7.583534 6.612577 36 H 6.245011 7.312095 7.310703 6.236762 4.949941 37 H 2.926030 4.256359 5.285694 5.303294 4.303283 38 H 1.084508 2.131879 3.385317 3.870637 3.400578 39 H 2.147669 1.084034 2.155678 3.405174 3.871203 40 H 3.870411 3.405236 2.155051 1.084128 2.148010 41 H 3.390704 3.870537 3.394037 2.146344 1.083396 42 H 8.609214 9.727419 9.769129 8.696855 7.431356 43 H 8.483159 9.704636 9.981041 9.093784 7.780788 31 32 33 34 35 31 C 0.000000 32 H 15.035375 0.000000 33 H 13.469442 4.163580 0.000000 34 H 10.076552 5.523045 6.069746 0.000000 35 H 9.764480 8.053016 7.048966 4.189955 0.000000 36 H 8.628168 6.888614 4.887054 3.979819 5.095593 37 H 6.626175 9.743972 9.777940 5.031062 7.448078 38 H 4.584316 11.783604 11.266027 6.950977 8.482631 39 H 2.673877 14.058035 13.157589 9.082633 9.814363 40 H 2.675495 13.214879 11.232035 8.519105 7.681134 41 H 4.599060 10.739676 8.923953 6.167723 5.861425 42 H 11.076006 5.193386 2.573594 4.777059 6.232662 43 H 11.342386 4.808169 3.534770 4.762619 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585539 2.283872 0.000000 39 H 8.303500 4.712056 2.456253 0.000000 40 H 6.566212 6.320952 4.954723 4.299460 0.000000 41 H 4.166729 4.772125 4.293534 4.954555 2.478839 42 H 2.497725 7.499039 8.825712 10.684887 8.972557 43 H 3.210344 6.966679 8.492614 10.558928 9.547294 41 42 43 41 H 0.000000 42 H 6.632695 0.000000 43 H 7.177252 1.778440 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241900 0.0642013 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920754347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579802682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000071 0.000040 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534073 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000581 -0.000000126 2 9 -0.000001588 -0.000002748 -0.000000175 3 9 -0.000002176 0.000000246 0.000000454 4 8 0.000000886 -0.000000186 -0.000001399 5 1 0.000000706 -0.000000251 0.000000339 6 7 0.000001133 0.000001453 -0.000002719 7 7 0.000001476 0.000001838 0.000000844 8 7 -0.000000409 0.000000682 -0.000000797 9 7 -0.000000538 -0.000000337 0.000000585 10 7 -0.000000823 -0.000000970 -0.000000670 11 6 -0.000000291 0.000001445 0.000001595 12 6 -0.000001171 0.000000292 0.000002479 13 6 -0.000000505 0.000000879 -0.000000052 14 6 0.000002300 0.000004344 0.000000092 15 6 -0.000001641 -0.000002318 -0.000001148 16 6 -0.000000905 0.000000468 -0.000000135 17 6 0.000001448 -0.000000055 0.000000343 18 6 -0.000001334 -0.000002956 -0.000000125 19 6 -0.000001342 0.000001810 -0.000000630 20 6 0.000001215 0.000000046 -0.000000012 21 6 -0.000000439 -0.000000497 0.000002283 22 6 0.000001342 -0.000000439 -0.000000073 23 6 0.000002357 0.000000712 -0.000000568 24 6 0.000000580 0.000000126 -0.000000065 25 6 0.000000207 0.000000576 0.000000344 26 6 0.000001316 -0.000000145 -0.000001182 27 6 0.000000368 0.000000961 0.000000865 28 6 -0.000000110 -0.000001762 -0.000001551 29 6 -0.000001329 -0.000000641 0.000001310 30 6 -0.000000732 -0.000002770 -0.000000836 31 6 -0.000000940 -0.000000935 0.000001961 32 1 0.000001028 0.000000894 -0.000000685 33 1 -0.000000765 0.000002420 -0.000000078 34 1 0.000000541 -0.000001275 -0.000000203 35 1 -0.000001308 -0.000000982 0.000000221 36 1 -0.000000429 0.000001738 -0.000000331 37 1 0.000001318 -0.000001395 0.000000156 38 1 0.000001139 -0.000001400 -0.000000034 39 1 0.000000557 -0.000001182 0.000000324 40 1 -0.000001354 -0.000000382 0.000000022 41 1 -0.000000592 0.000000018 -0.000000578 42 1 -0.000000577 0.000002078 0.000000022 43 1 0.000001229 0.000001180 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004344 RMS 0.000001205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001608 RMS 0.000000512 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.81D-10 DEPred=-3.44D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.95D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00270 0.00832 0.01042 0.01108 Eigenvalues --- 0.01354 0.01465 0.01522 0.01658 0.01789 Eigenvalues --- 0.01849 0.01880 0.01947 0.02068 0.02096 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02215 0.02216 0.02286 0.02371 Eigenvalues --- 0.02386 0.02413 0.02512 0.02518 0.02598 Eigenvalues --- 0.02804 0.02910 0.03673 0.04414 0.05216 Eigenvalues --- 0.05440 0.05784 0.06242 0.06621 0.07119 Eigenvalues --- 0.08117 0.08697 0.09226 0.10350 0.12218 Eigenvalues --- 0.12966 0.15475 0.15821 0.15883 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16110 0.16160 Eigenvalues --- 0.16572 0.17288 0.17917 0.20283 0.20771 Eigenvalues --- 0.21999 0.22565 0.22716 0.22942 0.23764 Eigenvalues --- 0.23930 0.24066 0.24392 0.24625 0.24912 Eigenvalues --- 0.25002 0.25023 0.25850 0.26210 0.27551 Eigenvalues --- 0.28915 0.30198 0.30794 0.31262 0.32608 Eigenvalues --- 0.33288 0.33798 0.34477 0.34730 0.34971 Eigenvalues --- 0.35030 0.35095 0.35302 0.35369 0.35394 Eigenvalues --- 0.35428 0.35507 0.35614 0.35640 0.35779 Eigenvalues --- 0.35992 0.36094 0.37728 0.39441 0.40920 Eigenvalues --- 0.42000 0.42543 0.44091 0.45814 0.46476 Eigenvalues --- 0.46796 0.47579 0.48083 0.49192 0.50003 Eigenvalues --- 0.50542 0.51162 0.52419 0.52838 0.54109 Eigenvalues --- 0.54658 0.56204 0.56881 0.57967 0.60790 Eigenvalues --- 0.64361 0.66560 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.68261046D-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= 2.09526891D-03 Quartic linear search produced a step of 0.03340. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29368 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60211 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86811 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R21 2.95752 -0.00000 -0.00000 -0.00000 -0.00001 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78275 R25 2.98894 0.00000 0.00000 0.00001 0.00001 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 -0.00000 0.00000 0.00000 2.05633 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05076 0.00000 -0.00000 0.00000 0.00000 2.05076 R34 2.58374 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 -0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 -0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 0.00000 -0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 0.00000 0.00000 0.00000 0.00000 1.87743 A20 1.90822 -0.00000 -0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00495 0.00000 -0.00000 0.00000 0.00000 2.00495 A24 2.11722 -0.00000 0.00000 -0.00000 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0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.357815D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678290 5.265741 7.283599 2 9 0 -1.111028 8.030035 3.892919 3 9 0 3.897586 9.709763 3.962267 4 8 0 3.114824 5.645534 4.846744 5 1 0 3.305228 5.419893 3.914564 6 7 0 5.271647 7.433076 0.934536 7 7 0 4.407508 6.016283 2.458050 8 7 0 4.979562 7.079152 3.073142 9 7 0 2.051301 7.512387 8.467065 10 7 0 -0.486896 9.388492 15.400518 11 6 0 4.606334 6.279123 1.178511 12 6 0 5.483499 7.910207 2.148448 13 6 0 4.950072 7.183755 4.521679 14 6 0 3.545560 6.938740 5.042098 15 6 0 2.435139 8.036284 4.933737 16 6 0 1.072696 7.564847 4.587395 17 6 0 0.123246 8.443660 4.216195 18 6 0 0.363718 9.863882 4.398442 19 6 0 1.651401 10.255476 4.347595 20 6 0 2.672424 9.404202 4.442861 21 6 0 3.087125 7.561447 6.294313 22 6 0 2.307811 6.889501 7.353878 23 6 0 1.028231 5.482464 8.855864 24 6 0 1.325832 6.727911 9.335114 25 6 0 0.937913 7.282061 10.646765 26 6 0 0.400814 6.470002 11.652959 27 6 0 0.030633 7.006974 12.875353 28 6 0 0.199783 8.375834 13.111700 29 6 0 0.742291 9.196087 12.116940 30 6 0 1.107115 8.648729 10.896907 31 6 0 -0.180019 8.936406 14.377740 32 1 0 4.258700 5.613518 0.402089 33 1 0 5.981493 8.834242 2.400665 34 1 0 0.846886 6.508636 4.652032 35 1 0 -0.458136 10.489169 4.741481 36 1 0 3.722859 8.338646 6.706020 37 1 0 0.461617 4.693765 9.328529 38 1 0 0.278743 5.404586 11.491262 39 1 0 -0.383160 6.371500 13.649999 40 1 0 0.873970 10.256040 12.302661 41 1 0 1.528132 9.277128 10.121274 42 1 0 5.324966 8.165702 4.797620 43 1 0 5.599289 6.415119 4.949471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188287 0.000000 3 F 5.975437 5.283229 0.000000 4 O 2.854144 4.945044 4.232372 0.000000 5 H 3.744474 5.129974 4.330837 0.977818 0.000000 6 N 7.610530 7.060236 4.029702 4.811711 4.098814 7 N 5.594449 6.047172 4.020507 2.741230 1.921493 8 N 5.649319 6.218641 2.980155 2.945874 2.502904 9 N 2.566544 5.584899 5.341388 4.209863 5.164894 10 N 9.357857 11.604301 12.253999 11.762835 12.730167 11 C 6.846348 6.566729 4.474473 4.010233 3.149148 12 C 6.916834 6.822413 3.007235 4.245017 3.750426 13 C 4.691645 6.152110 2.793096 2.416593 2.487028 14 C 3.363027 4.918877 2.994749 1.376981 1.906827 15 C 3.710873 3.695760 2.425497 2.487011 2.939604 16 C 3.594738 2.338237 3.601590 2.814482 3.168237 17 C 4.682552 1.341277 3.989128 4.144472 4.399905 18 C 5.585260 2.406954 3.564017 5.056088 5.351230 19 C 5.789499 3.576357 2.343422 4.862337 5.128891 20 C 5.117124 4.062669 1.351058 3.806104 4.068692 21 C 2.869455 4.859090 3.272696 2.401447 3.208899 22 C 1.742938 4.996750 4.688740 2.912807 3.870849 23 C 1.715098 5.974727 7.074641 4.522555 5.441055 24 C 2.543793 6.103385 6.661295 4.951515 5.917034 25 C 3.990563 7.097328 7.702981 6.407606 7.375255 26 C 4.708874 8.058386 9.048215 7.373612 8.331933 27 C 6.083945 9.112308 10.084716 8.707716 9.671481 28 C 6.769448 9.317925 9.958174 9.179406 10.147349 29 C 6.299595 8.510522 8.758906 8.431553 9.386547 30 C 4.982654 7.372841 7.549950 7.046599 8.000638 31 C 8.200849 10.565025 11.211914 10.607814 11.575442 32 H 7.357625 6.845394 5.439162 4.589600 3.644733 33 H 7.422587 7.292285 2.747327 4.936492 4.594787 34 H 3.026741 2.593133 4.475462 2.434420 2.787950 35 H 6.189578 2.682101 4.492990 6.019795 6.367438 36 H 3.735854 5.601361 3.072242 3.328583 4.060266 37 H 2.447282 6.568849 8.109432 5.294504 6.158280 38 H 4.436490 8.158386 9.397677 7.228488 8.158812 39 H 6.782575 9.923767 11.104996 9.500538 10.454112 40 H 7.123272 8.922953 8.888355 9.048144 9.982962 41 H 4.915910 6.878431 6.613233 6.597480 7.520611 42 H 5.280920 6.500685 2.262598 3.352371 3.521165 43 H 4.705684 6.982307 3.837322 2.602956 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354723 0.000000 9 N 8.192430 6.625579 6.152788 0.000000 10 N 15.692327 14.241997 13.681353 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821262 15.423186 12 C 1.321407 2.200127 1.341515 7.201608 14.609871 13 C 3.610148 2.432268 1.452609 4.906825 12.360042 14 C 4.482835 2.875966 2.439849 3.780513 11.382393 15 C 4.939964 3.754952 3.294237 3.592521 10.950812 16 C 5.567040 4.248898 4.218111 4.001532 11.076175 17 C 6.188425 5.228588 5.172258 4.759681 11.240733 18 C 6.480373 5.909431 5.551320 4.993111 11.045145 19 C 5.720235 5.397894 4.773878 4.965329 11.291196 20 C 4.790578 4.292783 3.550334 4.489875 11.404026 21 C 5.789285 4.341411 3.766944 2.407528 9.951618 22 C 7.091386 5.398182 5.049646 1.301142 8.877149 23 C 9.195592 7.255101 7.183474 2.306172 7.770790 24 C 9.307869 7.569488 7.258472 1.376669 6.866863 25 C 10.636327 8.983058 8.586959 2.458410 5.391224 26 C 11.812583 10.040209 9.744191 3.736388 4.832165 27 C 13.047333 11.342782 10.980913 4.875607 3.509405 28 C 13.224822 11.694985 11.193762 5.074081 2.595322 29 C 12.193008 10.809214 10.209121 4.227285 3.511383 30 C 10.866001 9.435924 8.869651 2.843746 4.834319 31 C 14.584252 13.101584 12.564418 6.476318 1.159583 32 H 2.149501 2.100319 3.130854 8.574505 16.177886 33 H 2.148647 3.228253 2.129890 7.348123 14.530776 34 H 5.852596 4.211175 4.460649 4.124635 11.207253 35 H 7.527480 6.992514 6.631751 5.388736 10.715754 36 H 6.043909 4.889515 4.045174 2.564778 9.716919 37 H 10.054817 8.032596 8.076619 3.348709 7.733640 38 H 11.852778 9.950869 9.786042 4.090301 5.633826 39 H 13.956604 12.179343 11.879792 5.838753 3.489602 40 H 12.511713 11.286177 10.589265 4.860611 3.493038 41 H 10.090123 8.811862 8.149824 2.474758 5.651828 42 H 3.932302 3.306859 2.067298 4.960698 12.152959 43 H 4.154911 2.790446 2.084614 5.115240 12.454196 11 12 13 14 15 11 C 0.000000 12 C 2.090605 0.000000 13 C 3.480415 2.538603 0.000000 14 C 4.060497 3.615600 1.517736 0.000000 15 C 4.680109 4.131129 2.687282 1.565049 0.000000 16 C 5.075448 5.052021 3.896613 2.591103 1.482719 17 C 5.831880 5.769962 4.997893 3.828725 2.454724 18 C 6.420144 5.923806 5.313465 4.369767 2.813794 19 C 5.880995 5.002150 4.510765 3.882127 2.425412 20 C 4.915496 3.924091 3.181867 2.683273 1.472570 21 C 5.488513 4.801295 2.599125 1.471723 1.581684 22 C 6.617471 6.182502 3.884517 2.622742 2.681120 23 C 8.507598 8.410278 6.087724 4.796092 4.887174 24 C 8.803027 8.386429 6.042521 4.837523 4.723826 25 C 10.203481 9.658070 7.322824 6.191122 5.953926 26 C 11.288795 10.873987 8.488836 7.335709 7.193029 27 C 12.581054 12.067148 9.696184 8.585992 8.361244 28 C 12.892435 12.178972 9.888111 8.853132 8.484762 29 C 11.961970 11.113207 8.913074 7.937715 7.470561 30 C 10.597489 9.809877 7.586698 6.568780 6.139881 31 C 14.289505 13.516068 11.248624 10.248162 9.840654 32 H 1.080144 3.134435 4.462584 4.877956 5.452614 33 H 3.148549 1.079562 2.878653 4.062495 4.430555 34 H 5.123619 5.452569 4.160398 2.760431 2.221624 35 H 7.487863 6.976954 6.342144 5.359617 3.797979 36 H 5.964521 4.904577 2.758835 2.181699 2.211478 37 H 9.279808 9.333722 7.032218 5.737954 5.863568 38 H 11.218096 10.984343 8.576820 7.390361 7.387626 39 H 13.432855 13.002730 10.603270 9.479059 9.310615 40 H 12.389235 11.395558 9.305763 8.417699 7.852746 41 H 9.921510 9.004408 6.888203 5.944418 5.410444 42 H 4.144099 2.666181 1.086697 2.175200 2.895924 43 H 3.901870 3.177172 1.093293 2.121453 3.555315 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451921 0.000000 19 C 2.762587 2.373859 1.346870 0.000000 20 C 2.441976 2.733556 2.354443 1.332753 0.000000 21 C 2.640360 3.725782 4.038870 3.620608 2.644919 22 C 3.104034 4.127080 4.621800 4.560526 3.864024 23 C 4.749539 5.578011 6.285460 6.595034 6.128458 24 C 4.827564 5.531125 5.927117 6.117603 5.736723 25 C 6.067462 6.585229 6.785060 7.002129 6.782363 26 C 7.181386 7.699210 8.009233 8.322387 8.108962 27 C 8.371819 8.778022 8.951586 9.268350 9.156019 28 C 8.607174 8.896093 8.840929 9.080187 9.073052 29 C 7.711300 7.960599 7.756576 7.893764 7.915821 30 C 6.402025 6.755884 6.652765 6.765455 6.683984 31 C 9.965005 10.178004 10.037044 10.280947 10.346839 32 H 5.610266 6.297546 7.014792 6.626673 5.763106 33 H 5.521724 6.145549 6.050675 4.955818 3.930058 34 H 1.082012 2.111381 3.399329 3.844313 3.429380 35 H 3.304368 2.190442 1.088165 2.158682 3.326670 36 H 3.480043 4.378067 4.351447 3.677954 2.713064 37 H 5.576279 6.349187 7.144611 7.560287 7.137622 38 H 7.277394 7.885858 8.378582 8.743415 8.450243 39 H 9.256046 9.671968 9.916949 10.283941 10.163920 40 H 8.173576 8.321013 7.930374 7.992965 8.107807 41 H 5.810606 6.126854 5.869492 5.857280 5.793956 42 H 4.299653 5.241489 5.259005 4.250265 2.948849 43 H 4.684337 5.885552 6.293552 5.540434 4.214001 21 22 23 24 25 21 C 0.000000 22 C 1.476997 0.000000 23 C 3.888799 2.423436 0.000000 24 C 3.611566 2.217136 1.367255 0.000000 25 C 4.862202 3.588012 2.540480 1.475802 0.000000 26 C 6.092833 4.721728 3.031934 2.508900 1.400122 27 C 7.277340 5.973778 4.413120 3.780041 2.421866 28 C 7.448271 6.309159 5.212491 4.271561 2.795904 29 C 6.486392 5.518872 4.950493 3.764435 2.421400 30 C 5.127036 4.133958 3.767932 2.485272 1.399636 31 C 8.826468 7.727467 6.624251 5.707286 4.231643 32 H 6.315482 7.332221 9.050934 9.467974 10.897938 33 H 5.015762 6.466241 8.799933 8.613849 9.790053 34 H 2.970550 3.095049 4.331064 4.712614 6.045106 35 H 4.853011 5.237622 6.648648 6.199280 6.863445 36 H 1.085218 2.126523 4.476675 3.905424 4.939814 37 H 4.931873 3.482663 1.080051 2.210127 2.943448 38 H 6.288668 4.841491 2.741007 2.737984 2.161618 39 H 8.219792 6.866643 5.076036 4.654666 3.404962 40 H 6.946880 6.154669 5.889927 4.632301 3.404502 41 H 4.474333 3.737264 4.031208 2.675347 2.145878 42 H 2.759193 4.155282 6.490843 6.216846 7.364751 43 H 3.071422 4.103661 6.084761 6.131406 7.412096 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399375 0.000000 29 C 2.786293 2.423605 1.398813 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435739 2.455465 3.722320 32 H 11.924719 13.243888 13.624955 12.745103 11.370409 33 H 11.060676 12.184857 12.180500 11.044735 9.796944 34 H 7.015230 8.278745 8.687414 7.934620 6.606526 35 H 8.041146 8.861402 8.657921 7.583566 6.612601 36 H 6.244999 7.312082 7.310689 6.236749 4.949929 37 H 2.926036 4.256365 5.285695 5.303293 4.303280 38 H 1.084508 2.131881 3.385317 3.870637 3.400577 39 H 2.147670 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405235 2.155051 1.084128 2.148011 41 H 3.390703 3.870537 3.394037 2.146345 1.083396 42 H 8.609201 9.727404 9.769114 8.696841 7.431345 43 H 8.483154 9.704629 9.981034 9.093779 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035379 0.000000 33 H 13.469409 4.163579 0.000000 34 H 10.076607 5.523017 6.069702 0.000000 35 H 9.764523 8.053001 7.048902 4.189956 0.000000 36 H 8.628155 6.888613 4.887037 3.979827 5.095575 37 H 6.626177 9.743979 9.777929 5.031085 7.448065 38 H 4.584318 11.783610 11.266005 6.951028 8.482660 39 H 2.673876 14.058041 13.157562 9.082689 9.814403 40 H 2.675496 13.214879 11.232001 8.519150 7.681165 41 H 4.599062 10.739674 8.923922 6.167759 5.861439 42 H 11.075989 5.193386 2.573590 4.777056 6.232649 43 H 11.342378 4.808162 3.534777 4.762620 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549632 0.000000 38 H 6.585528 2.283883 0.000000 39 H 8.303487 4.712064 2.456254 0.000000 40 H 6.566199 6.320950 4.954723 4.299459 0.000000 41 H 4.166718 4.772119 4.293533 4.954555 2.478840 42 H 2.497729 7.499044 8.825700 10.684872 8.972543 43 H 3.210360 6.966699 8.492609 10.558920 9.547289 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177253 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241897 0.0642012 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2925367140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2584415192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000040 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2666 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2675 2470. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001484 -0.000000001 -0.000000058 2 9 -0.000000870 -0.000002113 -0.000000113 3 9 -0.000001844 0.000000999 0.000000083 4 8 0.000000634 0.000000135 0.000001677 5 1 0.000001199 0.000000613 -0.000000818 6 7 -0.000001326 0.000001320 -0.000000243 7 7 0.000001699 0.000001472 -0.000000380 8 7 -0.000001225 0.000001360 -0.000000201 9 7 0.000000061 -0.000000339 0.000000002 10 7 -0.000000953 -0.000001113 -0.000000599 11 6 0.000000587 0.000000734 -0.000000334 12 6 0.000001676 0.000000711 0.000001449 13 6 -0.000000255 0.000001153 0.000000508 14 6 0.000001492 0.000002346 -0.000000890 15 6 -0.000001491 -0.000001463 -0.000000280 16 6 -0.000000192 -0.000000479 -0.000000076 17 6 0.000000310 -0.000000003 0.000000267 18 6 -0.000001120 -0.000002243 -0.000000232 19 6 -0.000001819 0.000000117 -0.000000217 20 6 0.000000434 0.000000863 -0.000000149 21 6 -0.000000598 -0.000000263 0.000001091 22 6 0.000000498 -0.000000162 -0.000000279 23 6 0.000001250 -0.000000084 -0.000000032 24 6 0.000000539 -0.000000121 -0.000000085 25 6 0.000000167 -0.000000179 0.000000284 26 6 0.000000765 -0.000000369 -0.000000045 27 6 0.000000466 -0.000000098 -0.000000088 28 6 -0.000000430 -0.000000857 -0.000000585 29 6 -0.000001106 -0.000001139 0.000000491 30 6 -0.000000551 -0.000000953 -0.000000213 31 6 -0.000000414 -0.000001073 0.000000967 32 1 0.000000913 0.000000858 -0.000000381 33 1 -0.000000584 0.000002158 -0.000000281 34 1 0.000000522 -0.000000917 0.000000041 35 1 -0.000001448 -0.000001062 0.000000081 36 1 -0.000000285 0.000001202 -0.000000267 37 1 0.000001343 -0.000001154 0.000000174 38 1 0.000001158 -0.000001213 -0.000000037 39 1 0.000000562 -0.000001195 0.000000227 40 1 -0.000001301 -0.000000349 -0.000000028 41 1 -0.000000651 -0.000000120 -0.000000276 42 1 -0.000000315 0.000001615 -0.000000028 43 1 0.000001020 0.000001403 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001070 RMS 0.000000286 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= -1.21D-10 DEPred=-1.36D-10 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.14D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00367 0.00713 0.01041 0.01112 Eigenvalues --- 0.01344 0.01454 0.01516 0.01645 0.01789 Eigenvalues --- 0.01852 0.01883 0.01937 0.02069 0.02094 Eigenvalues --- 0.02101 0.02150 0.02158 0.02186 0.02188 Eigenvalues --- 0.02209 0.02213 0.02216 0.02246 0.02339 Eigenvalues --- 0.02394 0.02410 0.02513 0.02519 0.02595 Eigenvalues --- 0.02793 0.03349 0.04190 0.04728 0.05208 Eigenvalues --- 0.05444 0.05766 0.06227 0.06558 0.07099 Eigenvalues --- 0.08077 0.08561 0.09233 0.10257 0.12202 Eigenvalues --- 0.12950 0.15276 0.15831 0.15892 0.15993 Eigenvalues --- 0.16002 0.16003 0.16007 0.16067 0.16138 Eigenvalues --- 0.16468 0.17404 0.18158 0.19778 0.20747 Eigenvalues --- 0.22012 0.22655 0.22745 0.23012 0.23796 Eigenvalues --- 0.23919 0.24233 0.24386 0.24607 0.24927 Eigenvalues --- 0.24994 0.25057 0.25556 0.25978 0.28125 Eigenvalues --- 0.28922 0.30086 0.30873 0.31007 0.32713 Eigenvalues --- 0.33272 0.34168 0.34490 0.34709 0.34984 Eigenvalues --- 0.35050 0.35141 0.35297 0.35382 0.35399 Eigenvalues --- 0.35433 0.35571 0.35612 0.35732 0.35791 Eigenvalues --- 0.36011 0.36091 0.38198 0.40075 0.41516 Eigenvalues --- 0.42061 0.42557 0.44712 0.45838 0.46546 Eigenvalues --- 0.46768 0.47528 0.48083 0.48827 0.50042 Eigenvalues --- 0.50406 0.51134 0.51415 0.52486 0.53407 Eigenvalues --- 0.54772 0.56416 0.56793 0.58040 0.60976 Eigenvalues --- 0.64383 0.67926 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.51010733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06073393D-03 Quartic linear search produced a step of -0.14568. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29368 -0.00000 -0.00000 0.00000 0.00000 3.29368 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 -0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88734 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 -0.00000 -0.00000 0.00000 0.00000 1.87743 A20 1.90823 0.00000 -0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00495 -0.00000 -0.00000 -0.00000 -0.00000 2.00495 A24 2.11721 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 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-0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.067455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678299 5.265735 7.283599 2 9 0 -1.111040 8.030022 3.892962 3 9 0 3.897570 9.709762 3.962257 4 8 0 3.114834 5.645525 4.846749 5 1 0 3.305220 5.419887 3.914565 6 7 0 5.271663 7.433089 0.934530 7 7 0 4.407486 6.016305 2.458032 8 7 0 4.979560 7.079157 3.073133 9 7 0 2.051316 7.512381 8.467066 10 7 0 -0.486926 9.388516 15.400496 11 6 0 4.606322 6.279149 1.178496 12 6 0 5.483529 7.910201 2.148448 13 6 0 4.950075 7.183752 4.521672 14 6 0 3.545565 6.938736 5.042095 15 6 0 2.435140 8.036270 4.933732 16 6 0 1.072696 7.564832 4.587400 17 6 0 0.123237 8.443647 4.216224 18 6 0 0.363710 9.863868 4.398487 19 6 0 1.651390 10.255467 4.347623 20 6 0 2.672416 9.404194 4.442865 21 6 0 3.087132 7.561442 6.294312 22 6 0 2.307824 6.889494 7.353879 23 6 0 1.028240 5.482462 8.855863 24 6 0 1.325843 6.727908 9.335114 25 6 0 0.937919 7.282062 10.646762 26 6 0 0.400805 6.470009 11.652952 27 6 0 0.030615 7.006986 12.875342 28 6 0 0.199774 8.375844 13.111689 29 6 0 0.742298 9.196091 12.116933 30 6 0 1.107129 8.648728 10.896904 31 6 0 -0.180036 8.936421 14.377725 32 1 0 4.258673 5.613561 0.402066 33 1 0 5.981543 8.834223 2.400673 34 1 0 0.846891 6.508619 4.652023 35 1 0 -0.458140 10.489148 4.741550 36 1 0 3.722859 8.338649 6.706014 37 1 0 0.461622 4.693763 9.328527 38 1 0 0.278726 5.404593 11.491255 39 1 0 -0.383191 6.371516 13.649985 40 1 0 0.873984 10.256044 12.302655 41 1 0 1.528158 9.277124 10.121273 42 1 0 5.324970 8.165699 4.797615 43 1 0 5.599295 6.415114 4.949456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188267 0.000000 3 F 5.975437 5.283228 0.000000 4 O 2.854139 4.945053 4.232378 0.000000 5 H 3.744466 5.129973 4.330841 0.977817 0.000000 6 N 7.610544 7.060280 4.029703 4.811731 4.098841 7 N 5.594454 6.047166 4.020489 2.741240 1.921508 8 N 5.649323 6.218656 2.980156 2.945882 2.502919 9 N 2.566545 5.584879 5.341389 4.209859 5.164888 10 N 9.357859 11.604239 12.253991 11.762832 12.730160 11 C 6.846358 6.566744 4.474457 4.010249 3.149171 12 C 6.916845 6.822465 3.007256 4.245032 3.750448 13 C 4.691646 6.152119 2.793106 2.416594 2.487035 14 C 3.363028 4.918881 2.994753 1.376983 1.906827 15 C 3.710869 3.695759 2.425498 2.487008 2.939592 16 C 3.594731 2.338236 3.601589 2.814486 3.168227 17 C 4.682534 1.341278 3.989126 4.144478 4.399902 18 C 5.585234 2.406955 3.564016 5.056089 5.351227 19 C 5.789482 3.576359 2.343421 4.862341 5.128892 20 C 5.117116 4.062670 1.351057 3.806106 4.068690 21 C 2.869454 4.859084 3.272701 2.401445 3.208896 22 C 1.742938 4.996737 4.688742 2.912803 3.870842 23 C 1.715098 5.974694 7.074638 4.522550 5.441046 24 C 2.543794 6.103353 6.661293 4.951511 5.917027 25 C 3.990564 7.097288 7.702978 6.407602 7.375248 26 C 4.708875 8.058335 9.048213 7.373610 8.331927 27 C 6.083946 9.112251 10.084712 8.707714 9.671476 28 C 6.769449 9.317872 9.958169 9.179403 10.147342 29 C 6.299596 8.510481 8.758901 8.431549 9.386540 30 C 4.982655 7.372806 7.549945 7.046593 8.000629 31 C 8.200851 10.564969 11.211909 10.607811 11.575436 32 H 7.357636 6.845397 5.439138 4.589618 3.644754 33 H 7.422599 7.292353 2.747373 4.936507 4.594809 34 H 3.026746 2.593133 4.475459 2.434423 2.787931 35 H 6.189542 2.682104 4.492988 6.019792 6.367432 36 H 3.735857 5.601347 3.072243 3.328584 4.060268 37 H 2.447281 6.568810 8.109429 5.294499 6.158270 38 H 4.436491 8.158332 9.397676 7.228487 8.158807 39 H 6.782577 9.923704 11.104993 9.500537 10.454107 40 H 7.123273 8.922916 8.888348 9.048139 9.982954 41 H 4.915910 6.878408 6.613227 6.597473 7.520602 42 H 5.280920 6.500695 2.262615 3.352370 3.521172 43 H 4.705688 6.982314 3.837335 2.602952 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252807 0.000000 8 N 2.187285 1.354722 0.000000 9 N 8.192437 6.625576 6.152788 0.000000 10 N 15.692330 14.241995 13.681355 7.618071 0.000000 11 C 1.354170 1.321301 2.090208 7.821264 15.423185 12 C 1.321408 2.200125 1.341514 7.201616 14.609878 13 C 3.610149 2.432271 1.452609 4.906825 12.360048 14 C 4.482844 2.875963 2.439850 3.780513 11.382393 15 C 4.939971 3.754929 3.294232 3.592524 10.950808 16 C 5.567059 4.248879 4.218113 4.001532 11.076159 17 C 6.188460 5.228577 5.172269 4.759663 11.240685 18 C 6.480409 5.909419 5.551329 4.993079 11.045078 19 C 5.720262 5.397880 4.773886 4.965307 11.291147 20 C 4.790590 4.292763 3.550334 4.489868 11.404007 21 C 5.789293 4.341408 3.766945 2.407526 9.951617 22 C 7.091395 5.398180 5.049646 1.301142 8.877150 23 C 9.195603 7.255104 7.183477 2.306170 7.770792 24 C 9.307878 7.569489 7.258473 1.376669 6.866864 25 C 10.636334 8.983058 8.586961 2.458410 5.391225 26 C 11.812593 10.040214 9.744196 3.736389 4.832167 27 C 13.047343 11.342786 10.980918 4.875608 3.509406 28 C 13.224827 11.694984 11.193764 5.074081 2.595322 29 C 12.193009 10.809210 10.209120 4.227285 3.511382 30 C 10.866003 9.435919 8.869649 2.843745 4.834319 31 C 14.584256 13.101584 12.564420 6.476319 1.159583 32 H 2.149500 2.100320 3.130854 8.574506 16.177883 33 H 2.148647 3.228252 2.129890 7.348134 14.530785 34 H 5.852607 4.211153 4.460646 4.124649 11.207254 35 H 7.527519 6.992503 6.631760 5.388690 10.715659 36 H 6.043911 4.889514 4.045175 2.564776 9.716919 37 H 10.054830 8.032600 8.076622 3.348709 7.733644 38 H 11.852792 9.950878 9.786051 4.090302 5.633828 39 H 13.956615 12.179350 11.879800 5.838754 3.489604 40 H 12.511712 11.286169 10.589261 4.860611 3.493036 41 H 10.090122 8.811852 8.149817 2.474755 5.651828 42 H 3.932300 3.306859 2.067297 4.960695 12.152962 43 H 4.154907 2.790457 2.084613 5.115244 12.454213 11 12 13 14 15 11 C 0.000000 12 C 2.090605 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060500 3.615611 1.517735 0.000000 15 C 4.680097 4.131147 2.687281 1.565046 0.000000 16 C 5.075443 5.052051 3.896616 2.591106 1.482719 17 C 5.831886 5.770008 4.997899 3.828727 2.454724 18 C 6.420149 5.923853 5.313468 4.369764 2.813792 19 C 5.880995 5.002193 4.510771 3.882126 2.425412 20 C 4.915486 3.924120 3.181871 2.683272 1.472571 21 C 5.488514 4.801306 2.599127 1.471724 1.581687 22 C 6.617474 6.182512 3.884517 2.622741 2.681122 23 C 8.507606 8.410288 6.087725 4.796091 4.887169 24 C 8.803031 8.386438 6.042522 4.837523 4.723824 25 C 10.203484 9.658078 7.322827 6.191122 5.953924 26 C 11.288801 10.873998 8.488842 7.335711 7.193025 27 C 12.581059 12.067159 9.696192 8.585994 8.361240 28 C 12.892435 12.178979 9.888116 8.853132 8.484760 29 C 11.961967 11.113212 8.913074 7.937714 7.470561 30 C 10.597486 9.809882 7.586697 6.568777 6.139881 31 C 14.289506 13.516076 11.248630 10.248163 9.840651 32 H 1.080144 3.134434 4.462587 4.877958 5.452594 33 H 3.148548 1.079562 2.878649 4.062508 4.430586 34 H 5.123609 5.452589 4.160398 2.760434 2.221624 35 H 7.487872 6.977003 6.342143 5.359609 3.797975 36 H 5.964520 4.904583 2.758840 2.181701 2.211478 37 H 9.279817 9.333732 7.032219 5.737953 5.863561 38 H 11.218108 10.984357 8.576829 7.390366 7.387622 39 H 13.432863 13.002742 10.603280 9.479063 9.310610 40 H 12.389227 11.395561 9.305761 8.417696 7.852747 41 H 9.921503 9.004409 6.888197 5.944413 5.410445 42 H 4.144098 2.666178 1.086697 2.175199 2.895927 43 H 3.901875 3.177159 1.093293 2.121454 3.555315 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451921 0.000000 19 C 2.762589 2.373860 1.346870 0.000000 20 C 2.441976 2.733556 2.354442 1.332754 0.000000 21 C 2.640362 3.725776 4.038855 3.620598 2.644916 22 C 3.104034 4.127067 4.621777 4.560511 3.864019 23 C 4.749528 5.577983 6.285421 6.595008 6.128446 24 C 4.827558 5.531099 5.927077 6.117575 5.736713 25 C 6.067454 6.585196 6.785012 7.002095 6.782350 26 C 7.181372 7.699169 8.009177 8.322349 8.108947 27 C 8.371804 8.777978 8.951525 9.268308 9.156003 28 C 8.607162 8.896052 8.840870 9.080144 9.073035 29 C 7.711293 7.960566 7.756525 7.893726 7.915806 30 C 6.402020 6.755855 6.652718 6.765420 6.683971 31 C 9.964992 10.177961 10.036982 10.280902 10.346823 32 H 5.610252 6.297541 7.014786 6.626661 5.763086 33 H 5.521767 6.145610 6.050742 4.955883 3.930106 34 H 1.082012 2.111381 3.399330 3.844314 3.429380 35 H 3.304367 2.190443 1.088165 2.158681 3.326668 36 H 3.480040 4.378053 4.351420 3.677932 2.713053 37 H 5.576266 6.349155 7.144569 7.560258 7.137609 38 H 7.277379 7.885816 8.378527 8.743379 8.450229 39 H 9.256028 9.671920 9.916884 10.283897 10.163903 40 H 8.173571 8.320983 7.930325 7.992928 8.107793 41 H 5.810606 6.126834 5.869455 5.857251 5.793945 42 H 4.299659 5.241497 5.259010 4.250272 2.948857 43 H 4.684340 5.885557 6.293554 5.540439 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888797 2.423434 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092832 4.721729 3.031935 2.508900 1.400122 27 C 7.277340 5.973780 4.413121 3.780041 2.421866 28 C 7.448269 6.309159 5.212492 4.271562 2.795904 29 C 6.486389 5.518872 4.950494 3.764435 2.421400 30 C 5.127032 4.133957 3.767932 2.485271 1.399635 31 C 8.826467 7.727469 6.624252 5.707287 4.231644 32 H 6.315482 7.332224 9.050943 9.467978 10.897940 33 H 5.015776 6.466253 8.799943 8.613860 9.790063 34 H 2.970560 3.095063 4.331068 4.712624 6.045113 35 H 4.852987 5.237588 6.648594 6.199223 6.863375 36 H 1.085218 2.126523 4.476676 3.905424 4.939814 37 H 4.931870 3.482661 1.080052 2.210128 2.943449 38 H 6.288669 4.841493 2.741008 2.737985 2.161619 39 H 8.219792 6.866645 5.076037 4.654666 3.404963 40 H 6.946876 6.154668 5.889928 4.632301 3.404502 41 H 4.474327 3.737262 4.031208 2.675346 2.145877 42 H 2.759193 4.155280 6.490842 6.216844 7.364750 43 H 3.071427 4.103664 6.084768 6.131413 7.412106 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243894 13.624954 12.745098 11.370404 33 H 11.060688 12.184869 12.180510 11.044743 9.796951 34 H 7.015232 8.278747 8.687418 7.934628 6.606537 35 H 8.041066 8.861315 8.657836 7.583491 6.612533 36 H 6.245002 7.312086 7.310689 6.236746 4.949924 37 H 2.926037 4.256367 5.285697 5.303296 4.303281 38 H 1.084509 2.131882 3.385317 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390702 3.870536 3.394038 2.146346 1.083397 42 H 8.609205 9.727408 9.769115 8.696839 7.431340 43 H 8.483169 9.704647 9.981048 9.093788 7.780792 31 32 33 34 35 31 C 0.000000 32 H 15.035377 0.000000 33 H 13.469420 4.163578 0.000000 34 H 10.076610 5.522999 6.069734 0.000000 35 H 9.764434 8.052999 7.048971 4.189957 0.000000 36 H 8.628156 6.888611 4.887045 3.979834 5.095538 37 H 6.626180 9.743989 9.777939 5.031085 7.448007 38 H 4.584318 11.783623 11.266018 6.951027 8.482582 39 H 2.673876 14.058049 13.157575 9.082687 9.814312 40 H 2.675496 13.214870 11.232007 8.519160 7.681094 41 H 4.599064 10.739664 8.923927 6.167774 5.861383 42 H 11.075992 5.193385 2.573586 4.777060 6.232649 43 H 11.342394 4.808172 3.534756 4.762620 7.302978 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585535 2.283883 0.000000 39 H 8.303492 4.712065 2.456255 0.000000 40 H 6.566192 6.320952 4.954722 4.299458 0.000000 41 H 4.166706 4.772121 4.293533 4.954555 2.478841 42 H 2.497730 7.499043 8.825707 10.684879 8.972538 43 H 3.210373 6.966706 8.492628 10.558941 9.547294 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177252 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241904 0.0642013 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2930393974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2589441789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000032 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3385. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2139 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3385. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001383 0.000000297 -0.000000018 2 9 -0.000000446 -0.000001791 -0.000000183 3 9 -0.000001468 0.000000598 0.000000105 4 8 0.000000698 0.000000383 0.000001403 5 1 0.000001341 0.000000770 -0.000001004 6 7 -0.000000342 0.000000572 0.000001122 7 7 0.000000954 0.000000928 -0.000000036 8 7 -0.000000214 0.000000935 -0.000000237 9 7 0.000000111 -0.000000251 0.000000008 10 7 -0.000000723 -0.000001211 -0.000000278 11 6 0.000000305 0.000001032 -0.000000834 12 6 0.000000198 0.000002674 0.000000495 13 6 0.000000185 0.000001150 0.000000280 14 6 0.000001422 0.000001398 -0.000000915 15 6 -0.000001519 -0.000000412 0.000000137 16 6 0.000000371 -0.000001053 -0.000000062 17 6 -0.000000271 -0.000000241 0.000000248 18 6 -0.000001333 -0.000001874 -0.000000192 19 6 -0.000001573 -0.000000537 0.000000067 20 6 0.000000161 0.000000752 -0.000000403 21 6 -0.000000169 0.000000342 0.000000194 22 6 0.000000259 -0.000000120 -0.000000209 23 6 0.000000779 -0.000000582 0.000000520 24 6 0.000000469 -0.000000273 -0.000000157 25 6 0.000000178 -0.000000745 0.000000097 26 6 0.000000454 -0.000000597 0.000000374 27 6 0.000000548 -0.000001287 -0.000000523 28 6 -0.000000349 -0.000000479 0.000000143 29 6 -0.000000780 -0.000000985 -0.000000357 30 6 -0.000000472 -0.000000011 0.000000048 31 6 -0.000000736 -0.000000861 0.000000288 32 1 0.000001002 0.000000778 -0.000000020 33 1 -0.000000656 0.000002042 -0.000000283 34 1 0.000000489 -0.000000664 0.000000160 35 1 -0.000001565 -0.000001168 -0.000000106 36 1 -0.000000251 0.000000804 -0.000000177 37 1 0.000001501 -0.000000878 0.000000141 38 1 0.000001218 -0.000000924 0.000000056 39 1 0.000000671 -0.000001181 0.000000190 40 1 -0.000001316 -0.000000332 -0.000000049 41 1 -0.000000865 -0.000000231 -0.000000007 42 1 -0.000000329 0.000001555 -0.000000121 43 1 0.000000680 0.000001680 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001058 RMS 0.000000218 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -2.82D-11 DEPred=-8.07D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.21D-04 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00207 0.00228 0.00691 0.01044 0.01111 Eigenvalues --- 0.01347 0.01481 0.01521 0.01664 0.01795 Eigenvalues --- 0.01855 0.01901 0.01927 0.02080 0.02099 Eigenvalues --- 0.02106 0.02152 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02215 0.02219 0.02327 0.02347 Eigenvalues --- 0.02411 0.02461 0.02514 0.02527 0.02614 Eigenvalues --- 0.02806 0.03300 0.04024 0.04213 0.05235 Eigenvalues --- 0.05462 0.05805 0.06279 0.06691 0.07166 Eigenvalues --- 0.08135 0.08611 0.09211 0.10348 0.12180 Eigenvalues --- 0.12953 0.15208 0.15848 0.15933 0.15970 Eigenvalues --- 0.15995 0.16003 0.16006 0.16008 0.16154 Eigenvalues --- 0.16654 0.17553 0.18393 0.19679 0.20695 Eigenvalues --- 0.22012 0.22560 0.22742 0.22943 0.23796 Eigenvalues --- 0.23921 0.24337 0.24542 0.24652 0.24960 Eigenvalues --- 0.25001 0.25050 0.25773 0.25972 0.28001 Eigenvalues --- 0.29300 0.29969 0.31040 0.31231 0.32632 Eigenvalues --- 0.33299 0.34329 0.34586 0.34915 0.35030 Eigenvalues --- 0.35056 0.35131 0.35297 0.35381 0.35405 Eigenvalues --- 0.35436 0.35530 0.35582 0.35758 0.35964 Eigenvalues --- 0.36068 0.36153 0.37720 0.39980 0.40955 Eigenvalues --- 0.42054 0.42545 0.45082 0.45809 0.46267 Eigenvalues --- 0.46619 0.47582 0.48125 0.49147 0.50015 Eigenvalues --- 0.50481 0.50967 0.51571 0.52593 0.53358 Eigenvalues --- 0.55500 0.56424 0.56818 0.58104 0.61093 Eigenvalues --- 0.64420 0.67206 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.48505945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57968 0.42032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29368 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 -0.00000 0.00000 -0.00000 0.00000 2.53509 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 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D91 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11953 0.00000 0.00000 0.00000 0.00000 -3.11953 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 -0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.221017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678283 5.265741 7.283595 2 9 0 -1.111035 8.030022 3.892923 3 9 0 3.897576 9.709765 3.962269 4 8 0 3.114830 5.645528 4.846752 5 1 0 3.305221 5.419890 3.914568 6 7 0 5.271663 7.433089 0.934541 7 7 0 4.407497 6.016299 2.458042 8 7 0 4.979563 7.079155 3.073143 9 7 0 2.051303 7.512384 8.467064 10 7 0 -0.486892 9.388505 15.400514 11 6 0 4.606330 6.279144 1.178505 12 6 0 5.483526 7.910202 2.148459 13 6 0 4.950073 7.183751 4.521681 14 6 0 3.545561 6.938738 5.042097 15 6 0 2.435135 8.036274 4.933729 16 6 0 1.072694 7.564835 4.587387 17 6 0 0.123240 8.443649 4.216197 18 6 0 0.363710 9.863869 4.398454 19 6 0 1.651391 10.255470 4.347604 20 6 0 2.672417 9.404197 4.442862 21 6 0 3.087121 7.561445 6.294311 22 6 0 2.307810 6.889498 7.353876 23 6 0 1.028225 5.482466 8.855860 24 6 0 1.325831 6.727911 9.335113 25 6 0 0.937914 7.282063 10.646764 26 6 0 0.400812 6.470006 11.652957 27 6 0 0.030632 7.006980 12.875351 28 6 0 0.199787 8.375839 13.111698 29 6 0 0.742297 9.196089 12.116938 30 6 0 1.107120 8.648729 10.896905 31 6 0 -0.180012 8.936412 14.377739 32 1 0 4.258687 5.613554 0.402075 33 1 0 5.981534 8.834229 2.400683 34 1 0 0.846888 6.508622 4.652015 35 1 0 -0.458143 10.489153 4.741503 36 1 0 3.722848 8.338652 6.706015 37 1 0 0.461608 4.693767 9.328525 38 1 0 0.278738 5.404589 11.491261 39 1 0 -0.383163 6.371507 13.649998 40 1 0 0.873981 10.256042 12.302660 41 1 0 1.528140 9.277127 10.121272 42 1 0 5.324968 8.165698 4.797625 43 1 0 5.599290 6.415113 4.949469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188275 0.000000 3 F 5.975434 5.283230 0.000000 4 O 2.854139 4.945051 4.232378 0.000000 5 H 3.744467 5.129968 4.330841 0.977818 0.000000 6 N 7.610537 7.060254 4.029703 4.811725 4.098832 7 N 5.594454 6.047161 4.020499 2.741240 1.921505 8 N 5.649321 6.218647 2.980160 2.945879 2.502913 9 N 2.566544 5.584898 5.341383 4.209857 5.164887 10 N 9.357860 11.604295 12.253987 11.762830 12.730160 11 C 6.846355 6.566727 4.474465 4.010247 3.149166 12 C 6.916841 6.822444 3.007253 4.245028 3.750442 13 C 4.691646 6.152116 2.793106 2.416592 2.487032 14 C 3.363028 4.918880 2.994751 1.376983 1.906826 15 C 3.710869 3.695759 2.425498 2.487009 2.939592 16 C 3.594733 2.338236 3.601590 2.814485 3.168225 17 C 4.682540 1.341278 3.989128 4.144477 4.399898 18 C 5.585242 2.406954 3.564016 5.056089 5.351223 19 C 5.789487 3.576359 2.343421 4.862341 5.128889 20 C 5.117117 4.062670 1.351057 3.806106 4.068690 21 C 2.869454 4.859089 3.272695 2.401444 3.208895 22 C 1.742937 4.996747 4.688737 2.912802 3.870842 23 C 1.715098 5.974715 7.074635 4.522550 5.441048 24 C 2.543794 6.103379 6.661289 4.951510 5.917027 25 C 3.990564 7.097323 7.702974 6.407601 7.375249 26 C 4.708876 8.058378 9.048208 7.373608 8.331927 27 C 6.083946 9.112301 10.084708 8.707711 9.671475 28 C 6.769449 9.317921 9.958165 9.179401 10.147343 29 C 6.299596 8.510521 8.758897 8.431548 9.386540 30 C 4.982654 7.372840 7.549941 7.046593 8.000630 31 C 8.200851 10.565023 11.211905 10.607809 11.575437 32 H 7.357634 6.845382 5.439148 4.589617 3.644751 33 H 7.422595 7.292329 2.747362 4.936503 4.594803 34 H 3.026745 2.593133 4.475462 2.434423 2.787933 35 H 6.189554 2.682103 4.492988 6.019793 6.367429 36 H 3.735857 5.601353 3.072234 3.328583 4.060266 37 H 2.447282 6.568833 8.109427 5.294499 6.158272 38 H 4.436491 8.158376 9.397672 7.228483 8.158806 39 H 6.782578 9.923758 11.104989 9.500534 10.454107 40 H 7.123273 8.922954 8.888344 9.048138 9.982955 41 H 4.915910 6.878432 6.613222 6.597473 7.520603 42 H 5.280920 6.500694 2.262611 3.352369 3.521169 43 H 4.705688 6.982312 3.837334 2.602951 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192430 6.625577 6.152786 0.000000 10 N 15.692322 14.241994 13.681349 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423183 12 C 1.321408 2.200126 1.341514 7.201610 14.609868 13 C 3.610148 2.432271 1.452609 4.906823 12.360037 14 C 4.482838 2.875964 2.439848 3.780512 11.382391 15 C 4.939962 3.754935 3.294233 3.592526 10.950815 16 C 5.567045 4.248881 4.218109 4.001539 11.076181 17 C 6.188438 5.228575 5.172262 4.759679 11.240727 18 C 6.480385 5.909417 5.551323 4.993099 11.045126 19 C 5.720245 5.397883 4.773883 4.965319 11.291178 20 C 4.790580 4.292769 3.550334 4.489871 11.404018 21 C 5.789287 4.341409 3.766944 2.407525 9.951615 22 C 7.091388 5.398181 5.049644 1.301142 8.877149 23 C 9.195597 7.255104 7.183474 2.306170 7.770792 24 C 9.307871 7.569489 7.258470 1.376669 6.866864 25 C 10.636328 8.983058 8.586957 2.458409 5.391225 26 C 11.812585 10.040211 9.744190 3.736388 4.832167 27 C 13.047334 11.342783 10.980911 4.875607 3.509407 28 C 13.224820 11.694984 11.193759 5.074081 2.595322 29 C 12.193003 10.809211 10.209117 4.227285 3.511381 30 C 10.865997 9.435920 8.869647 2.843746 4.834319 31 C 14.584249 13.101583 12.564415 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177885 33 H 2.148647 3.228253 2.129891 7.348126 14.530773 34 H 5.852597 4.211156 4.460644 4.124652 11.207271 35 H 7.527494 6.992501 6.631754 5.388718 10.715725 36 H 6.043905 4.889514 4.045173 2.564775 9.716914 37 H 10.054824 8.032600 8.076620 3.348709 7.733645 38 H 11.852782 9.950874 9.786043 4.090300 5.633829 39 H 13.956606 12.179346 11.879792 5.838753 3.489605 40 H 12.511707 11.286171 10.589259 4.860611 3.493035 41 H 10.090117 8.811855 8.149817 2.474757 5.651828 42 H 3.932299 3.306859 2.067297 4.960694 12.152952 43 H 4.154909 2.790455 2.084614 5.115241 12.454196 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060498 3.615605 1.517735 0.000000 15 C 4.680096 4.131139 2.687283 1.565047 0.000000 16 C 5.075437 5.052039 3.896615 2.591106 1.482718 17 C 5.831874 5.769989 4.997898 3.828727 2.454723 18 C 6.420137 5.923834 5.313468 4.369765 2.813792 19 C 5.880988 5.002177 4.510772 3.882127 2.425413 20 C 4.915486 3.924110 3.181872 2.683272 1.472572 21 C 5.488512 4.801300 2.599127 1.471724 1.581687 22 C 6.617472 6.182506 3.884516 2.622741 2.681122 23 C 8.507604 8.410283 6.087723 4.796092 4.887171 24 C 8.803029 8.386432 6.042519 4.837523 4.723828 25 C 10.203482 9.658071 7.322822 6.191121 5.953929 26 C 11.288798 10.873989 8.488834 7.335709 7.193031 27 C 12.581056 12.067149 9.696182 8.585991 8.361247 28 C 12.892434 12.178971 9.888108 8.853130 8.484767 29 C 11.961966 11.113206 8.913070 7.937713 7.470567 30 C 10.597486 9.809876 7.586694 6.568777 6.139885 31 C 14.289504 13.516067 11.248621 10.248161 9.840659 32 H 1.080144 3.134435 4.462588 4.877958 5.452596 33 H 3.148549 1.079562 2.878650 4.062502 4.430576 34 H 5.123606 5.452581 4.160399 2.760435 2.221624 35 H 7.487858 6.976984 6.342145 5.359613 3.797977 36 H 5.964518 4.904577 2.758839 2.181699 2.211478 37 H 9.279815 9.333727 7.032217 5.737954 5.863565 38 H 11.218103 10.984347 8.576819 7.390362 7.387627 39 H 13.432859 13.002732 10.603269 9.479060 9.310617 40 H 12.389228 11.395555 9.305758 8.417696 7.852752 41 H 9.921503 9.004405 6.888197 5.944414 5.410449 42 H 4.144098 2.666177 1.086697 2.175198 2.895929 43 H 3.901875 3.177162 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441977 2.733557 2.354442 1.332754 0.000000 21 C 2.640364 3.725780 4.038861 3.620602 2.644916 22 C 3.104038 4.127076 4.621788 4.560518 3.864020 23 C 4.749537 5.577999 6.285439 6.595019 6.128450 24 C 4.827569 5.531119 5.927100 6.117590 5.736717 25 C 6.067468 6.585223 6.785043 7.002115 6.782356 26 C 7.181390 7.699202 8.009213 8.322372 8.108955 27 C 8.371824 8.778015 8.951566 9.268334 9.156012 28 C 8.607181 8.896089 8.840912 9.080171 9.073045 29 C 7.711309 7.960597 7.756562 7.893750 7.915814 30 C 6.402033 6.755881 6.652750 6.765441 6.683978 31 C 9.965013 10.178001 10.037028 10.280932 10.346834 32 H 5.610249 6.297531 7.014776 6.626657 5.763088 33 H 5.521752 6.145588 6.050719 4.955862 3.930091 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480042 4.378058 4.351429 3.677938 2.713053 37 H 5.576275 6.349173 7.144588 7.560271 7.137614 38 H 7.277396 7.885849 8.378562 8.743400 8.450236 39 H 9.256050 9.671960 9.916929 10.283925 10.163913 40 H 8.173586 8.321013 7.930362 7.992952 8.107801 41 H 5.810615 6.126853 5.869480 5.857267 5.793950 42 H 4.299659 5.241497 5.259012 4.250274 2.948858 43 H 4.684340 5.885556 6.293556 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888797 2.423434 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092830 4.721728 3.031936 2.508900 1.400122 27 C 7.277338 5.973779 4.413122 3.780041 2.421866 28 C 7.448268 6.309159 5.212492 4.271562 2.795904 29 C 6.486389 5.518872 4.950493 3.764435 2.421400 30 C 5.127032 4.133957 3.767932 2.485271 1.399635 31 C 8.826466 7.727468 6.624253 5.707287 4.231644 32 H 6.315481 7.332223 9.050942 9.467978 10.897941 33 H 5.015770 6.466247 8.799938 8.613853 9.790055 34 H 2.970559 3.095063 4.331073 4.712630 6.045123 35 H 4.852998 5.237605 6.648619 6.199255 6.863418 36 H 1.085218 2.126524 4.476676 3.905423 4.939811 37 H 4.931870 3.482662 1.080052 2.210128 2.943450 38 H 6.288666 4.841491 2.741009 2.737984 2.161618 39 H 8.219790 6.866644 5.076038 4.654666 3.404963 40 H 6.946877 6.154669 5.889928 4.632301 3.404502 41 H 4.474328 3.737263 4.031208 2.675346 2.145878 42 H 2.759194 4.155280 6.490841 6.216842 7.364746 43 H 3.071428 4.103664 6.084765 6.131408 7.412098 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924725 13.243894 13.624956 12.745100 11.370406 33 H 11.060678 12.184857 12.180499 11.044734 9.796944 34 H 7.015245 8.278762 8.687432 7.934639 6.606545 35 H 8.041116 8.861372 8.657894 7.583542 6.612578 36 H 6.244998 7.312080 7.310685 6.236743 4.949923 37 H 2.926039 4.256369 5.285698 5.303295 4.303281 38 H 1.084509 2.131882 3.385317 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390702 3.870536 3.394038 2.146346 1.083397 42 H 8.609197 9.727399 9.769107 8.696834 7.431338 43 H 8.483156 9.704631 9.981035 9.093779 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035379 0.000000 33 H 13.469409 4.163579 0.000000 34 H 10.076626 5.522999 6.069723 0.000000 35 H 9.764497 8.052986 7.048947 4.189957 0.000000 36 H 8.628151 6.888610 4.887039 3.979833 5.095552 37 H 6.626181 9.743989 9.777934 5.031092 7.448034 38 H 4.584319 11.783620 11.266007 6.951041 8.482630 39 H 2.673876 14.058049 13.157562 9.082705 9.814373 40 H 2.675496 13.214873 11.231999 8.519170 7.681145 41 H 4.599064 10.739667 8.923921 6.167779 5.861420 42 H 11.075983 5.193386 2.573585 4.777060 6.232653 43 H 11.342379 4.808172 3.534763 4.762621 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585529 2.283887 0.000000 39 H 8.303486 4.712068 2.456255 0.000000 40 H 6.566191 6.320952 4.954722 4.299458 0.000000 41 H 4.166708 4.772120 4.293533 4.954555 2.478841 42 H 2.497730 7.499042 8.825697 10.684867 8.972535 43 H 3.210373 6.966702 8.492613 10.558922 9.547288 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241895 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2926460207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2585508107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2453 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001221 0.000000109 0.000000061 2 9 -0.000000239 -0.000001763 -0.000000011 3 9 -0.000001069 0.000000674 -0.000000026 4 8 0.000000798 0.000000259 0.000000323 5 1 0.000001115 0.000000587 -0.000000286 6 7 0.000000168 0.000000962 0.000000488 7 7 0.000000565 0.000001002 0.000000224 8 7 0.000000281 0.000001089 -0.000000274 9 7 0.000000201 -0.000000073 0.000000044 10 7 -0.000000829 -0.000001171 -0.000000170 11 6 0.000000547 0.000001257 -0.000000433 12 6 -0.000000325 0.000002152 0.000000058 13 6 0.000000232 0.000001211 0.000000100 14 6 0.000000910 0.000001243 -0.000000144 15 6 -0.000000795 -0.000000467 0.000000053 16 6 0.000000282 -0.000000805 -0.000000115 17 6 -0.000000495 -0.000000719 0.000000024 18 6 -0.000001216 -0.000001258 0.000000035 19 6 -0.000001529 -0.000000566 0.000000035 20 6 -0.000000674 0.000000516 -0.000000299 21 6 -0.000000204 0.000000547 0.000000071 22 6 0.000000528 -0.000000058 -0.000000121 23 6 0.000000866 -0.000000668 0.000000378 24 6 0.000000448 -0.000000389 -0.000000050 25 6 0.000000217 -0.000000667 0.000000050 26 6 0.000000563 -0.000000767 0.000000217 27 6 0.000000360 -0.000001305 -0.000000246 28 6 -0.000000329 -0.000000721 0.000000029 29 6 -0.000000641 -0.000000624 -0.000000305 30 6 -0.000000494 -0.000000158 -0.000000006 31 6 -0.000000724 -0.000000793 0.000000265 32 1 0.000000944 0.000000865 0.000000084 33 1 -0.000000673 0.000001814 -0.000000182 34 1 0.000000524 -0.000000720 0.000000094 35 1 -0.000001483 -0.000001377 -0.000000044 36 1 -0.000000416 0.000000833 -0.000000104 37 1 0.000001488 -0.000000785 0.000000100 38 1 0.000001157 -0.000000818 0.000000058 39 1 0.000000634 -0.000001118 0.000000087 40 1 -0.000001317 -0.000000422 -0.000000052 41 1 -0.000000845 -0.000000246 0.000000034 42 1 -0.000000272 0.000001582 -0.000000101 43 1 0.000000523 0.000001756 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000114 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -8.19D-11 DEPred=-3.22D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 4.51D-05 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00190 0.00308 0.00640 0.01042 0.01120 Eigenvalues --- 0.01358 0.01482 0.01538 0.01668 0.01800 Eigenvalues --- 0.01856 0.01891 0.01937 0.02074 0.02098 Eigenvalues --- 0.02110 0.02151 0.02160 0.02188 0.02196 Eigenvalues --- 0.02213 0.02216 0.02225 0.02292 0.02339 Eigenvalues --- 0.02416 0.02484 0.02519 0.02539 0.02601 Eigenvalues --- 0.02761 0.03329 0.04218 0.04263 0.05252 Eigenvalues --- 0.05458 0.05752 0.06263 0.06612 0.07156 Eigenvalues --- 0.08078 0.08519 0.09212 0.10392 0.12273 Eigenvalues --- 0.12995 0.14898 0.15845 0.15920 0.15981 Eigenvalues --- 0.15994 0.16003 0.16006 0.16007 0.16161 Eigenvalues --- 0.16574 0.17594 0.18489 0.19395 0.20733 Eigenvalues --- 0.22008 0.22604 0.22677 0.22914 0.23813 Eigenvalues --- 0.23951 0.24317 0.24584 0.24732 0.24937 Eigenvalues --- 0.24962 0.25031 0.25330 0.25960 0.28069 Eigenvalues --- 0.29425 0.29902 0.30966 0.31381 0.32632 Eigenvalues --- 0.33263 0.34176 0.34393 0.34842 0.34960 Eigenvalues --- 0.35045 0.35053 0.35276 0.35366 0.35407 Eigenvalues --- 0.35433 0.35458 0.35578 0.35761 0.35924 Eigenvalues --- 0.36037 0.36113 0.36703 0.40038 0.40741 Eigenvalues --- 0.42012 0.42540 0.44994 0.45803 0.46504 Eigenvalues --- 0.46539 0.47479 0.48122 0.49328 0.49917 Eigenvalues --- 0.50841 0.50994 0.51330 0.52500 0.53362 Eigenvalues --- 0.55449 0.56508 0.56705 0.58101 0.61000 Eigenvalues --- 0.64377 0.66561 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.44731482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89594278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79358 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00495 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 0.00000 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-0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12402 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000023 0.000004 NO Predicted change in Energy=-2.600105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678265 5.265745 7.283586 2 9 0 -1.111044 8.030001 3.892956 3 9 0 3.897555 9.709762 3.962249 4 8 0 3.114847 5.645522 4.846751 5 1 0 3.305234 5.419888 3.914565 6 7 0 5.271673 7.433096 0.934537 7 7 0 4.407495 6.016311 2.458037 8 7 0 4.979565 7.079164 3.073138 9 7 0 2.051322 7.512376 8.467068 10 7 0 -0.486905 9.388523 15.400500 11 6 0 4.606334 6.279155 1.178500 12 6 0 5.483533 7.910211 2.148455 13 6 0 4.950078 7.183759 4.521677 14 6 0 3.545569 6.938737 5.042094 15 6 0 2.435137 8.036260 4.933724 16 6 0 1.072695 7.564816 4.587386 17 6 0 0.123232 8.443629 4.216222 18 6 0 0.363697 9.863849 4.398498 19 6 0 1.651375 10.255456 4.347632 20 6 0 2.672407 9.404187 4.442862 21 6 0 3.087126 7.561440 6.294310 22 6 0 2.307818 6.889492 7.353876 23 6 0 1.028211 5.482471 8.855853 24 6 0 1.325837 6.727909 9.335112 25 6 0 0.937922 7.282063 10.646762 26 6 0 0.400791 6.470014 11.652947 27 6 0 0.030606 7.006993 12.875338 28 6 0 0.199786 8.375847 13.111691 29 6 0 0.742327 9.196089 12.116941 30 6 0 1.107153 8.648726 10.896910 31 6 0 -0.180020 8.936425 14.377728 32 1 0 4.258690 5.613565 0.402069 33 1 0 5.981542 8.834237 2.400681 34 1 0 0.846898 6.508600 4.652000 35 1 0 -0.458153 10.489123 4.741570 36 1 0 3.722844 8.338654 6.706011 37 1 0 0.461581 4.693779 9.328512 38 1 0 0.278695 5.404601 11.491245 39 1 0 -0.383213 6.371526 13.649977 40 1 0 0.874029 10.256039 12.302667 41 1 0 1.528195 9.277117 10.121283 42 1 0 5.324966 8.165710 4.797619 43 1 0 5.599303 6.415126 4.949464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188230 0.000000 3 F 5.975434 5.283225 0.000000 4 O 2.854148 4.945060 4.232378 0.000000 5 H 3.744474 5.129977 4.330835 0.977818 0.000000 6 N 7.610546 7.060285 4.029695 4.811729 4.098836 7 N 5.594459 6.047166 4.020482 2.741237 1.921504 8 N 5.649331 6.218659 2.980152 2.945879 2.502915 9 N 2.566544 5.584890 5.341392 4.209860 5.164889 10 N 9.357860 11.604253 12.253989 11.762835 12.730163 11 C 6.846361 6.566745 4.474448 4.010248 3.149167 12 C 6.916851 6.822468 3.007251 4.245031 3.750445 13 C 4.691661 6.152123 2.793108 2.416593 2.487034 14 C 3.363035 4.918884 2.994752 1.376984 1.906826 15 C 3.710857 3.695759 2.425498 2.487005 2.939584 16 C 3.594709 2.338236 3.601586 2.814487 3.168221 17 C 4.682499 1.341278 3.989124 4.144482 4.399902 18 C 5.585193 2.406955 3.564016 5.056089 5.351226 19 C 5.789453 3.576358 2.343422 4.862341 5.128890 20 C 5.117102 4.062669 1.351057 3.806106 4.068686 21 C 2.869455 4.859082 3.272704 2.401445 3.208894 22 C 1.742937 4.996734 4.688744 2.912805 3.870844 23 C 1.715098 5.974669 7.074636 4.522558 5.441054 24 C 2.543794 6.103351 6.661294 4.951515 5.917031 25 C 3.990564 7.097293 7.702978 6.407605 7.375252 26 C 4.708876 8.058329 9.048213 7.373614 8.331933 27 C 6.083947 9.112250 10.084712 8.707718 9.671480 28 C 6.769449 9.317884 9.958168 9.179406 10.147346 29 C 6.299595 8.510504 8.758899 8.431550 9.386541 30 C 4.982653 7.372828 7.549945 7.046594 8.000630 31 C 8.200852 10.564983 11.211908 10.607814 11.575440 32 H 7.357639 6.845400 5.439129 4.589618 3.644752 33 H 7.422607 7.292357 2.747370 4.936507 4.594807 34 H 3.026732 2.593134 4.475456 2.434425 2.787924 35 H 6.189491 2.682106 4.492988 6.019789 6.367430 36 H 3.735862 5.601341 3.072245 3.328584 4.060267 37 H 2.447282 6.568775 8.109425 5.294508 6.158280 38 H 4.436493 8.158315 9.397677 7.228492 8.158814 39 H 6.782579 9.923696 11.104993 9.500542 10.454114 40 H 7.123272 8.922948 8.888346 9.048139 9.982953 41 H 4.915908 6.878440 6.613226 6.597472 7.520601 42 H 5.280933 6.500696 2.262618 3.352370 3.521170 43 H 4.705713 6.982319 3.837338 2.602952 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192433 6.625573 6.152784 0.000000 10 N 15.692322 14.241991 13.681347 7.618071 0.000000 11 C 1.354170 1.321301 2.090208 7.821261 15.423181 12 C 1.321408 2.200126 1.341514 7.201611 14.609867 13 C 3.610147 2.432271 1.452609 4.906820 12.360038 14 C 4.482840 2.875959 2.439847 3.780513 11.382392 15 C 4.939963 3.754919 3.294226 3.592532 10.950815 16 C 5.567052 4.248869 4.218108 4.001549 11.076177 17 C 6.188463 5.228576 5.172270 4.759670 11.240692 18 C 6.480417 5.909420 5.551332 4.993072 11.045067 19 C 5.720270 5.397881 4.773889 4.965300 11.291134 20 C 4.790587 4.292758 3.550332 4.489869 11.404004 21 C 5.789290 4.341405 3.766943 2.407524 9.951614 22 C 7.091392 5.398178 5.049646 1.301142 8.877150 23 C 9.195605 7.255108 7.183482 2.306170 7.770792 24 C 9.307876 7.569488 7.258472 1.376669 6.866864 25 C 10.636331 8.983056 8.586957 2.458409 5.391226 26 C 11.812592 10.040214 9.744196 3.736388 4.832168 27 C 13.047339 11.342785 10.980916 4.875608 3.509408 28 C 13.224821 11.694981 11.193758 5.074081 2.595323 29 C 12.193001 10.809203 10.209110 4.227284 3.511382 30 C 10.865995 9.435913 8.869639 2.843744 4.834319 31 C 14.584250 13.101581 12.564414 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177883 33 H 2.148647 3.228253 2.129891 7.348129 14.530772 34 H 5.852594 4.211137 4.460638 4.124676 11.207285 35 H 7.527530 6.992504 6.631762 5.388676 10.715640 36 H 6.043907 4.889511 4.045173 2.564769 9.716910 37 H 10.054833 8.032606 8.076629 3.348709 7.733646 38 H 11.852793 9.950881 9.786054 4.090302 5.633830 39 H 13.956614 12.179351 11.879800 5.838754 3.489606 40 H 12.511700 11.286161 10.589247 4.860610 3.493035 41 H 10.090111 8.811843 8.149804 2.474754 5.651828 42 H 3.932297 3.306858 2.067297 4.960690 12.152950 43 H 4.154905 2.790460 2.084615 5.115238 12.454202 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538599 0.000000 14 C 4.060496 3.615607 1.517734 0.000000 15 C 4.680087 4.131141 2.687279 1.565043 0.000000 16 C 5.075433 5.052046 3.896616 2.591107 1.482719 17 C 5.831887 5.770010 4.997902 3.828728 2.454723 18 C 6.420154 5.923859 5.313468 4.369761 2.813790 19 C 5.880999 5.002198 4.510771 3.882122 2.425411 20 C 4.915481 3.924117 3.181870 2.683270 1.472572 21 C 5.488511 4.801304 2.599127 1.471724 1.581688 22 C 6.617473 6.182510 3.884518 2.622744 2.681123 23 C 8.507609 8.410291 6.087734 4.796097 4.887164 24 C 8.803031 8.386436 6.042523 4.837526 4.723827 25 C 10.203483 9.658073 7.322823 6.191123 5.953930 26 C 11.288802 10.873996 8.488843 7.335714 7.193028 27 C 12.581059 12.067155 9.696190 8.585996 8.361244 28 C 12.892433 12.178971 9.888109 8.853131 8.484767 29 C 11.961962 11.113200 8.913062 7.937711 7.470570 30 C 10.597482 9.809871 7.586686 6.568775 6.139890 31 C 14.289503 13.516067 11.248622 10.248162 9.840659 32 H 1.080144 3.134435 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878649 4.062506 4.430583 34 H 5.123593 5.452580 4.160398 2.760438 2.221625 35 H 7.487879 6.977010 6.342141 5.359604 3.797972 36 H 5.964517 4.904580 2.758841 2.181700 2.211479 37 H 9.279821 9.333737 7.032231 5.737960 5.863554 38 H 11.218110 10.984358 8.576835 7.390371 7.387622 39 H 13.432864 13.002740 10.603282 9.479066 9.310612 40 H 12.389221 11.395545 9.305745 8.417692 7.852758 41 H 9.921496 9.004394 6.888180 5.944408 5.410457 42 H 4.144097 2.666175 1.086697 2.175198 2.895927 43 H 3.901876 3.177157 1.093293 2.121455 3.555315 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413278 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640365 3.725772 4.038843 3.620588 2.644913 22 C 3.104038 4.127061 4.621760 4.560497 3.864016 23 C 4.749520 5.577959 6.285385 6.594981 6.128435 24 C 4.827566 5.531093 5.927056 6.117558 5.736708 25 C 6.067467 6.585196 6.784996 7.002080 6.782347 26 C 7.181378 7.699161 8.009153 8.322329 8.108941 27 C 8.371814 8.777972 8.951503 9.268289 9.155998 28 C 8.607178 8.896057 8.840857 9.080131 9.073033 29 C 7.711316 7.960580 7.756522 7.893718 7.915807 30 C 6.402042 6.755869 6.652715 6.765413 6.683972 31 C 9.965009 10.177968 10.036971 10.280890 10.346821 32 H 5.610242 6.297542 7.014793 6.626666 5.763082 33 H 5.521765 6.145614 6.050749 4.955888 3.930105 34 H 1.082012 2.111382 3.399330 3.844315 3.429380 35 H 3.304368 2.190444 1.088166 2.158680 3.326668 36 H 3.480042 4.378046 4.351403 3.677916 2.713047 37 H 5.576252 6.349124 7.144526 7.560227 7.137595 38 H 7.277378 7.885799 8.378495 8.743355 8.450222 39 H 9.256034 9.671910 9.916857 10.283875 10.163897 40 H 8.173599 8.321005 7.930331 7.992925 8.107795 41 H 5.810635 6.126857 5.869462 5.857250 5.793948 42 H 4.299660 5.241498 5.259008 4.250270 2.948855 43 H 4.684342 5.885560 6.293554 5.540439 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092832 4.721729 3.031935 2.508900 1.400122 27 C 7.277338 5.973780 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212492 4.271562 2.795904 29 C 6.486385 5.518871 4.950493 3.764435 2.421400 30 C 5.127027 4.133956 3.767932 2.485271 1.399635 31 C 8.826465 7.727469 6.624253 5.707287 4.231644 32 H 6.315479 7.332224 9.050947 9.467980 10.897942 33 H 5.015776 6.466253 8.799947 8.613858 9.790057 34 H 2.970568 3.095077 4.331073 4.712645 6.045140 35 H 4.852971 5.237565 6.648546 6.199192 6.863349 36 H 1.085218 2.126523 4.476678 3.905421 4.939808 37 H 4.931871 3.482662 1.080052 2.210128 2.943450 38 H 6.288670 4.841494 2.741009 2.737985 2.161618 39 H 8.219792 6.866646 5.076038 4.654667 3.404963 40 H 6.946871 6.154667 5.889928 4.632301 3.404502 41 H 4.474320 3.737260 4.031208 2.675346 2.145878 42 H 2.759194 4.155281 6.490850 6.216843 7.364745 43 H 3.071429 4.103668 6.084784 6.131415 7.412103 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924728 13.243895 13.624955 12.745097 11.370403 33 H 11.060686 12.184864 12.180500 11.044728 9.796938 34 H 7.015252 8.278769 8.687448 7.934663 6.606571 35 H 8.041029 8.861281 8.657814 7.583481 6.612523 36 H 6.245000 7.312082 7.310681 6.236733 4.949911 37 H 2.926039 4.256368 5.285698 5.303296 4.303282 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870536 3.394038 2.146346 1.083397 42 H 8.609205 9.727405 9.769105 8.696823 7.431326 43 H 8.483173 9.704647 9.981040 9.093772 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035378 0.000000 33 H 13.469408 4.163579 0.000000 34 H 10.076641 5.522981 6.069728 0.000000 35 H 9.764414 8.053008 7.048978 4.189958 0.000000 36 H 8.628147 6.888609 4.887043 3.979841 5.095517 37 H 6.626182 9.743994 9.777945 5.031085 7.447950 38 H 4.584320 11.783626 11.266021 6.951039 8.482536 39 H 2.673877 14.058052 13.157573 9.082706 9.814272 40 H 2.675496 13.214867 11.231988 8.519199 7.681096 41 H 4.599064 10.739662 8.923909 6.167813 5.861387 42 H 11.075982 5.193384 2.573584 4.777061 6.232644 43 H 11.342385 4.808174 3.534756 4.762623 7.302975 36 37 38 39 40 36 H 0.000000 37 H 5.549637 0.000000 38 H 6.585537 2.283885 0.000000 39 H 8.303491 4.712066 2.456255 0.000000 40 H 6.566176 6.320953 4.954723 4.299458 0.000000 41 H 4.166687 4.772121 4.293533 4.954555 2.478841 42 H 2.497732 7.499054 8.825712 10.684879 8.972517 43 H 3.210376 6.966727 8.492639 10.558945 9.547273 41 42 43 41 H 0.000000 42 H 6.632654 0.000000 43 H 7.177230 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241904 0.0642012 0.0618380 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2937075330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2596122899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000017 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2165 398. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001552 0.000000004 0.000000045 2 9 -0.000000216 -0.000001710 -0.000000078 3 9 -0.000001328 0.000000792 0.000000054 4 8 0.000000878 0.000000391 0.000000630 5 1 0.000001105 0.000000533 -0.000000349 6 7 -0.000000521 0.000001180 0.000000385 7 7 0.000001112 0.000001049 0.000000007 8 7 -0.000000006 0.000001237 0.000000133 9 7 0.000000065 0.000000015 -0.000000066 10 7 -0.000000858 -0.000001121 -0.000000022 11 6 0.000000787 0.000001192 -0.000000636 12 6 0.000000171 0.000001705 -0.000000129 13 6 0.000000182 0.000001482 0.000000119 14 6 0.000000606 0.000000337 0.000000092 15 6 -0.000000654 0.000000367 0.000000295 16 6 0.000000253 -0.000000921 0.000000058 17 6 -0.000000585 -0.000000922 0.000000081 18 6 -0.000001354 -0.000001067 -0.000000221 19 6 -0.000001332 -0.000000684 -0.000000002 20 6 -0.000000569 0.000000478 -0.000000178 21 6 0.000000099 0.000000531 -0.000000333 22 6 0.000000010 0.000000022 -0.000000138 23 6 0.000000719 -0.000000609 0.000000325 24 6 0.000000564 -0.000000390 -0.000000077 25 6 0.000000157 -0.000000718 0.000000019 26 6 0.000000451 -0.000000736 0.000000303 27 6 0.000000457 -0.000001246 -0.000000221 28 6 -0.000000416 -0.000000604 0.000000195 29 6 -0.000000793 -0.000000691 -0.000000259 30 6 -0.000000458 -0.000000059 0.000000091 31 6 -0.000000484 -0.000001037 -0.000000198 32 1 0.000000953 0.000000856 0.000000104 33 1 -0.000000666 0.000001767 -0.000000151 34 1 0.000000487 -0.000000632 0.000000098 35 1 -0.000001556 -0.000001345 -0.000000134 36 1 -0.000000391 0.000000725 -0.000000048 37 1 0.000001598 -0.000000797 0.000000101 38 1 0.000001219 -0.000000798 0.000000108 39 1 0.000000747 -0.000001118 0.000000085 40 1 -0.000001327 -0.000000480 -0.000000077 41 1 -0.000000902 -0.000000253 0.000000026 42 1 -0.000000261 0.000001503 -0.000000060 43 1 0.000000501 0.000001770 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000737 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 0.000000127 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 2.14D-11 DEPred=-2.60D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.09D-04 DXMaxT set to 1.07D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00197 0.00236 0.00618 0.01053 0.01116 Eigenvalues --- 0.01352 0.01523 0.01536 0.01668 0.01802 Eigenvalues --- 0.01855 0.01911 0.01937 0.02072 0.02100 Eigenvalues --- 0.02116 0.02152 0.02159 0.02188 0.02194 Eigenvalues --- 0.02213 0.02216 0.02232 0.02333 0.02349 Eigenvalues --- 0.02423 0.02510 0.02521 0.02586 0.02658 Eigenvalues --- 0.02817 0.03329 0.04069 0.04281 0.05240 Eigenvalues --- 0.05512 0.05793 0.06270 0.06632 0.07176 Eigenvalues --- 0.08140 0.08599 0.09217 0.10370 0.12165 Eigenvalues --- 0.13007 0.15025 0.15851 0.15883 0.15983 Eigenvalues --- 0.15997 0.16004 0.16006 0.16009 0.16156 Eigenvalues --- 0.16668 0.17555 0.18552 0.19546 0.20687 Eigenvalues --- 0.22001 0.22450 0.22753 0.22905 0.23827 Eigenvalues --- 0.23917 0.24342 0.24669 0.24676 0.24959 Eigenvalues --- 0.25006 0.25069 0.25614 0.25987 0.28090 Eigenvalues --- 0.29178 0.29911 0.31144 0.31163 0.32677 Eigenvalues --- 0.33144 0.33571 0.34360 0.34753 0.34956 Eigenvalues --- 0.35038 0.35058 0.35259 0.35353 0.35402 Eigenvalues --- 0.35421 0.35454 0.35584 0.35709 0.35777 Eigenvalues --- 0.36005 0.36105 0.36879 0.40013 0.40827 Eigenvalues --- 0.42009 0.42541 0.44226 0.45805 0.46499 Eigenvalues --- 0.46597 0.47543 0.48135 0.49183 0.49936 Eigenvalues --- 0.50746 0.50975 0.51497 0.52520 0.53315 Eigenvalues --- 0.55135 0.56636 0.56834 0.58094 0.61168 Eigenvalues --- 0.64379 0.66592 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.66137417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96663931D-03 Quartic linear search produced a step of -0.69642. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 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2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 -0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 -0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 0.00000 1.86612 A3 1.79358 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 0.00000 -0.00000 1.90889 A6 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 -0.00000 0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 0.00000 2.00495 A24 2.11722 -0.00000 -0.00000 0.00000 0.00000 2.11722 A25 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-0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.143782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678282 5.265739 7.283597 2 9 0 -1.111028 8.030015 3.892923 3 9 0 3.897582 9.709765 3.962285 4 8 0 3.114835 5.645526 4.846751 5 1 0 3.305223 5.419891 3.914565 6 7 0 5.271647 7.433100 0.934538 7 7 0 4.407490 6.016304 2.458038 8 7 0 4.979559 7.079157 3.073140 9 7 0 2.051315 7.512378 8.467069 10 7 0 -0.486910 9.388516 15.400503 11 6 0 4.606316 6.279155 1.178501 12 6 0 5.483515 7.910211 2.148456 13 6 0 4.950077 7.183748 4.521678 14 6 0 3.545567 6.938735 5.042099 15 6 0 2.435140 8.036270 4.933734 16 6 0 1.072700 7.564829 4.587390 17 6 0 0.123245 8.443643 4.216200 18 6 0 0.363714 9.863863 4.398459 19 6 0 1.651394 10.255466 4.347611 20 6 0 2.672421 9.404194 4.442870 21 6 0 3.087129 7.561439 6.294315 22 6 0 2.307818 6.889492 7.353880 23 6 0 1.028224 5.482465 8.855862 24 6 0 1.325838 6.727908 9.335116 25 6 0 0.937919 7.282062 10.646765 26 6 0 0.400811 6.470007 11.652957 27 6 0 0.030625 7.006984 12.875349 28 6 0 0.199782 8.375843 13.111694 29 6 0 0.742299 9.196091 12.116936 30 6 0 1.107127 8.648728 10.896905 31 6 0 -0.180024 8.936420 14.377732 32 1 0 4.258669 5.613567 0.402070 33 1 0 5.981523 8.834237 2.400680 34 1 0 0.846894 6.508617 4.652019 35 1 0 -0.458141 10.489145 4.741506 36 1 0 3.722855 8.338647 6.706017 37 1 0 0.461602 4.693769 9.328524 38 1 0 0.278735 5.404591 11.491262 39 1 0 -0.383175 6.371514 13.649994 40 1 0 0.873983 10.256044 12.302656 41 1 0 1.528151 9.277124 10.121273 42 1 0 5.324975 8.165693 4.797623 43 1 0 5.599295 6.415107 4.949461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188270 0.000000 3 F 5.975430 5.283232 0.000000 4 O 2.854144 4.945048 4.232377 0.000000 5 H 3.744472 5.129961 4.330841 0.977819 0.000000 6 N 7.610537 7.060233 4.029703 4.811722 4.098829 7 N 5.594456 6.047146 4.020500 2.741238 1.921503 8 N 5.649324 6.218636 2.980160 2.945878 2.502911 9 N 2.566544 5.584905 5.341375 4.209859 5.164889 10 N 9.357859 11.604286 12.253971 11.762833 12.730162 11 C 6.846356 6.566706 4.474466 4.010245 3.149163 12 C 6.916842 6.822428 3.007251 4.245025 3.750439 13 C 4.691651 6.152113 2.793103 2.416592 2.487031 14 C 3.363031 4.918879 2.994748 1.376983 1.906826 15 C 3.710866 3.695759 2.425497 2.487008 2.939590 16 C 3.594729 2.338236 3.601592 2.814483 3.168220 17 C 4.682535 1.341278 3.989130 4.144474 4.399891 18 C 5.585235 2.406954 3.564017 5.056086 5.351216 19 C 5.789483 3.576360 2.343421 4.862340 5.128885 20 C 5.117113 4.062671 1.351057 3.806105 4.068687 21 C 2.869454 4.859091 3.272690 2.401444 3.208894 22 C 1.742937 4.996751 4.688731 2.912803 3.870843 23 C 1.715099 5.974711 7.074628 4.522555 5.441052 24 C 2.543794 6.103381 6.661280 4.951513 5.917030 25 C 3.990564 7.097323 7.702962 6.407603 7.375251 26 C 4.708876 8.058375 9.048198 7.373611 8.331931 27 C 6.083946 9.112295 10.084695 8.707715 9.671479 28 C 6.769449 9.317916 9.958150 9.179404 10.147345 29 C 6.299595 8.510519 8.758881 8.431549 9.386541 30 C 4.982653 7.372840 7.549927 7.046594 8.000631 31 C 8.200851 10.565015 11.211889 10.607812 11.575439 32 H 7.357635 6.845358 5.439151 4.589615 3.644749 33 H 7.422596 7.292314 2.747357 4.936502 4.594800 34 H 3.026740 2.593133 4.475464 2.434421 2.787929 35 H 6.189548 2.682103 4.492988 6.019791 6.367423 36 H 3.735858 5.601355 3.072224 3.328583 4.060266 37 H 2.447282 6.568825 8.109420 5.294504 6.158278 38 H 4.436492 8.158372 9.397663 7.228488 8.158811 39 H 6.782578 9.923751 11.104977 9.500538 10.454112 40 H 7.123272 8.922952 8.888327 9.048139 9.982954 41 H 4.915908 6.878436 6.613207 6.597473 7.520602 42 H 5.280925 6.500695 2.262609 3.352369 3.521168 43 H 4.705696 6.982309 3.837331 2.602949 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625575 6.152785 0.000000 10 N 15.692316 14.241994 13.681349 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423179 12 C 1.321408 2.200126 1.341515 7.201606 14.609864 13 C 3.610147 2.432271 1.452609 4.906824 12.360043 14 C 4.482834 2.875963 2.439847 3.780512 11.382392 15 C 4.939955 3.754930 3.294229 3.592525 10.950808 16 C 5.567032 4.248870 4.218102 4.001542 11.076174 17 C 6.188420 5.228562 5.172252 4.759684 11.240717 18 C 6.480367 5.909405 5.551314 4.993102 11.045112 19 C 5.720231 5.397874 4.773876 4.965320 11.291164 20 C 4.790572 4.292764 3.550330 4.489868 11.404006 21 C 5.789283 4.341407 3.766943 2.407525 9.951615 22 C 7.091385 5.398180 5.049644 1.301142 8.877149 23 C 9.195596 7.255107 7.183478 2.306170 7.770792 24 C 9.307868 7.569489 7.258471 1.376669 6.866864 25 C 10.636323 8.983058 8.586957 2.458409 5.391226 26 C 11.812583 10.040213 9.744192 3.736387 4.832168 27 C 13.047331 11.342785 10.980913 4.875607 3.509408 28 C 13.224814 11.694983 11.193759 5.074081 2.595323 29 C 12.192996 10.809208 10.209115 4.227285 3.511382 30 C 10.865990 9.435918 8.869645 2.843746 4.834319 31 C 14.584243 13.101583 12.564415 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177879 33 H 2.148647 3.228254 2.129892 7.348123 14.530769 34 H 5.852587 4.211148 4.460639 4.124654 11.207265 35 H 7.527475 6.992489 6.631746 5.388722 10.715710 36 H 6.043902 4.889513 4.045173 2.564774 9.716915 37 H 10.054823 8.032603 8.076624 3.348709 7.733645 38 H 11.852782 9.950877 9.786046 4.090300 5.633830 39 H 13.956604 12.179349 11.879795 5.838753 3.489606 40 H 12.511697 11.286168 10.589256 4.860612 3.493035 41 H 10.090108 8.811851 8.149813 2.474757 5.651828 42 H 3.932298 3.306859 2.067297 4.960695 12.152957 43 H 4.154909 2.790454 2.084614 5.115245 12.454210 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615602 1.517734 0.000000 15 C 4.680089 4.131133 2.687284 1.565047 0.000000 16 C 5.075424 5.052028 3.896614 2.591105 1.482718 17 C 5.831856 5.769975 4.997895 3.828726 2.454723 18 C 6.420120 5.923819 5.313467 4.369763 2.813791 19 C 5.880975 5.002165 4.510771 3.882127 2.425414 20 C 4.915478 3.924101 3.181872 2.683271 1.472572 21 C 5.488509 4.801297 2.599128 1.471724 1.581687 22 C 6.617470 6.182504 3.884518 2.622742 2.681122 23 C 8.507604 8.410283 6.087728 4.796095 4.887168 24 C 8.803027 8.386430 6.042523 4.837524 4.723825 25 C 10.203480 9.658068 7.322825 6.191122 5.953925 26 C 11.288797 10.873988 8.488839 7.335711 7.193027 27 C 12.581055 12.067148 9.696188 8.585993 8.361242 28 C 12.892430 12.178967 9.888112 8.853131 8.484761 29 C 11.961960 11.113200 8.913072 7.937713 7.470561 30 C 10.597480 9.809870 7.586696 6.568776 6.139880 31 C 14.289500 13.516064 11.248626 10.248162 9.840653 32 H 1.080144 3.134436 4.462588 4.877956 5.452589 33 H 3.148550 1.079562 2.878651 4.062500 4.430570 34 H 5.123596 5.452573 4.160397 2.760435 2.221624 35 H 7.487840 6.976969 6.342144 5.359612 3.797976 36 H 5.964516 4.904574 2.758841 2.181699 2.211477 37 H 9.279816 9.333729 7.032224 5.737958 5.863561 38 H 11.218104 10.984347 8.576825 7.390365 7.387624 39 H 13.432859 13.002732 10.603276 9.479062 9.310612 40 H 12.389221 11.395547 9.305759 8.417695 7.852746 41 H 9.921496 9.004397 6.888197 5.944412 5.410444 42 H 4.144098 2.666176 1.086697 2.175199 2.895933 43 H 3.901875 3.177164 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640365 3.725782 4.038863 3.620604 2.644915 22 C 3.104040 4.127079 4.621789 4.560518 3.864019 23 C 4.749533 5.577995 6.285433 6.595014 6.128445 24 C 4.827568 5.531119 5.927097 6.117586 5.736712 25 C 6.067466 6.585221 6.785038 7.002109 6.782349 26 C 7.181386 7.699198 8.009206 8.322365 8.108948 27 C 8.371820 8.778008 8.951557 9.268325 9.156003 28 C 8.607176 8.896082 8.840902 9.080161 9.073035 29 C 7.711305 7.960593 7.756554 7.893741 7.915805 30 C 6.402031 6.755879 6.652745 6.765434 6.683969 31 C 9.965007 10.177993 10.037016 10.280920 10.346823 32 H 5.610235 6.297511 7.014757 6.626643 5.763081 33 H 5.521743 6.145575 6.050705 4.955850 3.930083 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480043 4.378060 4.351429 3.677938 2.713050 37 H 5.576269 6.349166 7.144579 7.560264 7.137608 38 H 7.277393 7.885845 8.378555 8.743394 8.450230 39 H 9.256045 9.671952 9.916918 10.283915 10.163905 40 H 8.173582 8.321009 7.930354 7.992942 8.107791 41 H 5.810615 6.126854 5.869478 5.857262 5.793942 42 H 4.299661 5.241498 5.259014 4.250277 2.948861 43 H 4.684338 5.885554 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092830 4.721728 3.031935 2.508900 1.400122 27 C 7.277338 5.973779 4.413121 3.780041 2.421866 28 C 7.448268 6.309159 5.212491 4.271562 2.795904 29 C 6.486388 5.518872 4.950492 3.764434 2.421399 30 C 5.127031 4.133957 3.767931 2.485271 1.399635 31 C 8.826466 7.727469 6.624252 5.707287 4.231644 32 H 6.315478 7.332221 9.050942 9.467976 10.897938 33 H 5.015768 6.466245 8.799939 8.613851 9.790052 34 H 2.970560 3.095064 4.331070 4.712629 6.045121 35 H 4.853000 5.237607 6.648613 6.199253 6.863414 36 H 1.085218 2.126524 4.476677 3.905423 4.939811 37 H 4.931871 3.482662 1.080052 2.210128 2.943450 38 H 6.288667 4.841492 2.741009 2.737984 2.161618 39 H 8.219790 6.866644 5.076038 4.654666 3.404963 40 H 6.946875 6.154668 5.889927 4.632301 3.404502 41 H 4.474326 3.737262 4.031207 2.675346 2.145878 42 H 2.759196 4.155282 6.490846 6.216845 7.364749 43 H 3.071431 4.103668 6.084774 6.131415 7.412106 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924724 13.243891 13.624951 12.745094 11.370400 33 H 11.060677 12.184856 12.180496 11.044729 9.796938 34 H 7.015242 8.278757 8.687428 7.934636 6.606543 35 H 8.041108 8.861361 8.657884 7.583535 6.612574 36 H 6.244999 7.312081 7.310686 6.236743 4.949922 37 H 2.926040 4.256368 5.285698 5.303294 4.303281 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609202 9.727404 9.769112 8.696837 7.431339 43 H 8.483167 9.704643 9.981046 9.093788 7.780792 31 32 33 34 35 31 C 0.000000 32 H 15.035375 0.000000 33 H 13.469405 4.163579 0.000000 34 H 10.076621 5.522987 6.069717 0.000000 35 H 9.764484 8.052967 7.048933 4.189956 0.000000 36 H 8.628152 6.888608 4.887036 3.979834 5.095554 37 H 6.626181 9.743990 9.777936 5.031086 7.448023 38 H 4.584320 11.783621 11.266008 6.951038 8.482622 39 H 2.673877 14.058048 13.157563 9.082700 9.814360 40 H 2.675496 13.214865 11.231991 8.519167 7.681138 41 H 4.599064 10.739660 8.923913 6.167778 5.861419 42 H 11.075988 5.193386 2.573586 4.777062 6.232657 43 H 11.342391 4.808172 3.534766 4.762618 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585530 2.283887 0.000000 39 H 8.303488 4.712067 2.456255 0.000000 40 H 6.566190 6.320951 4.954723 4.299458 0.000000 41 H 4.166705 4.772119 4.293533 4.954555 2.478841 42 H 2.497733 7.499048 8.825702 10.684874 8.972537 43 H 3.210377 6.966713 8.492624 10.558936 9.547295 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177255 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241902 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2932897233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2591944953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000007 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2334 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001245 -0.000000125 0.000000022 2 9 -0.000000245 -0.000001755 -0.000000012 3 9 -0.000001250 0.000000742 -0.000000082 4 8 0.000000971 0.000000254 0.000000166 5 1 0.000001032 0.000000550 0.000000005 6 7 -0.000000012 0.000001322 0.000000016 7 7 0.000000811 0.000001086 0.000000093 8 7 0.000000066 0.000001261 -0.000000072 9 7 0.000000123 0.000000038 0.000000072 10 7 -0.000000835 -0.000001102 0.000000061 11 6 0.000000738 0.000001160 -0.000000153 12 6 -0.000000126 0.000001592 -0.000000057 13 6 0.000000192 0.000001340 0.000000053 14 6 0.000000472 0.000000871 0.000000111 15 6 -0.000000378 -0.000000170 -0.000000039 16 6 0.000000056 -0.000000645 -0.000000029 17 6 -0.000000448 -0.000001135 0.000000055 18 6 -0.000001273 -0.000000888 -0.000000093 19 6 -0.000001453 -0.000000475 0.000000002 20 6 -0.000000663 0.000000311 -0.000000073 21 6 -0.000000089 0.000000567 -0.000000038 22 6 0.000000340 -0.000000021 -0.000000059 23 6 0.000000941 -0.000000586 0.000000163 24 6 0.000000529 -0.000000371 -0.000000031 25 6 0.000000158 -0.000000572 0.000000005 26 6 0.000000538 -0.000000795 0.000000167 27 6 0.000000368 -0.000000946 0.000000012 28 6 -0.000000383 -0.000000744 0.000000144 29 6 -0.000000786 -0.000000618 -0.000000018 30 6 -0.000000511 -0.000000261 0.000000023 31 6 -0.000000520 -0.000001085 -0.000000350 32 1 0.000000979 0.000000869 0.000000089 33 1 -0.000000690 0.000001783 -0.000000095 34 1 0.000000546 -0.000000691 0.000000006 35 1 -0.000001489 -0.000001422 -0.000000049 36 1 -0.000000448 0.000000797 -0.000000056 37 1 0.000001539 -0.000000785 0.000000086 38 1 0.000001164 -0.000000800 0.000000078 39 1 0.000000718 -0.000001096 0.000000024 40 1 -0.000001302 -0.000000534 -0.000000082 41 1 -0.000000855 -0.000000245 -0.000000012 42 1 -0.000000317 0.000001552 -0.000000052 43 1 0.000000547 0.000001772 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000069 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -2.64D-11 DEPred=-4.14D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 1.17D-04 DXMaxT set to 1.07D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00175 0.00268 0.00654 0.01048 0.01139 Eigenvalues --- 0.01341 0.01508 0.01550 0.01659 0.01805 Eigenvalues --- 0.01854 0.01919 0.01925 0.02063 0.02100 Eigenvalues --- 0.02111 0.02153 0.02160 0.02188 0.02193 Eigenvalues --- 0.02213 0.02216 0.02229 0.02341 0.02374 Eigenvalues --- 0.02420 0.02512 0.02527 0.02599 0.02613 Eigenvalues --- 0.02838 0.03372 0.04131 0.04174 0.05229 Eigenvalues --- 0.05470 0.05771 0.06267 0.06617 0.07201 Eigenvalues --- 0.08113 0.08593 0.09210 0.10368 0.12227 Eigenvalues --- 0.12954 0.14837 0.15850 0.15887 0.15987 Eigenvalues --- 0.15997 0.16004 0.16008 0.16014 0.16153 Eigenvalues --- 0.16642 0.17615 0.18450 0.19479 0.20646 Eigenvalues --- 0.21999 0.22569 0.22723 0.22913 0.23828 Eigenvalues --- 0.23933 0.24333 0.24677 0.24784 0.24968 Eigenvalues --- 0.24992 0.25063 0.25631 0.25979 0.28080 Eigenvalues --- 0.28905 0.29900 0.30985 0.31056 0.32675 Eigenvalues --- 0.33048 0.33424 0.34383 0.34779 0.34966 Eigenvalues --- 0.35032 0.35071 0.35267 0.35350 0.35401 Eigenvalues --- 0.35423 0.35456 0.35600 0.35670 0.35779 Eigenvalues --- 0.36006 0.36126 0.36918 0.40002 0.41039 Eigenvalues --- 0.42031 0.42540 0.44233 0.45804 0.46488 Eigenvalues --- 0.46592 0.47586 0.48164 0.49115 0.50010 Eigenvalues --- 0.50621 0.51094 0.51384 0.52510 0.53397 Eigenvalues --- 0.54910 0.56617 0.56978 0.58106 0.61342 Eigenvalues --- 0.64426 0.66501 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.06702184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50105 0.49895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 -0.00000 2.53509 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 -0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 -0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 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 0.000038 0.000004 NO Predicted change in Energy=-2.633898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678223 5.265766 7.283575 2 9 0 -1.111034 8.030007 3.892859 3 9 0 3.897566 9.709772 3.962271 4 8 0 3.114827 5.645534 4.846757 5 1 0 3.305234 5.419889 3.914578 6 7 0 5.271688 7.433079 0.934560 7 7 0 4.407530 6.016286 2.458063 8 7 0 4.979575 7.079155 3.073162 9 7 0 2.051287 7.512391 8.467063 10 7 0 -0.486821 9.388481 15.400552 11 6 0 4.606371 6.279125 1.178526 12 6 0 5.483532 7.910205 2.148476 13 6 0 4.950068 7.183762 4.521699 14 6 0 3.545551 6.938748 5.042100 15 6 0 2.435121 8.036275 4.933712 16 6 0 1.072687 7.564829 4.587351 17 6 0 0.123233 8.443639 4.216151 18 6 0 0.363695 9.863860 4.398414 19 6 0 1.651374 10.255468 4.347578 20 6 0 2.672403 9.404199 4.442847 21 6 0 3.087093 7.561458 6.294306 22 6 0 2.307777 6.889512 7.353867 23 6 0 1.028176 5.482487 8.855845 24 6 0 1.325807 6.727921 9.335108 25 6 0 0.937909 7.282066 10.646768 26 6 0 0.400813 6.470005 11.652961 27 6 0 0.030651 7.006972 12.875364 28 6 0 0.199821 8.375828 13.111720 29 6 0 0.742326 9.196082 12.116960 30 6 0 1.107130 8.648729 10.896918 31 6 0 -0.179958 8.936393 14.377771 32 1 0 4.258745 5.613523 0.402098 33 1 0 5.981523 8.834242 2.400697 34 1 0 0.846886 6.508615 4.651973 35 1 0 -0.458165 10.489139 4.741454 36 1 0 3.722809 8.338672 6.706012 37 1 0 0.461550 4.693792 9.328505 38 1 0 0.278729 5.404591 11.491257 39 1 0 -0.383139 6.371496 13.650010 40 1 0 0.874020 10.256032 12.302689 41 1 0 1.528146 9.277130 10.121285 42 1 0 5.324957 8.165713 4.797639 43 1 0 5.599284 6.415130 4.949500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975427 5.283229 0.000000 4 O 2.854144 4.945052 4.232378 0.000000 5 H 3.744471 5.129972 4.330846 0.977818 0.000000 6 N 7.610533 7.060241 4.029712 4.811720 4.098826 7 N 5.594458 6.047170 4.020515 2.741240 1.921504 8 N 5.649325 6.218645 2.980168 2.945877 2.502910 9 N 2.566544 5.584939 5.341384 4.209856 5.164888 10 N 9.357859 11.604400 12.253994 11.762828 12.730162 11 C 6.846354 6.566727 4.474480 4.010244 3.149162 12 C 6.916840 6.822428 3.007254 4.245023 3.750436 13 C 4.691656 6.152116 2.793107 2.416592 2.487031 14 C 3.363033 4.918881 2.994749 1.376983 1.906827 15 C 3.710858 3.695759 2.425497 2.487007 2.939593 16 C 3.594716 2.338237 3.601590 2.814484 3.168226 17 C 4.682516 1.341278 3.989127 4.144477 4.399902 18 C 5.585213 2.406954 3.564017 5.056087 5.351227 19 C 5.789466 3.576359 2.343421 4.862341 5.128894 20 C 5.117104 4.062670 1.351057 3.806106 4.068694 21 C 2.869454 4.859091 3.272692 2.401443 3.208895 22 C 1.742937 4.996757 4.688734 2.912801 3.870843 23 C 1.715099 5.974723 7.074632 4.522553 5.441051 24 C 2.543793 6.103417 6.661288 4.951510 5.917029 25 C 3.990564 7.097385 7.702975 6.407600 7.375250 26 C 4.708875 8.058441 9.048209 7.373604 8.331926 27 C 6.083946 9.112378 10.084710 8.707708 9.671474 28 C 6.769449 9.318011 9.958170 9.179400 10.147344 29 C 6.299595 8.510612 8.758903 8.431548 9.386544 30 C 4.982654 7.372918 7.549946 7.046593 8.000634 31 C 8.200851 10.565122 11.211911 10.607808 11.575438 32 H 7.357632 6.845388 5.439167 4.589615 3.644749 33 H 7.422595 7.292305 2.747352 4.936498 4.594797 34 H 3.026735 2.593133 4.475461 2.434422 2.787930 35 H 6.189521 2.682104 4.492988 6.019791 6.367433 36 H 3.735862 5.601352 3.072225 3.328583 4.060267 37 H 2.447282 6.568836 8.109423 5.294503 6.158277 38 H 4.436490 8.158426 9.397670 7.228478 8.158801 39 H 6.782577 9.923835 11.104991 9.500529 10.454105 40 H 7.123272 8.923053 8.888353 9.048140 9.982960 41 H 4.915909 6.878509 6.613228 6.597476 7.520609 42 H 5.280931 6.500694 2.262609 3.352370 3.521168 43 H 4.705705 6.982313 3.837334 2.602952 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192427 6.625578 6.152782 0.000000 10 N 15.692322 14.241994 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821263 15.423188 12 C 1.321408 2.200126 1.341514 7.201604 14.609858 13 C 3.610147 2.432271 1.452609 4.906814 12.360017 14 C 4.482834 2.875967 2.439847 3.780511 11.382388 15 C 4.939957 3.754942 3.294233 3.592541 10.950843 16 C 5.567032 4.248886 4.218106 4.001571 11.076240 17 C 6.188429 5.228586 5.172261 4.759712 11.240806 18 C 6.480384 5.909432 5.551326 4.993123 11.045199 19 C 5.720248 5.397900 4.773889 4.965335 11.291226 20 C 4.790582 4.292783 3.550339 4.489881 11.404045 21 C 5.789284 4.341413 3.766945 2.407524 9.951613 22 C 7.091385 5.398183 5.049644 1.301142 8.877149 23 C 9.195594 7.255107 7.183476 2.306170 7.770792 24 C 9.307869 7.569490 7.258468 1.376669 6.866864 25 C 10.636326 8.983059 8.586952 2.458409 5.391225 26 C 11.812580 10.040208 9.744182 3.736386 4.832168 27 C 13.047330 11.342781 10.980902 4.875606 3.509408 28 C 13.224819 11.694984 11.193751 5.074080 2.595322 29 C 12.193005 10.809214 10.209111 4.227286 3.511381 30 C 10.865999 9.435924 8.869642 2.843746 4.834318 31 C 14.584249 13.101584 12.564406 6.476319 1.159582 32 H 2.149500 2.100322 3.130856 8.574511 16.177897 33 H 2.148647 3.228253 2.129892 7.348118 14.530758 34 H 5.852578 4.211154 4.460637 4.124689 11.207336 35 H 7.527494 6.992516 6.631757 5.388742 10.715813 36 H 6.043904 4.889518 4.045175 2.564766 9.716899 37 H 10.054821 8.032604 8.076622 3.348709 7.733646 38 H 11.852774 9.950867 9.786033 4.090298 5.633830 39 H 13.956600 12.179341 11.879781 5.838751 3.489606 40 H 12.511711 11.286177 10.589254 4.860612 3.493034 41 H 10.090121 8.811863 8.149816 2.474759 5.651828 42 H 3.932298 3.306860 2.067297 4.960686 12.152930 43 H 4.154910 2.790449 2.084613 5.115224 12.454156 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060498 3.615600 1.517734 0.000000 15 C 4.680098 4.131131 2.687283 1.565046 0.000000 16 C 5.075435 5.052024 3.896615 2.591106 1.482718 17 C 5.831878 5.769976 4.997898 3.828727 2.454723 18 C 6.420148 5.923826 5.313468 4.369763 2.813791 19 C 5.881002 5.002173 4.510773 3.882125 2.425413 20 C 4.915497 3.924105 3.181873 2.683271 1.472572 21 C 5.488514 4.801297 2.599128 1.471724 1.581688 22 C 6.617472 6.182502 3.884516 2.622742 2.681125 23 C 8.507604 8.410280 6.087725 4.796095 4.887173 24 C 8.803030 8.386427 6.042513 4.837523 4.723839 25 C 10.203484 9.658065 7.322810 6.191120 5.953947 26 C 11.288797 10.873980 8.488821 7.335706 7.193046 27 C 12.581056 12.067140 9.696166 8.585988 8.361266 28 C 12.892438 12.178963 9.888091 8.853128 8.484791 29 C 11.961974 11.113199 8.913053 7.937712 7.470593 30 C 10.597493 9.809870 7.586681 6.568777 6.139910 31 C 14.289509 13.516058 11.248601 10.248158 9.840686 32 H 1.080144 3.134436 4.462588 4.877960 5.452601 33 H 3.148550 1.079562 2.878651 4.062496 4.430563 34 H 5.123595 5.452563 4.160397 2.760437 2.221624 35 H 7.487870 6.976976 6.342145 5.359610 3.797975 36 H 5.964521 4.904575 2.758841 2.181699 2.211477 37 H 9.279816 9.333726 7.032221 5.737958 5.863564 38 H 11.218097 10.984336 8.576806 7.390358 7.387637 39 H 13.432857 13.002721 10.603252 9.479056 9.310635 40 H 12.389238 11.395550 9.305741 8.417696 7.852782 41 H 9.921514 9.004401 6.888186 5.944415 5.410475 42 H 4.144099 2.666176 1.086697 2.175198 2.895932 43 H 3.901873 3.177166 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725780 4.038857 3.620598 2.644913 22 C 3.104048 4.127082 4.621787 4.560515 3.864019 23 C 4.749544 5.578002 6.285433 6.595013 6.128447 24 C 4.827596 5.531147 5.927118 6.117600 5.736724 25 C 6.067508 6.585270 6.785080 7.002138 6.782370 26 C 7.181427 7.699248 8.009250 8.322394 8.108968 27 C 8.371869 8.778072 8.951615 9.268365 9.156030 28 C 8.607234 8.896157 8.840973 9.080211 9.073068 29 C 7.711364 7.960668 7.756626 7.893793 7.915840 30 C 6.402083 6.755943 6.652804 6.765476 6.683999 31 C 9.965070 10.178077 10.037097 10.280977 10.346860 32 H 5.610250 6.297540 7.014793 6.626677 5.763104 33 H 5.521733 6.145568 6.050701 4.955847 3.930077 34 H 1.082012 2.111381 3.399329 3.844316 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378055 4.351420 3.677928 2.713045 37 H 5.576279 6.349171 7.144577 7.560261 7.137609 38 H 7.277425 7.885884 8.378588 8.743415 8.450244 39 H 9.256093 9.672016 9.916976 10.283954 10.163930 40 H 8.173646 8.321091 7.930435 7.993001 8.107831 41 H 5.810666 6.126916 5.869537 5.857305 5.793973 42 H 4.299660 5.241497 5.259012 4.250275 2.948859 43 H 4.684340 5.885557 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277335 5.973778 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212492 4.271562 2.795904 29 C 6.486388 5.518873 4.950492 3.764434 2.421399 30 C 5.127032 4.133958 3.767931 2.485271 1.399635 31 C 8.826464 7.727469 6.624253 5.707287 4.231644 32 H 6.315484 7.332225 9.050944 9.467982 10.897947 33 H 5.015765 6.466242 8.799935 8.613846 9.790045 34 H 2.970567 3.095080 4.331090 4.712666 6.045170 35 H 4.852992 5.237601 6.648609 6.199273 6.863460 36 H 1.085218 2.126523 4.476676 3.905417 4.939802 37 H 4.931871 3.482662 1.080052 2.210129 2.943450 38 H 6.288663 4.841490 2.741010 2.737984 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946877 6.154670 5.889927 4.632301 3.404502 41 H 4.474329 3.737265 4.031206 2.675346 2.145878 42 H 2.759197 4.155281 6.490844 6.216837 7.364735 43 H 3.071429 4.103661 6.084767 6.131395 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924728 13.243898 13.624966 12.745114 11.370418 33 H 11.060666 12.184845 12.180486 11.044723 9.796934 34 H 7.015291 8.278814 8.687491 7.934699 6.606600 35 H 8.041158 8.861429 8.657967 7.583619 6.612640 36 H 6.244989 7.312069 7.310672 6.236730 4.949910 37 H 2.926041 4.256370 5.285698 5.303294 4.303280 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727383 9.769089 8.696817 7.431324 43 H 8.483131 9.704600 9.981001 9.093747 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076689 5.522990 6.069703 0.000000 35 H 9.764580 8.053005 7.048930 4.189957 0.000000 36 H 8.628137 6.888614 4.887035 3.979839 5.095542 37 H 6.626181 9.743991 9.777933 5.031105 7.448018 38 H 4.584320 11.783617 11.265996 6.951077 8.482659 39 H 2.673876 14.058051 13.157549 9.082755 9.814428 40 H 2.675496 13.214891 11.231987 8.519233 7.681233 41 H 4.599064 10.739683 8.923912 6.167833 5.861484 42 H 11.075963 5.193387 2.573586 4.777061 6.232653 43 H 11.342341 4.808168 3.534771 4.762620 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585522 2.283890 0.000000 39 H 8.303476 4.712069 2.456256 0.000000 40 H 6.566176 6.320951 4.954723 4.299458 0.000000 41 H 4.166694 4.772118 4.293533 4.954555 2.478841 42 H 2.497734 7.499047 8.825686 10.684851 8.972516 43 H 3.210375 6.966707 8.492590 10.558891 9.547253 41 42 43 41 H 0.000000 42 H 6.632663 0.000000 43 H 7.177226 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241880 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917056905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576105011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000051 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3452 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2274 1683. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001256 -0.000000192 0.000000098 2 9 -0.000000071 -0.000001690 0.000000092 3 9 -0.000001116 0.000000776 -0.000000034 4 8 0.000001000 0.000000327 0.000000155 5 1 0.000001067 0.000000678 0.000000028 6 7 -0.000000007 0.000001388 0.000000120 7 7 0.000000666 0.000001108 0.000000164 8 7 0.000000153 0.000001092 -0.000000256 9 7 0.000000105 0.000000072 0.000000073 10 7 -0.000000909 -0.000001114 -0.000000118 11 6 0.000000594 0.000001210 -0.000000093 12 6 -0.000000087 0.000001694 -0.000000031 13 6 0.000000438 0.000001283 -0.000000005 14 6 0.000000418 0.000000439 -0.000000097 15 6 -0.000000156 0.000000183 0.000000142 16 6 0.000000119 -0.000000791 0.000000015 17 6 -0.000000778 -0.000001017 -0.000000141 18 6 -0.000001094 -0.000000881 -0.000000046 19 6 -0.000001380 -0.000000754 0.000000053 20 6 -0.000001043 0.000000464 -0.000000305 21 6 -0.000000200 0.000000692 -0.000000233 22 6 0.000000486 -0.000000074 0.000000099 23 6 0.000001079 -0.000000687 0.000000252 24 6 0.000000411 -0.000000418 -0.000000048 25 6 0.000000226 -0.000000581 -0.000000003 26 6 0.000000626 -0.000000855 0.000000184 27 6 0.000000320 -0.000001341 -0.000000123 28 6 -0.000000377 -0.000000791 0.000000005 29 6 -0.000000639 -0.000000445 -0.000000328 30 6 -0.000000479 -0.000000226 -0.000000002 31 6 -0.000000667 -0.000000833 0.000000244 32 1 0.000000885 0.000000906 0.000000093 33 1 -0.000000669 0.000001794 -0.000000109 34 1 0.000000508 -0.000000761 0.000000116 35 1 -0.000001536 -0.000001431 -0.000000092 36 1 -0.000000417 0.000000725 -0.000000016 37 1 0.000001497 -0.000000716 0.000000044 38 1 0.000001161 -0.000000758 0.000000097 39 1 0.000000655 -0.000001094 0.000000058 40 1 -0.000001368 -0.000000452 -0.000000065 41 1 -0.000000873 -0.000000250 0.000000033 42 1 -0.000000317 0.000001530 -0.000000072 43 1 0.000000516 0.000001791 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 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 0.000000711 RMS 0.000000131 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -4.09D-12 DEPred=-2.63D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 8.87D-05 DXMaxT set to 1.07D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00354 0.00546 0.01048 0.01132 Eigenvalues --- 0.01329 0.01504 0.01549 0.01693 0.01814 Eigenvalues --- 0.01852 0.01897 0.01947 0.02060 0.02100 Eigenvalues --- 0.02123 0.02153 0.02160 0.02189 0.02200 Eigenvalues --- 0.02213 0.02219 0.02242 0.02316 0.02344 Eigenvalues --- 0.02419 0.02511 0.02519 0.02602 0.02705 Eigenvalues --- 0.02798 0.03365 0.04062 0.04299 0.05198 Eigenvalues --- 0.05499 0.05811 0.06253 0.06693 0.07147 Eigenvalues --- 0.08129 0.08585 0.09210 0.10444 0.12217 Eigenvalues --- 0.13069 0.14491 0.15844 0.15867 0.15986 Eigenvalues --- 0.15998 0.16005 0.16006 0.16010 0.16144 Eigenvalues --- 0.16585 0.17510 0.18374 0.19409 0.20822 Eigenvalues --- 0.21991 0.22436 0.22727 0.22889 0.23812 Eigenvalues --- 0.23912 0.24354 0.24622 0.24799 0.24951 Eigenvalues --- 0.24990 0.25105 0.25513 0.25983 0.27904 Eigenvalues --- 0.29040 0.29845 0.30828 0.31041 0.32655 Eigenvalues --- 0.32983 0.33524 0.34345 0.34734 0.34953 Eigenvalues --- 0.35053 0.35060 0.35256 0.35343 0.35400 Eigenvalues --- 0.35419 0.35454 0.35601 0.35716 0.35779 Eigenvalues --- 0.36010 0.36124 0.36949 0.40022 0.40816 Eigenvalues --- 0.42029 0.42539 0.44306 0.45811 0.46483 Eigenvalues --- 0.46554 0.47470 0.48139 0.49082 0.49971 Eigenvalues --- 0.50590 0.51055 0.51423 0.52560 0.53016 Eigenvalues --- 0.54700 0.56545 0.56944 0.58029 0.61501 Eigenvalues --- 0.64439 0.66736 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.07653807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05558045D-03 Quartic linear search produced a step of -0.39022. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 -0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 -0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.142827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678236 5.265763 7.283576 2 9 0 -1.111037 8.030008 3.892897 3 9 0 3.897564 9.709767 3.962256 4 8 0 3.114837 5.645530 4.846759 5 1 0 3.305235 5.419889 3.914577 6 7 0 5.271676 7.433083 0.934551 7 7 0 4.407510 6.016297 2.458054 8 7 0 4.979571 7.079156 3.073153 9 7 0 2.051308 7.512385 8.467067 10 7 0 -0.486866 9.388496 15.400529 11 6 0 4.606346 6.279138 1.178517 12 6 0 5.483533 7.910203 2.148467 13 6 0 4.950075 7.183760 4.521691 14 6 0 3.545561 6.938744 5.042099 15 6 0 2.435130 8.036268 4.933714 16 6 0 1.072693 7.564824 4.587362 17 6 0 0.123235 8.443637 4.216179 18 6 0 0.363699 9.863857 4.398450 19 6 0 1.651378 10.255463 4.347601 20 6 0 2.672407 9.404194 4.442850 21 6 0 3.087107 7.561454 6.294307 22 6 0 2.307795 6.889506 7.353871 23 6 0 1.028189 5.482483 8.855847 24 6 0 1.325823 6.727917 9.335111 25 6 0 0.937918 7.282064 10.646767 26 6 0 0.400812 6.470006 11.652958 27 6 0 0.030639 7.006977 12.875355 28 6 0 0.199804 8.375834 13.111708 29 6 0 0.742319 9.196085 12.116951 30 6 0 1.107136 8.648728 10.896915 31 6 0 -0.179990 8.936404 14.377752 32 1 0 4.258707 5.613543 0.402088 33 1 0 5.981537 8.834233 2.400688 34 1 0 0.846893 6.508609 4.651978 35 1 0 -0.458157 10.489134 4.741505 36 1 0 3.722821 8.338671 6.706011 37 1 0 0.461558 4.693791 9.328505 38 1 0 0.278729 5.404592 11.491256 39 1 0 -0.383160 6.371504 13.649999 40 1 0 0.874010 10.256036 12.302678 41 1 0 1.528158 9.277127 10.121284 42 1 0 5.324965 8.165710 4.797630 43 1 0 5.599293 6.415127 4.949486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188237 0.000000 3 F 5.975429 5.283226 0.000000 4 O 2.854141 4.945058 4.232379 0.000000 5 H 3.744467 5.129975 4.330841 0.977818 0.000000 6 N 7.610533 7.060252 4.029699 4.811723 4.098829 7 N 5.594452 6.047161 4.020496 2.741237 1.921502 8 N 5.649325 6.218649 2.980160 2.945878 2.502911 9 N 2.566544 5.584925 5.341392 4.209855 5.164886 10 N 9.357859 11.604338 12.254000 11.762828 12.730160 11 C 6.846350 6.566725 4.474460 4.010244 3.149163 12 C 6.916842 6.822444 3.007251 4.245026 3.750439 13 C 4.691658 6.152121 2.793109 2.416592 2.487031 14 C 3.363032 4.918884 2.994751 1.376984 1.906826 15 C 3.710855 3.695759 2.425498 2.487005 2.939586 16 C 3.594710 2.338237 3.601588 2.814486 3.168222 17 C 4.682503 1.341278 3.989125 4.144480 4.399902 18 C 5.585198 2.406954 3.564016 5.056088 5.351226 19 C 5.789454 3.576358 2.343422 4.862341 5.128892 20 C 5.117100 4.062669 1.351057 3.806106 4.068689 21 C 2.869454 4.859086 3.272698 2.401443 3.208893 22 C 1.742937 4.996748 4.688740 2.912800 3.870840 23 C 1.715099 5.974700 7.074635 4.522551 5.441048 24 C 2.543793 6.103394 6.661294 4.951508 5.917026 25 C 3.990564 7.097351 7.702982 6.407598 7.375247 26 C 4.708876 8.058401 9.048216 7.373604 8.331924 27 C 6.083946 9.112330 10.084717 8.707708 9.671472 28 C 6.769448 9.317960 9.958176 9.179399 10.147341 29 C 6.299594 8.510566 8.758909 8.431547 9.386540 30 C 4.982653 7.372880 7.549952 7.046592 8.000631 31 C 8.200851 10.565064 11.211917 10.607807 11.575436 32 H 7.357626 6.845378 5.439143 4.589615 3.644748 33 H 7.422599 7.292329 2.747362 4.936503 4.594801 34 H 3.026733 2.593134 4.475458 2.434424 2.787924 35 H 6.189500 2.682105 4.492988 6.019790 6.367431 36 H 3.735863 5.601344 3.072235 3.328584 4.060267 37 H 2.447282 6.568807 8.109425 5.294501 6.158273 38 H 4.436492 8.158389 9.397677 7.228478 8.158801 39 H 6.782578 9.923783 11.104997 9.500529 10.454103 40 H 7.123271 8.923005 8.888359 9.048138 9.982956 41 H 4.915908 6.878477 6.613235 6.597474 7.520605 42 H 5.280933 6.500697 2.262617 3.352370 3.521168 43 H 4.705709 6.982316 3.837337 2.602950 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192428 6.625573 6.152782 0.000000 10 N 15.692322 14.241991 13.681344 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423182 12 C 1.321408 2.200126 1.341514 7.201607 14.609865 13 C 3.610147 2.432271 1.452609 4.906816 12.360029 14 C 4.482834 2.875962 2.439847 3.780511 11.382390 15 C 4.939953 3.754925 3.294227 3.592542 10.950835 16 C 5.567033 4.248870 4.218104 4.001569 11.076217 17 C 6.188437 5.228575 5.172264 4.759700 11.240759 18 C 6.480394 5.909422 5.551328 4.993105 11.045143 19 C 5.720254 5.397887 4.773888 4.965322 11.291188 20 C 4.790579 4.292767 3.550335 4.489880 11.404033 21 C 5.789285 4.341407 3.766944 2.407524 9.951615 22 C 7.091385 5.398177 5.049644 1.301142 8.877150 23 C 9.195594 7.255103 7.183476 2.306171 7.770791 24 C 9.307869 7.569485 7.258468 1.376669 6.866864 25 C 10.636326 8.983054 8.586953 2.458409 5.391226 26 C 11.812582 10.040206 9.744185 3.736387 4.832168 27 C 13.047331 11.342778 10.980907 4.875607 3.509408 28 C 13.224819 11.694980 11.193755 5.074081 2.595323 29 C 12.193004 10.809208 10.209113 4.227286 3.511381 30 C 10.865997 9.435917 8.869643 2.843747 4.834319 31 C 14.584249 13.101580 12.564411 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177885 33 H 2.148647 3.228253 2.129892 7.348125 14.530771 34 H 5.852575 4.211136 4.460633 4.124693 11.207319 35 H 7.527505 6.992506 6.631759 5.388716 10.715737 36 H 6.043905 4.889515 4.045177 2.564766 9.716905 37 H 10.054821 8.032599 8.076623 3.348709 7.733644 38 H 11.852777 9.950866 9.786038 4.090298 5.633830 39 H 13.956603 12.179340 11.879787 5.838752 3.489606 40 H 12.511709 11.286170 10.589255 4.860613 3.493035 41 H 10.090119 8.811854 8.149814 2.474759 5.651828 42 H 3.932297 3.306859 2.067297 4.960689 12.152944 43 H 4.154910 2.790456 2.084615 5.115227 12.454178 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615602 1.517734 0.000000 15 C 4.680085 4.131133 2.687282 1.565044 0.000000 16 C 5.075423 5.052031 3.896616 2.591108 1.482719 17 C 5.831872 5.769990 4.997901 3.828728 2.454723 18 C 6.420143 5.923841 5.313469 4.369762 2.813790 19 C 5.880994 5.002184 4.510772 3.882123 2.425411 20 C 4.915483 3.924109 3.181872 2.683270 1.472572 21 C 5.488510 4.801300 2.599129 1.471724 1.581688 22 C 6.617468 6.182505 3.884517 2.622742 2.681126 23 C 8.507600 8.410283 6.087728 4.796095 4.887169 24 C 8.803026 8.386430 6.042517 4.837523 4.723837 25 C 10.203480 9.658069 7.322816 6.191120 5.953944 26 C 11.288794 10.873986 8.488828 7.335708 7.193043 27 C 12.581052 12.067146 9.696175 8.585990 8.361261 28 C 12.892432 12.178968 9.888100 8.853130 8.484785 29 C 11.961966 11.113203 8.913060 7.937713 7.470588 30 C 10.597485 9.809874 7.586686 6.568777 6.139906 31 C 14.289503 13.516065 11.248613 10.248160 9.840679 32 H 1.080144 3.134436 4.462589 4.877955 5.452583 33 H 3.148550 1.079562 2.878650 4.062501 4.430573 34 H 5.123581 5.452565 4.160397 2.760438 2.221624 35 H 7.487866 6.976992 6.342144 5.359606 3.797973 36 H 5.964519 4.904579 2.758845 2.181700 2.211477 37 H 9.279811 9.333728 7.032225 5.737958 5.863559 38 H 11.218096 10.984342 8.576814 7.390360 7.387634 39 H 13.432855 13.002728 10.603262 9.479059 9.310630 40 H 12.389230 11.395553 9.305748 8.417696 7.852776 41 H 9.921505 9.004403 6.888189 5.944414 5.410472 42 H 4.144098 2.666176 1.086697 2.175198 2.895931 43 H 3.901877 3.177163 1.093293 2.121454 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725775 4.038848 3.620590 2.644912 22 C 3.104046 4.127073 4.621773 4.560505 3.864018 23 C 4.749535 5.577982 6.285410 6.594996 6.128442 24 C 4.827588 5.531128 5.927093 6.117583 5.736720 25 C 6.067496 6.585243 6.785046 7.002115 6.782365 26 C 7.181413 7.699217 8.009213 8.322370 8.108961 27 C 8.371852 8.778035 8.951571 9.268336 9.156021 28 C 8.607215 8.896117 8.840925 9.080179 9.073058 29 C 7.711347 7.960631 7.756581 7.893762 7.915831 30 C 6.402069 6.755912 6.652765 6.765450 6.683992 31 C 9.965048 10.178032 10.037044 10.280942 10.346848 32 H 5.610232 6.297527 7.014782 6.626663 5.763084 33 H 5.521748 6.145590 6.050726 4.955870 3.930092 34 H 1.082012 2.111382 3.399330 3.844315 3.429380 35 H 3.304368 2.190444 1.088166 2.158680 3.326668 36 H 3.480042 4.378047 4.351406 3.677916 2.713043 37 H 5.576267 6.349148 7.144551 7.560243 7.137602 38 H 7.277412 7.885855 8.378554 8.743393 8.450238 39 H 9.256074 9.671977 9.916930 10.283924 10.163921 40 H 8.173628 8.321053 7.930388 7.992969 8.107821 41 H 5.810656 6.126889 5.869502 5.857281 5.793967 42 H 4.299662 5.241500 5.259012 4.250274 2.948859 43 H 4.684340 5.885559 6.293555 5.540440 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721728 3.031936 2.508900 1.400122 27 C 7.277337 5.973779 4.413121 3.780041 2.421866 28 C 7.448267 6.309159 5.212491 4.271562 2.795904 29 C 6.486388 5.518873 4.950491 3.764434 2.421399 30 C 5.127031 4.133958 3.767931 2.485271 1.399635 31 C 8.826466 7.727469 6.624252 5.707287 4.231644 32 H 6.315477 7.332218 9.050937 9.467974 10.897938 33 H 5.015772 6.466248 8.799941 8.613853 9.790053 34 H 2.970570 3.095084 4.331087 4.712664 6.045165 35 H 4.852978 5.237582 6.648578 6.199238 6.863413 36 H 1.085218 2.126523 4.476678 3.905418 4.939804 37 H 4.931871 3.482662 1.080052 2.210129 2.943450 38 H 6.288665 4.841491 2.741010 2.737984 2.161618 39 H 8.219789 6.866644 5.076038 4.654666 3.404963 40 H 6.946876 6.154669 5.889926 4.632301 3.404502 41 H 4.474327 3.737264 4.031206 2.675346 2.145878 42 H 2.759199 4.155283 6.490848 6.216841 7.364741 43 H 3.071431 4.103664 6.084773 6.131401 7.412085 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924720 13.243890 13.624955 12.745102 11.370407 33 H 11.060676 12.184856 12.180498 11.044732 9.796942 34 H 7.015283 8.278803 8.687479 7.934689 6.606594 35 H 8.041106 8.861369 8.657901 7.583556 6.612587 36 H 6.244993 7.312074 7.310677 6.236732 4.949912 37 H 2.926041 4.256369 5.285697 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609193 9.727394 9.769100 8.696826 7.431330 43 H 8.483144 9.704617 9.981018 9.093760 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469407 4.163579 0.000000 34 H 10.076675 5.522969 6.069712 0.000000 35 H 9.764507 8.052995 7.048956 4.189958 0.000000 36 H 8.628142 6.888609 4.887042 3.979842 5.095522 37 H 6.626180 9.743983 9.777938 5.031098 7.447983 38 H 4.584320 11.783612 11.266005 6.951071 8.482612 39 H 2.673877 14.058044 13.157561 9.082743 9.814366 40 H 2.675496 13.214876 11.231997 8.519223 7.681168 41 H 4.599064 10.739670 8.923919 6.167830 5.861435 42 H 11.075976 5.193385 2.573585 4.777062 6.232651 43 H 11.342361 4.808174 3.534765 4.762621 7.302978 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585526 2.283891 0.000000 39 H 8.303482 4.712068 2.456255 0.000000 40 H 6.566178 6.320949 4.954723 4.299459 0.000000 41 H 4.166694 4.772118 4.293533 4.954555 2.478841 42 H 2.497738 7.499051 8.825695 10.684863 8.972525 43 H 3.210381 6.966715 8.492604 10.558910 9.547267 41 42 43 41 H 0.000000 42 H 6.632667 0.000000 43 H 7.177233 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241893 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2928355303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2587403075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3310 2661. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001311 -0.000000181 0.000000073 2 9 -0.000000347 -0.000001786 -0.000000037 3 9 -0.000001101 0.000000825 -0.000000016 4 8 0.000001112 0.000000482 0.000000274 5 1 0.000001002 0.000000482 -0.000000180 6 7 -0.000000072 0.000001280 0.000000229 7 7 0.000000756 0.000000878 0.000000036 8 7 0.000000257 0.000001305 0.000000006 9 7 -0.000000072 0.000000037 -0.000000087 10 7 -0.000000820 -0.000001106 0.000000048 11 6 0.000000715 0.000001248 -0.000000223 12 6 -0.000000184 0.000001736 -0.000000242 13 6 0.000000110 0.000001398 0.000000092 14 6 0.000000379 0.000000575 0.000000053 15 6 -0.000000597 0.000000202 0.000000283 16 6 0.000000091 -0.000000685 -0.000000013 17 6 -0.000000214 -0.000001131 -0.000000012 18 6 -0.000001361 -0.000000979 -0.000000082 19 6 -0.000001522 -0.000000382 -0.000000112 20 6 -0.000000710 0.000000088 -0.000000026 21 6 0.000000088 0.000000505 -0.000000344 22 6 0.000000249 0.000000048 0.000000026 23 6 0.000000951 -0.000000535 0.000000139 24 6 0.000000564 -0.000000338 0.000000069 25 6 0.000000145 -0.000000583 0.000000008 26 6 0.000000605 -0.000000756 0.000000111 27 6 0.000000363 -0.000000917 -0.000000010 28 6 -0.000000353 -0.000000720 0.000000117 29 6 -0.000000796 -0.000000651 -0.000000024 30 6 -0.000000567 -0.000000331 -0.000000002 31 6 -0.000000574 -0.000001063 -0.000000273 32 1 0.000001004 0.000000853 0.000000122 33 1 -0.000000696 0.000001803 -0.000000075 34 1 0.000000510 -0.000000622 0.000000120 35 1 -0.000001492 -0.000001412 -0.000000129 36 1 -0.000000286 0.000000661 -0.000000002 37 1 0.000001504 -0.000000801 0.000000126 38 1 0.000001200 -0.000000834 0.000000072 39 1 0.000000725 -0.000001108 0.000000068 40 1 -0.000001313 -0.000000522 -0.000000072 41 1 -0.000000839 -0.000000238 -0.000000036 42 1 -0.000000345 0.000001555 -0.000000049 43 1 0.000000617 0.000001723 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000078 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -5.00D-12 DEPred=-2.14D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 6.23D-05 DXMaxT set to 1.07D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00218 0.00600 0.01056 0.01123 Eigenvalues --- 0.01345 0.01512 0.01546 0.01674 0.01810 Eigenvalues --- 0.01854 0.01906 0.01941 0.02065 0.02100 Eigenvalues --- 0.02126 0.02155 0.02159 0.02189 0.02197 Eigenvalues --- 0.02213 0.02217 0.02238 0.02351 0.02382 Eigenvalues --- 0.02421 0.02512 0.02518 0.02598 0.02766 Eigenvalues --- 0.02937 0.03377 0.04031 0.04240 0.05190 Eigenvalues --- 0.05491 0.05779 0.06272 0.06632 0.07199 Eigenvalues --- 0.08115 0.08686 0.09221 0.10343 0.12232 Eigenvalues --- 0.13008 0.14817 0.15832 0.15857 0.15990 Eigenvalues --- 0.16000 0.16005 0.16009 0.16026 0.16146 Eigenvalues --- 0.16681 0.17550 0.18378 0.19579 0.20734 Eigenvalues --- 0.21980 0.22432 0.22742 0.22898 0.23831 Eigenvalues --- 0.23920 0.24346 0.24650 0.24802 0.24951 Eigenvalues --- 0.25005 0.25101 0.25768 0.26000 0.27826 Eigenvalues --- 0.29031 0.29869 0.30840 0.31157 0.32685 Eigenvalues --- 0.32842 0.33467 0.34379 0.34774 0.34972 Eigenvalues --- 0.35058 0.35097 0.35265 0.35342 0.35398 Eigenvalues --- 0.35419 0.35457 0.35597 0.35718 0.35782 Eigenvalues --- 0.36010 0.36160 0.36893 0.40079 0.41045 Eigenvalues --- 0.42027 0.42535 0.44308 0.45817 0.46531 Eigenvalues --- 0.46648 0.47551 0.48159 0.49246 0.49954 Eigenvalues --- 0.50825 0.51161 0.51480 0.52535 0.53201 Eigenvalues --- 0.54642 0.56584 0.56912 0.58026 0.61537 Eigenvalues --- 0.64483 0.66747 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.20164534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77739 0.22261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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-0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000021 0.000004 NO Predicted change in Energy=-2.416692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678245 5.265755 7.283586 2 9 0 -1.111017 8.030014 3.892857 3 9 0 3.897593 9.709770 3.962305 4 8 0 3.114828 5.645530 4.846758 5 1 0 3.305225 5.419890 3.914575 6 7 0 5.271649 7.433097 0.934552 7 7 0 4.407505 6.016294 2.458053 8 7 0 4.979564 7.079154 3.073154 9 7 0 2.051301 7.512384 8.467069 10 7 0 -0.486863 9.388494 15.400534 11 6 0 4.606329 6.279145 1.178516 12 6 0 5.483513 7.910211 2.148470 13 6 0 4.950074 7.183748 4.521693 14 6 0 3.545560 6.938740 5.042104 15 6 0 2.435133 8.036274 4.933725 16 6 0 1.072699 7.564832 4.587364 17 6 0 0.123250 8.443644 4.216152 18 6 0 0.363715 9.863864 4.398408 19 6 0 1.651397 10.255470 4.347581 20 6 0 2.672421 9.404197 4.442863 21 6 0 3.087110 7.561448 6.294313 22 6 0 2.307795 6.889502 7.353876 23 6 0 1.028194 5.482478 8.855855 24 6 0 1.325821 6.727915 9.335115 25 6 0 0.937914 7.282063 10.646771 26 6 0 0.400829 6.470001 11.652969 27 6 0 0.030657 7.006972 12.875367 28 6 0 0.199802 8.375833 13.111712 29 6 0 0.742297 9.196088 12.116947 30 6 0 1.107112 8.648731 10.896910 31 6 0 -0.179990 8.936403 14.377757 32 1 0 4.258688 5.613553 0.402086 33 1 0 5.981512 8.834242 2.400693 34 1 0 0.846891 6.508620 4.651993 35 1 0 -0.458146 10.489148 4.741436 36 1 0 3.722831 8.338659 6.706018 37 1 0 0.461567 4.693784 9.328515 38 1 0 0.278764 5.404584 11.491274 39 1 0 -0.383124 6.371496 13.650018 40 1 0 0.873972 10.256042 12.302667 41 1 0 1.528119 9.277132 10.121273 42 1 0 5.324974 8.165692 4.797638 43 1 0 5.599287 6.415105 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188271 0.000000 3 F 5.975423 5.283235 0.000000 4 O 2.854143 4.945044 4.232378 0.000000 5 H 3.744470 5.129953 4.330848 0.977819 0.000000 6 N 7.610529 7.060192 4.029709 4.811718 4.098825 7 N 5.594456 6.047133 4.020516 2.741239 1.921503 8 N 5.649324 6.218620 2.980167 2.945877 2.502910 9 N 2.566544 5.584945 5.341366 4.209856 5.164887 10 N 9.357858 11.604381 12.253969 11.762829 12.730161 11 C 6.846351 6.566677 4.474480 4.010242 3.149160 12 C 6.916837 6.822395 3.007250 4.245022 3.750435 13 C 4.691654 6.152108 2.793102 2.416591 2.487029 14 C 3.363032 4.918878 2.994745 1.376983 1.906827 15 C 3.710863 3.695758 2.425496 2.487007 2.939590 16 C 3.594727 2.338236 3.601594 2.814480 3.168217 17 C 4.682535 1.341278 3.989132 4.144471 4.399887 18 C 5.585235 2.406953 3.564017 5.056084 5.351213 19 C 5.789482 3.576361 2.343421 4.862341 5.128887 20 C 5.117109 4.062670 1.351057 3.806105 4.068690 21 C 2.869454 4.859097 3.272680 2.401443 3.208894 22 C 1.742937 4.996769 4.688722 2.912801 3.870842 23 C 1.715099 5.974740 7.074622 4.522553 5.441051 24 C 2.543793 6.103426 6.661273 4.951510 5.917028 25 C 3.990563 7.097386 7.702956 6.407600 7.375249 26 C 4.708875 8.058452 9.048191 7.373605 8.331926 27 C 6.083946 9.112382 10.084690 8.707709 9.671474 28 C 6.769448 9.318000 9.958147 9.179400 10.147343 29 C 6.299594 8.510590 8.758878 8.431548 9.386542 30 C 4.982653 7.372900 7.549922 7.046593 8.000632 31 C 8.200850 10.565106 11.211887 10.607808 11.575437 32 H 7.357629 6.845328 5.439168 4.589614 3.644747 33 H 7.422591 7.292278 2.747345 4.936497 4.594796 34 H 3.026739 2.593132 4.475467 2.434418 2.787925 35 H 6.189551 2.682101 4.492988 6.019791 6.367421 36 H 3.735861 5.601359 3.072206 3.328582 4.060266 37 H 2.447282 6.568853 8.109414 5.294503 6.158277 38 H 4.436491 8.158450 9.397654 7.228478 8.158802 39 H 6.782578 9.923844 11.104971 9.500530 10.454105 40 H 7.123271 8.923020 8.888326 9.048140 9.982958 41 H 4.915908 6.878481 6.613203 6.597476 7.520606 42 H 5.280929 6.500694 2.262603 3.352369 3.521167 43 H 4.705702 6.982304 3.837329 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152783 0.000000 10 N 15.692312 14.241994 13.681344 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423179 12 C 1.321408 2.200126 1.341515 7.201600 14.609857 13 C 3.610147 2.432270 1.452609 4.906820 12.360032 14 C 4.482829 2.875965 2.439846 3.780511 11.382390 15 C 4.939942 3.754933 3.294227 3.592535 10.950829 16 C 5.567007 4.248866 4.218094 4.001566 11.076219 17 C 6.188385 5.228554 5.172240 4.759718 11.240791 18 C 6.480335 5.909400 5.551304 4.993136 11.045191 19 C 5.720208 5.397876 4.773872 4.965342 11.291216 20 C 4.790560 4.292770 3.550330 4.489876 11.404029 21 C 5.789277 4.341410 3.766943 2.407525 9.951615 22 C 7.091378 5.398181 5.049643 1.301142 8.877149 23 C 9.195589 7.255106 7.183476 2.306171 7.770791 24 C 9.307862 7.569489 7.258468 1.376669 6.866863 25 C 10.636318 8.983057 8.586954 2.458409 5.391225 26 C 11.812574 10.040208 9.744183 3.736386 4.832168 27 C 13.047323 11.342780 10.980905 4.875606 3.509408 28 C 13.224810 11.694983 11.193755 5.074081 2.595323 29 C 12.192995 10.809212 10.209115 4.227287 3.511381 30 C 10.865989 9.435922 8.869646 2.843748 4.834318 31 C 14.584239 13.101583 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574502 16.177883 33 H 2.148646 3.228254 2.129892 7.348115 14.530759 34 H 5.852564 4.211143 4.460631 4.124676 11.207306 35 H 7.527441 6.992483 6.631736 5.388766 10.715812 36 H 6.043898 4.889516 4.045174 2.564770 9.716907 37 H 10.054817 8.032603 8.076623 3.348709 7.733643 38 H 11.852769 9.950867 9.786033 4.090296 5.633831 39 H 13.956594 12.179342 11.879783 5.838751 3.489606 40 H 12.511699 11.286175 10.589259 4.860614 3.493034 41 H 10.090110 8.811859 8.149820 2.474761 5.651828 42 H 3.932299 3.306860 2.067297 4.960693 12.152946 43 H 4.154913 2.790449 2.084614 5.115238 12.454188 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680084 4.131121 2.687285 1.565048 0.000000 16 C 5.075409 5.052006 3.896611 2.591105 1.482717 17 C 5.831833 5.769946 4.997892 3.828725 2.454722 18 C 6.420100 5.923792 5.313465 4.369764 2.813792 19 C 5.880966 5.002144 4.510772 3.882128 2.425415 20 C 4.915477 3.924089 3.181873 2.683271 1.472571 21 C 5.488507 4.801292 2.599130 1.471723 1.581688 22 C 6.617467 6.182498 3.884518 2.622742 2.681125 23 C 8.507600 8.410277 6.087728 4.796095 4.887173 24 C 8.803024 8.386423 6.042519 4.837523 4.723834 25 C 10.203478 9.658061 7.322819 6.191120 5.953939 26 C 11.288792 10.873977 8.488826 7.335706 7.193041 27 C 12.581050 12.067137 9.696174 8.585989 8.361258 28 C 12.892430 12.178960 9.888103 8.853129 8.484779 29 C 11.961963 11.113197 8.913068 7.937714 7.470578 30 C 10.597483 9.809868 7.586694 6.568778 6.139896 31 C 14.289500 13.516057 11.248616 10.248160 9.840672 32 H 1.080144 3.134436 4.462588 4.877955 5.452585 33 H 3.148550 1.079562 2.878652 4.062493 4.430554 34 H 5.123580 5.452554 4.160395 2.760435 2.221623 35 H 7.487819 6.976941 6.342146 5.359615 3.797978 36 H 5.964515 4.904571 2.758845 2.181698 2.211476 37 H 9.279812 9.333724 7.032223 5.737958 5.863564 38 H 11.218094 10.984332 8.576807 7.390357 7.387636 39 H 13.432853 13.002718 10.603258 9.479056 9.310630 40 H 12.389227 11.395548 9.305760 8.417698 7.852764 41 H 9.921502 9.004399 6.888202 5.944417 5.410458 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640368 3.725787 4.038869 3.620607 2.644913 22 C 3.104050 4.127094 4.621804 4.560527 3.864019 23 C 4.749547 5.578017 6.285453 6.595026 6.128448 24 C 4.827592 5.531155 5.927133 6.117609 5.736720 25 C 6.067498 6.585271 6.785090 7.002142 6.782362 26 C 7.181423 7.699257 8.009266 8.322403 8.108962 27 C 8.371861 8.778075 8.951625 9.268369 9.156022 28 C 8.607217 8.896147 8.840971 9.080206 9.073055 29 C 7.711341 7.960649 7.756616 7.893782 7.915823 30 C 6.402062 6.755928 6.652798 6.765468 6.683985 31 C 9.965050 10.178063 10.037091 10.280969 10.346845 32 H 5.610221 6.297489 7.014738 6.626636 5.763082 33 H 5.521719 6.145543 6.050672 4.955821 3.930063 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480044 4.378063 4.351434 3.677938 2.713044 37 H 5.576282 6.349186 7.144597 7.560275 7.137610 38 H 7.277429 7.885903 8.378612 8.743429 8.450242 39 H 9.256088 9.672023 9.916990 10.283961 10.163924 40 H 8.173617 8.321063 7.930415 7.992983 8.107810 41 H 5.810639 6.126892 5.869521 5.857291 5.793955 42 H 4.299662 5.241499 5.259018 4.250282 2.948864 43 H 4.684336 5.885551 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973778 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707287 4.231644 32 H 6.315476 7.332218 9.050939 9.467974 10.897937 33 H 5.015761 6.466238 8.799932 8.613843 9.790043 34 H 2.970563 3.095074 4.331085 4.712653 6.045152 35 H 4.853010 5.237626 6.648639 6.199299 6.863480 36 H 1.085218 2.126523 4.476677 3.905420 4.939806 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741011 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675346 2.145878 42 H 2.759200 4.155284 6.490846 6.216842 7.364743 43 H 3.071435 4.103668 6.084772 6.131407 7.412093 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924720 13.243890 13.624953 12.745099 11.370404 33 H 11.060664 12.184843 12.180486 11.044723 9.796933 34 H 7.015278 8.278797 8.687465 7.934668 6.606571 35 H 8.041186 8.861451 8.657974 7.583616 6.612642 36 H 6.244990 7.312072 7.310679 6.236739 4.949920 37 H 2.926042 4.256369 5.285696 5.303291 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609189 9.727391 9.769103 8.696834 7.431340 43 H 8.483144 9.704619 9.981028 9.093778 7.780787 31 32 33 34 35 31 C 0.000000 32 H 15.035377 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076661 5.522972 6.069695 0.000000 35 H 9.764582 8.052945 7.048900 4.189956 0.000000 36 H 8.628144 6.888607 4.887031 3.979835 5.095563 37 H 6.626179 9.743986 9.777930 5.031100 7.448048 38 H 4.584320 11.783614 11.265991 6.951074 8.482697 39 H 2.673877 14.058044 13.157547 9.082742 9.814455 40 H 2.675496 13.214872 11.231989 8.519197 7.681217 41 H 4.599064 10.739666 8.923913 6.167800 5.861474 42 H 11.075978 5.193386 2.573587 4.777063 6.232663 43 H 11.342371 4.808169 3.534776 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585519 2.283895 0.000000 39 H 8.303477 4.712070 2.456256 0.000000 40 H 6.566189 6.320947 4.954723 4.299458 0.000000 41 H 4.166708 4.772115 4.293533 4.954555 2.478841 42 H 2.497738 7.499048 8.825685 10.684857 8.972538 43 H 3.210385 6.966711 8.492595 10.558906 9.547290 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241891 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2925260426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2584308271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000008 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3207 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001135 -0.000000234 0.000000031 2 9 -0.000000108 -0.000001738 0.000000062 3 9 -0.000000948 0.000000811 -0.000000214 4 8 0.000001066 0.000000352 0.000000136 5 1 0.000001034 0.000000564 0.000000023 6 7 0.000000139 0.000001381 -0.000000121 7 7 0.000000776 0.000001170 0.000000043 8 7 0.000000026 0.000001208 -0.000000102 9 7 0.000000212 0.000000036 0.000000179 10 7 -0.000000890 -0.000001085 0.000000039 11 6 0.000000611 0.000001038 0.000000051 12 6 -0.000000148 0.000001575 0.000000058 13 6 0.000000165 0.000001343 0.000000047 14 6 0.000000308 0.000000676 -0.000000062 15 6 0.000000020 -0.000000161 0.000000305 16 6 -0.000000131 -0.000000630 -0.000000145 17 6 -0.000000588 -0.000001088 -0.000000096 18 6 -0.000000895 -0.000000569 0.000000020 19 6 -0.000001822 -0.000000913 0.000000065 20 6 -0.000001135 0.000000570 -0.000000160 21 6 -0.000000047 0.000000567 -0.000000235 22 6 0.000000301 0.000000044 0.000000014 23 6 0.000001040 -0.000000585 0.000000103 24 6 0.000000467 -0.000000396 -0.000000078 25 6 0.000000184 -0.000000540 0.000000019 26 6 0.000000549 -0.000000817 0.000000173 27 6 0.000000333 -0.000000807 0.000000038 28 6 -0.000000408 -0.000000749 0.000000148 29 6 -0.000000782 -0.000000660 0.000000075 30 6 -0.000000497 -0.000000281 0.000000029 31 6 -0.000000463 -0.000001137 -0.000000387 32 1 0.000000964 0.000000868 0.000000037 33 1 -0.000000663 0.000001839 -0.000000077 34 1 0.000000541 -0.000000835 0.000000030 35 1 -0.000001434 -0.000001522 -0.000000022 36 1 -0.000000383 0.000000792 0.000000010 37 1 0.000001500 -0.000000754 0.000000072 38 1 0.000001134 -0.000000808 0.000000050 39 1 0.000000671 -0.000001086 -0.000000009 40 1 -0.000001285 -0.000000546 -0.000000085 41 1 -0.000000812 -0.000000248 -0.000000030 42 1 -0.000000324 0.000001588 -0.000000036 43 1 0.000000587 0.000001767 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 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 0.000000451 RMS 0.000000097 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -8.19D-12 DEPred=-2.42D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 1.23D-04 DXMaxT set to 1.07D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00285 0.00607 0.01050 0.01163 Eigenvalues --- 0.01321 0.01514 0.01551 0.01670 0.01810 Eigenvalues --- 0.01855 0.01905 0.01940 0.02056 0.02100 Eigenvalues --- 0.02118 0.02154 0.02160 0.02190 0.02197 Eigenvalues --- 0.02213 0.02217 0.02239 0.02337 0.02407 Eigenvalues --- 0.02424 0.02512 0.02530 0.02605 0.02732 Eigenvalues --- 0.02865 0.03399 0.04197 0.04354 0.05178 Eigenvalues --- 0.05489 0.05765 0.06266 0.06631 0.07204 Eigenvalues --- 0.08111 0.08660 0.09212 0.10482 0.12349 Eigenvalues --- 0.12960 0.14624 0.15851 0.15879 0.15988 Eigenvalues --- 0.15999 0.16005 0.16009 0.16025 0.16141 Eigenvalues --- 0.16654 0.17620 0.18318 0.19461 0.20714 Eigenvalues --- 0.21992 0.22535 0.22724 0.22909 0.23824 Eigenvalues --- 0.23949 0.24332 0.24692 0.24864 0.24963 Eigenvalues --- 0.24996 0.25111 0.25611 0.25989 0.27780 Eigenvalues --- 0.28800 0.29939 0.30784 0.31030 0.32724 Eigenvalues --- 0.33073 0.33470 0.34385 0.34814 0.34981 Eigenvalues --- 0.35057 0.35079 0.35267 0.35338 0.35398 Eigenvalues --- 0.35422 0.35469 0.35607 0.35683 0.35785 Eigenvalues --- 0.36012 0.36172 0.37113 0.40098 0.41273 Eigenvalues --- 0.42069 0.42540 0.44494 0.45811 0.46522 Eigenvalues --- 0.46617 0.47559 0.48171 0.49206 0.50106 Eigenvalues --- 0.50567 0.51382 0.51500 0.52515 0.53044 Eigenvalues --- 0.54434 0.56511 0.56867 0.58046 0.61508 Eigenvalues --- 0.64535 0.66910 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.68547450D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28641 0.71359 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 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 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0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 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 0.000028 0.000004 NO Predicted change in Energy=-3.961763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678202 5.265774 7.283568 2 9 0 -1.111030 8.029998 3.892839 3 9 0 3.897566 9.709774 3.962276 4 8 0 3.114830 5.645534 4.846759 5 1 0 3.305239 5.419889 3.914580 6 7 0 5.271687 7.433083 0.934564 7 7 0 4.407536 6.016286 2.458067 8 7 0 4.979577 7.079157 3.073166 9 7 0 2.051289 7.512390 8.467066 10 7 0 -0.486807 9.388478 15.400560 11 6 0 4.606374 6.279127 1.178530 12 6 0 5.483530 7.910210 2.148480 13 6 0 4.950070 7.183764 4.521703 14 6 0 3.545552 6.938748 5.042102 15 6 0 2.435120 8.036272 4.933709 16 6 0 1.072689 7.564824 4.587342 17 6 0 0.123235 8.443632 4.216138 18 6 0 0.363692 9.863854 4.398403 19 6 0 1.651371 10.255463 4.347574 20 6 0 2.672401 9.404197 4.442846 21 6 0 3.087089 7.561458 6.294306 22 6 0 2.307772 6.889513 7.353867 23 6 0 1.028157 5.482494 8.855840 24 6 0 1.325803 6.727923 9.335108 25 6 0 0.937910 7.282067 10.646770 26 6 0 0.400814 6.470005 11.652963 27 6 0 0.030656 7.006971 12.875367 28 6 0 0.199828 8.375826 13.111725 29 6 0 0.742334 9.196081 12.116965 30 6 0 1.107133 8.648729 10.896922 31 6 0 -0.179947 8.936391 14.377777 32 1 0 4.258751 5.613524 0.402102 33 1 0 5.981519 8.834248 2.400701 34 1 0 0.846889 6.508609 4.651961 35 1 0 -0.458171 10.489131 4.741440 36 1 0 3.722802 8.338675 6.706013 37 1 0 0.461523 4.693803 9.328497 38 1 0 0.278728 5.404591 11.491258 39 1 0 -0.383134 6.371495 13.650014 40 1 0 0.874031 10.256030 12.302696 41 1 0 1.528150 9.277130 10.121289 42 1 0 5.324957 8.165715 4.797643 43 1 0 5.599285 6.415132 4.949505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188236 0.000000 3 F 5.975425 5.283229 0.000000 4 O 2.854147 4.945051 4.232379 0.000000 5 H 3.744473 5.129968 4.330847 0.977819 0.000000 6 N 7.610533 7.060225 4.029711 4.811718 4.098824 7 N 5.594461 6.047163 4.020518 2.741240 1.921504 8 N 5.649330 6.218638 2.980169 2.945877 2.502910 9 N 2.566544 5.584956 5.341382 4.209856 5.164888 10 N 9.357859 11.604429 12.253991 11.762828 12.730163 11 C 6.846354 6.566714 4.474481 4.010243 3.149161 12 C 6.916842 6.822416 3.007252 4.245022 3.750435 13 C 4.691663 6.152115 2.793107 2.416592 2.487031 14 C 3.363036 4.918881 2.994749 1.376983 1.906827 15 C 3.710852 3.695759 2.425498 2.487006 2.939590 16 C 3.594706 2.338236 3.601590 2.814483 3.168222 17 C 4.682503 1.341278 3.989127 4.144476 4.399898 18 C 5.585200 2.406954 3.564017 5.056086 5.351224 19 C 5.789455 3.576359 2.343422 4.862340 5.128893 20 C 5.117097 4.062670 1.351057 3.806106 4.068693 21 C 2.869455 4.859092 3.272690 2.401443 3.208894 22 C 1.742937 4.996762 4.688732 2.912802 3.870843 23 C 1.715099 5.974720 7.074629 4.522556 5.441054 24 C 2.543793 6.103429 6.661286 4.951511 5.917030 25 C 3.990563 7.097404 7.702973 6.407601 7.375251 26 C 4.708875 8.058460 9.048207 7.373605 8.331926 27 C 6.083946 9.112401 10.084708 8.707708 9.671475 28 C 6.769448 9.318037 9.958168 9.179400 10.147345 29 C 6.299595 8.510638 8.758900 8.431549 9.386545 30 C 4.982653 7.372941 7.549943 7.046594 8.000635 31 C 8.200850 10.565150 11.211909 10.607808 11.575439 32 H 7.357632 6.845374 5.439169 4.589614 3.644748 33 H 7.422597 7.292294 2.747348 4.936497 4.594796 34 H 3.026727 2.593133 4.475461 2.434420 2.787924 35 H 6.189504 2.682104 4.492988 6.019789 6.367429 36 H 3.735864 5.601354 3.072222 3.328582 4.060266 37 H 2.447282 6.568827 8.109419 5.294507 6.158280 38 H 4.436491 8.158441 9.397667 7.228477 8.158802 39 H 6.782577 9.923856 11.104988 9.500530 10.454105 40 H 7.123272 8.923082 8.888350 9.048141 9.982961 41 H 4.915908 6.878532 6.613226 6.597477 7.520611 42 H 5.280938 6.500694 2.262609 3.352370 3.521167 43 H 4.705717 6.982311 3.837334 2.602951 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625578 6.152781 0.000000 10 N 15.692319 14.241994 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423187 12 C 1.321408 2.200126 1.341515 7.201601 14.609854 13 C 3.610147 2.432270 1.452609 4.906812 12.360013 14 C 4.482831 2.875967 2.439847 3.780511 11.382387 15 C 4.939951 3.754940 3.294231 3.592546 10.950848 16 C 5.567021 4.248880 4.218101 4.001583 11.076255 17 C 6.188416 5.228580 5.172257 4.759726 11.240827 18 C 6.480374 5.909429 5.551323 4.993134 11.045216 19 C 5.720241 5.397898 4.773887 4.965339 11.291234 20 C 4.790577 4.292783 3.550338 4.489884 11.404049 21 C 5.789282 4.341413 3.766945 2.407524 9.951613 22 C 7.091383 5.398184 5.049645 1.301142 8.877149 23 C 9.195594 7.255110 7.183479 2.306171 7.770791 24 C 9.307867 7.569491 7.258468 1.376669 6.866863 25 C 10.636323 8.983059 8.586951 2.458409 5.391225 26 C 11.812578 10.040208 9.744181 3.736386 4.832167 27 C 13.047328 11.342781 10.980901 4.875606 3.509408 28 C 13.224816 11.694984 11.193749 5.074080 2.595322 29 C 12.193002 10.809214 10.209109 4.227286 3.511381 30 C 10.865996 9.435925 8.869641 2.843747 4.834318 31 C 14.584245 13.101583 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177897 33 H 2.148646 3.228254 2.129892 7.348115 14.530752 34 H 5.852566 4.211147 4.460631 4.124703 11.207353 35 H 7.527483 6.992513 6.631754 5.388753 10.715834 36 H 6.043903 4.889518 4.045175 2.564763 9.716895 37 H 10.054822 8.032607 8.076627 3.348709 7.733644 38 H 11.852772 9.950867 9.786032 4.090297 5.633830 39 H 13.956598 12.179341 11.879780 5.838751 3.489606 40 H 12.511708 11.286177 10.589252 4.860613 3.493034 41 H 10.090119 8.811863 8.149815 2.474760 5.651827 42 H 3.932298 3.306860 2.067297 4.960685 12.152925 43 H 4.154912 2.790449 2.084614 5.115221 12.454150 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060497 3.615598 1.517734 0.000000 15 C 4.680093 4.131126 2.687283 1.565046 0.000000 16 C 5.075426 5.052016 3.896614 2.591106 1.482718 17 C 5.831867 5.769966 4.997897 3.828727 2.454723 18 C 6.420140 5.923818 5.313468 4.369763 2.813791 19 C 5.880998 5.002167 4.510773 3.882125 2.425413 20 C 4.915494 3.924100 3.181873 2.683271 1.472572 21 C 5.488512 4.801295 2.599129 1.471724 1.581688 22 C 6.617471 6.182501 3.884517 2.622743 2.681126 23 C 8.507605 8.410281 6.087730 4.796097 4.887171 24 C 8.803030 8.386425 6.042514 4.837524 4.723841 25 C 10.203484 9.658062 7.322809 6.191120 5.953951 26 C 11.288796 10.873978 8.488819 7.335706 7.193050 27 C 12.581055 12.067137 9.696164 8.585988 8.361270 28 C 12.892437 12.178959 9.888088 8.853128 8.484796 29 C 11.961973 11.113195 8.913051 7.937712 7.470599 30 C 10.597492 9.809867 7.586679 6.568777 6.139915 31 C 14.289508 13.516054 11.248598 10.248158 9.840691 32 H 1.080144 3.134436 4.462588 4.877958 5.452596 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123584 5.452554 4.160395 2.760437 2.221624 35 H 7.487862 6.976968 6.342145 5.359610 3.797975 36 H 5.964520 4.904574 2.758843 2.181699 2.211477 37 H 9.279817 9.333728 7.032228 5.737961 5.863561 38 H 11.218096 10.984334 8.576805 7.390357 7.387639 39 H 13.432856 13.002718 10.603249 9.479055 9.310639 40 H 12.389238 11.395546 9.305738 8.417696 7.852789 41 H 9.921513 9.004398 6.888184 5.944416 5.410481 42 H 4.144099 2.666176 1.086697 2.175198 2.895933 43 H 3.901874 3.177168 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725781 4.038857 3.620596 2.644912 22 C 3.104052 4.127085 4.621787 4.560513 3.864018 23 C 4.749543 5.577998 6.285425 6.595005 6.128443 24 C 4.827603 5.531156 5.927122 6.117600 5.736723 25 C 6.067519 6.585284 6.785090 7.002141 6.782372 26 C 7.181438 7.699261 8.009259 8.322397 8.108969 27 C 8.371881 8.778088 8.951626 9.268369 9.156032 28 C 8.607248 8.896176 8.840988 9.080218 9.073071 29 C 7.711379 7.960687 7.756642 7.893800 7.915843 30 C 6.402096 6.755960 6.652818 6.765482 6.684002 31 C 9.965085 10.178096 10.037113 10.280985 10.346863 32 H 5.610240 6.297529 7.014785 6.626672 5.763101 33 H 5.521725 6.145558 6.050693 4.955840 3.930071 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378056 4.351420 3.677926 2.713043 37 H 5.576274 6.349163 7.144566 7.560251 7.137603 38 H 7.277433 7.885894 8.378594 8.743416 8.450244 39 H 9.256105 9.672031 9.916987 10.283959 10.163932 40 H 8.173662 8.321112 7.930454 7.993011 8.107835 41 H 5.810681 6.126934 5.869551 5.857312 5.793977 42 H 4.299660 5.241497 5.259013 4.250276 2.948859 43 H 4.684339 5.885556 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721727 3.031936 2.508900 1.400122 27 C 7.277335 5.973778 4.413122 3.780041 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486388 5.518873 4.950491 3.764434 2.421399 30 C 5.127031 4.133959 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624252 5.707286 4.231643 32 H 6.315482 7.332224 9.050944 9.467982 10.897947 33 H 5.015763 6.466240 8.799935 8.613844 9.790042 34 H 2.970569 3.095086 4.331093 4.712677 6.045184 35 H 4.852992 5.237601 6.648599 6.199277 6.863470 36 H 1.085218 2.126522 4.476677 3.905415 4.939799 37 H 4.931871 3.482663 1.080052 2.210129 2.943450 38 H 6.288662 4.841489 2.741011 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946876 6.154670 5.889926 4.632301 3.404502 41 H 4.474329 3.737265 4.031206 2.675346 2.145878 42 H 2.759199 4.155283 6.490849 6.216837 7.364734 43 H 3.071431 4.103664 6.084774 6.131396 7.412073 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924727 13.243898 13.624966 12.745114 11.370418 33 H 11.060663 12.184841 12.180482 11.044717 9.796929 34 H 7.015304 8.278829 8.687508 7.934716 6.606616 35 H 8.041168 8.861442 8.657984 7.583638 6.612656 36 H 6.244986 7.312066 7.310669 6.236726 4.949907 37 H 2.926042 4.256370 5.285697 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609183 9.727380 9.769086 8.696813 7.431321 43 H 8.483129 9.704597 9.980997 9.093742 7.780755 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076706 5.522978 6.069694 0.000000 35 H 9.764599 8.052996 7.048922 4.189957 0.000000 36 H 8.628133 6.888612 4.887034 3.979842 5.095542 37 H 6.626180 9.743991 9.777934 5.031104 7.448003 38 H 4.584320 11.783616 11.265993 6.951089 8.482665 39 H 2.673877 14.058051 13.157545 9.082770 9.814441 40 H 2.675496 13.214891 11.231982 8.519251 7.681256 41 H 4.599064 10.739683 8.923907 6.167850 5.861501 42 H 11.075959 5.193386 2.573586 4.777061 6.232655 43 H 11.342336 4.808168 3.534774 4.762619 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585519 2.283893 0.000000 39 H 8.303473 4.712070 2.456256 0.000000 40 H 6.566172 6.320949 4.954723 4.299458 0.000000 41 H 4.166691 4.772116 4.293533 4.954555 2.478841 42 H 2.497737 7.499053 8.825684 10.684849 8.972512 43 H 3.210378 6.966717 8.492588 10.558887 9.547248 41 42 43 41 H 0.000000 42 H 6.632661 0.000000 43 H 7.177223 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917397087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576445131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000021 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001276 -0.000000152 0.000000040 2 9 -0.000000249 -0.000001755 -0.000000007 3 9 -0.000001269 0.000000824 0.000000036 4 8 0.000001068 0.000000328 0.000000092 5 1 0.000001071 0.000000588 0.000000093 6 7 -0.000000044 0.000001361 0.000000115 7 7 0.000000746 0.000001033 0.000000055 8 7 0.000000087 0.000001317 0.000000021 9 7 0.000000128 -0.000000012 -0.000000015 10 7 -0.000000871 -0.000001093 0.000000025 11 6 0.000000715 0.000001176 -0.000000130 12 6 -0.000000113 0.000001566 -0.000000147 13 6 0.000000374 0.000001372 0.000000031 14 6 0.000000243 0.000000278 -0.000000028 15 6 -0.000000318 0.000000466 0.000000128 16 6 0.000000109 -0.000000715 0.000000042 17 6 -0.000000480 -0.000001222 0.000000013 18 6 -0.000001299 -0.000000997 -0.000000097 19 6 -0.000001111 -0.000000385 -0.000000051 20 6 -0.000000910 0.000000162 -0.000000253 21 6 -0.000000091 0.000000546 -0.000000167 22 6 0.000000399 0.000000012 0.000000033 23 6 0.000001137 -0.000000608 0.000000180 24 6 0.000000367 -0.000000360 -0.000000024 25 6 0.000000231 -0.000000542 0.000000001 26 6 0.000000582 -0.000000797 0.000000116 27 6 0.000000402 -0.000000957 0.000000030 28 6 -0.000000392 -0.000000761 0.000000128 29 6 -0.000000800 -0.000000601 -0.000000069 30 6 -0.000000485 -0.000000321 0.000000015 31 6 -0.000000565 -0.000001043 -0.000000218 32 1 0.000000919 0.000000893 0.000000073 33 1 -0.000000707 0.000001808 -0.000000076 34 1 0.000000504 -0.000000677 0.000000075 35 1 -0.000001585 -0.000001365 -0.000000089 36 1 -0.000000438 0.000000775 -0.000000011 37 1 0.000001507 -0.000000779 0.000000082 38 1 0.000001170 -0.000000812 0.000000085 39 1 0.000000705 -0.000001107 0.000000041 40 1 -0.000001356 -0.000000501 -0.000000093 41 1 -0.000000891 -0.000000234 -0.000000038 42 1 -0.000000324 0.000001550 -0.000000056 43 1 0.000000558 0.000001743 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 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 0.000000242 RMS 0.000000063 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 1.91D-11 DEPred=-3.96D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 9.00D-05 DXMaxT set to 5.35D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00220 0.00545 0.01063 0.01137 Eigenvalues --- 0.01331 0.01527 0.01553 0.01685 0.01811 Eigenvalues --- 0.01854 0.01900 0.01938 0.02056 0.02100 Eigenvalues --- 0.02121 0.02154 0.02159 0.02190 0.02197 Eigenvalues --- 0.02213 0.02219 0.02240 0.02349 0.02399 Eigenvalues --- 0.02435 0.02514 0.02522 0.02608 0.02728 Eigenvalues --- 0.02893 0.03393 0.04075 0.04313 0.05153 Eigenvalues --- 0.05519 0.05790 0.06268 0.06650 0.07203 Eigenvalues --- 0.08150 0.08738 0.09223 0.10461 0.12194 Eigenvalues --- 0.13020 0.14462 0.15829 0.15865 0.15988 Eigenvalues --- 0.15999 0.16005 0.16010 0.16028 0.16135 Eigenvalues --- 0.16653 0.17527 0.18286 0.19743 0.20758 Eigenvalues --- 0.21987 0.22365 0.22770 0.22900 0.23831 Eigenvalues --- 0.23896 0.24358 0.24613 0.24871 0.24975 Eigenvalues --- 0.25013 0.25151 0.25623 0.26003 0.27803 Eigenvalues --- 0.28951 0.29912 0.30863 0.31126 0.32645 Eigenvalues --- 0.33042 0.33633 0.34359 0.34734 0.34964 Eigenvalues --- 0.35058 0.35084 0.35262 0.35336 0.35397 Eigenvalues --- 0.35421 0.35469 0.35610 0.35693 0.35785 Eigenvalues --- 0.36018 0.36177 0.37084 0.40154 0.41247 Eigenvalues --- 0.42079 0.42542 0.44357 0.45811 0.46491 Eigenvalues --- 0.46576 0.47532 0.48167 0.49105 0.50026 Eigenvalues --- 0.50553 0.51214 0.51546 0.52612 0.52931 Eigenvalues --- 0.54455 0.56444 0.56878 0.58032 0.61556 Eigenvalues --- 0.64560 0.67113 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.50249823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68957 0.31043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 0.00000 -0.00000 0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 -0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000015 0.000004 NO Predicted change in Energy=-1.027509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678228 5.265763 7.283578 2 9 0 -1.111026 8.030004 3.892857 3 9 0 3.897576 9.709770 3.962282 4 8 0 3.114831 5.645531 4.846760 5 1 0 3.305230 5.419891 3.914577 6 7 0 5.271675 7.433088 0.934557 7 7 0 4.407512 6.016296 2.458058 8 7 0 4.979570 7.079157 3.073159 9 7 0 2.051297 7.512387 8.467068 10 7 0 -0.486840 9.388488 15.400544 11 6 0 4.606348 6.279140 1.178521 12 6 0 5.483529 7.910207 2.148474 13 6 0 4.950072 7.183757 4.521697 14 6 0 3.545557 6.938744 5.042103 15 6 0 2.435127 8.036272 4.933717 16 6 0 1.072693 7.564826 4.587356 17 6 0 0.123241 8.443636 4.216151 18 6 0 0.363702 9.863858 4.398412 19 6 0 1.651382 10.255465 4.347580 20 6 0 2.672410 9.404196 4.442852 21 6 0 3.087101 7.561453 6.294310 22 6 0 2.307786 6.889507 7.353872 23 6 0 1.028180 5.482485 8.855848 24 6 0 1.325814 6.727919 9.335112 25 6 0 0.937913 7.282065 10.646770 26 6 0 0.400819 6.470004 11.652964 27 6 0 0.030653 7.006973 12.875365 28 6 0 0.199814 8.375831 13.111717 29 6 0 0.742316 9.196084 12.116955 30 6 0 1.107125 8.648730 10.896916 31 6 0 -0.179971 8.936398 14.377764 32 1 0 4.258712 5.613545 0.402091 33 1 0 5.981530 8.834238 2.400697 34 1 0 0.846890 6.508613 4.651980 35 1 0 -0.458159 10.489138 4.741448 36 1 0 3.722818 8.338667 6.706015 37 1 0 0.461549 4.693792 9.328507 38 1 0 0.278742 5.404589 11.491264 39 1 0 -0.383135 6.371497 13.650013 40 1 0 0.874003 10.256036 12.302681 41 1 0 1.528138 9.277131 10.121281 42 1 0 5.324964 8.165705 4.797639 43 1 0 5.599287 6.415121 4.949491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975425 5.283231 0.000000 4 O 2.854144 4.945050 4.232378 0.000000 5 H 3.744470 5.129959 4.330844 0.977819 0.000000 6 N 7.610534 7.060221 4.029707 4.811721 4.098828 7 N 5.594456 6.047143 4.020507 2.741238 1.921503 8 N 5.649326 6.218632 2.980164 2.945877 2.502911 9 N 2.566544 5.584946 5.341379 4.209856 5.164887 10 N 9.357858 11.604393 12.253985 11.762828 12.730160 11 C 6.846353 6.566698 4.474472 4.010244 3.149162 12 C 6.916841 6.822418 3.007253 4.245025 3.750438 13 C 4.691658 6.152112 2.793104 2.416592 2.487031 14 C 3.363033 4.918880 2.994748 1.376983 1.906826 15 C 3.710857 3.695758 2.425497 2.487007 2.939588 16 C 3.594716 2.338236 3.601591 2.814483 3.168217 17 C 4.682518 1.341278 3.989128 4.144475 4.399891 18 C 5.585216 2.406954 3.564017 5.056086 5.351217 19 C 5.789467 3.576359 2.343422 4.862340 5.128887 20 C 5.117103 4.062670 1.351057 3.806106 4.068688 21 C 2.869454 4.859093 3.272688 2.401443 3.208893 22 C 1.742937 4.996763 4.688730 2.912801 3.870841 23 C 1.715099 5.974725 7.074628 4.522553 5.441050 24 C 2.543793 6.103421 6.661283 4.951510 5.917028 25 C 3.990563 7.097387 7.702969 6.407600 7.375249 26 C 4.708875 8.058446 9.048204 7.373604 8.331925 27 C 6.083946 9.112380 10.084704 8.707708 9.671473 28 C 6.769448 9.318008 9.958162 9.179400 10.147343 29 C 6.299595 8.510606 8.758895 8.431548 9.386542 30 C 4.982653 7.372913 7.549938 7.046593 8.000632 31 C 8.200850 10.565117 11.211903 10.607807 11.575437 32 H 7.357630 6.845350 5.439158 4.589615 3.644749 33 H 7.422597 7.292303 2.747356 4.936501 4.594800 34 H 3.026732 2.593133 4.475463 2.434421 2.787922 35 H 6.189524 2.682104 4.492988 6.019790 6.367423 36 H 3.735862 5.601355 3.072219 3.328582 4.060266 37 H 2.447282 6.568835 8.109419 5.294503 6.158276 38 H 4.436491 8.158434 9.397665 7.228477 8.158801 39 H 6.782577 9.923838 11.104984 9.500529 10.454104 40 H 7.123271 8.923043 8.888344 9.048140 9.982958 41 H 4.915908 6.878501 6.613220 6.597476 7.520607 42 H 5.280932 6.500694 2.262608 3.352369 3.521168 43 H 4.705708 6.982309 3.837332 2.602949 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152782 0.000000 10 N 15.692318 14.241991 13.681340 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423182 12 C 1.321408 2.200126 1.341515 7.201604 14.609858 13 C 3.610147 2.432271 1.452609 4.906816 12.360023 14 C 4.482833 2.875964 2.439847 3.780511 11.382388 15 C 4.939951 3.754930 3.294228 3.592540 10.950837 16 C 5.567022 4.248868 4.218098 4.001572 11.076233 17 C 6.188411 5.228562 5.172250 4.759718 11.240800 18 C 6.480365 5.909409 5.551315 4.993130 11.045194 19 C 5.720232 5.397879 4.773879 4.965338 11.291220 20 C 4.790572 4.292768 3.550332 4.489881 11.404039 21 C 5.789282 4.341408 3.766944 2.407524 9.951613 22 C 7.091383 5.398180 5.049644 1.301142 8.877149 23 C 9.195594 7.255106 7.183477 2.306171 7.770791 24 C 9.307867 7.569488 7.258468 1.376669 6.866863 25 C 10.636323 8.983056 8.586952 2.458409 5.391225 26 C 11.812579 10.040207 9.744183 3.736386 4.832167 27 C 13.047328 11.342779 10.980903 4.875606 3.509407 28 C 13.224816 11.694981 11.193752 5.074080 2.595322 29 C 12.193001 10.809210 10.209112 4.227286 3.511381 30 C 10.865995 9.435920 8.869643 2.843747 4.834318 31 C 14.584245 13.101580 12.564407 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177888 33 H 2.148646 3.228254 2.129892 7.348120 14.530761 34 H 5.852572 4.211140 4.460632 4.124688 11.207326 35 H 7.527473 6.992492 6.631746 5.388752 10.715809 36 H 6.043902 4.889515 4.045174 2.564767 9.716902 37 H 10.054822 8.032603 8.076624 3.348709 7.733644 38 H 11.852773 9.950866 9.786033 4.090297 5.633830 39 H 13.956599 12.179340 11.879782 5.838751 3.489605 40 H 12.511706 11.286173 10.589255 4.860613 3.493034 41 H 10.090117 8.811858 8.149816 2.474760 5.651827 42 H 3.932298 3.306859 2.067297 4.960689 12.152936 43 H 4.154910 2.790453 2.084614 5.115229 12.454170 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615600 1.517734 0.000000 15 C 4.680087 4.131129 2.687284 1.565047 0.000000 16 C 5.075417 5.052020 3.896613 2.591106 1.482718 17 C 5.831852 5.769968 4.997895 3.828726 2.454723 18 C 6.420121 5.923816 5.313467 4.369763 2.813791 19 C 5.880980 5.002165 4.510772 3.882125 2.425413 20 C 4.915481 3.924101 3.181872 2.683271 1.472572 21 C 5.488509 4.801297 2.599129 1.471724 1.581687 22 C 6.617469 6.182502 3.884517 2.622742 2.681125 23 C 8.507603 8.410282 6.087728 4.796095 4.887171 24 C 8.803027 8.386427 6.042516 4.837523 4.723837 25 C 10.203480 9.658065 7.322814 6.191120 5.953944 26 C 11.288794 10.873981 8.488824 7.335706 7.193044 27 C 12.581053 12.067140 9.696170 8.585988 8.361263 28 C 12.892433 12.178963 9.888096 8.853128 8.484786 29 C 11.961967 11.113199 8.913060 7.937713 7.470588 30 C 10.597486 9.809871 7.586686 6.568777 6.139905 31 C 14.289503 13.516059 11.248607 10.248159 9.840680 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123583 5.452561 4.160396 2.760436 2.221624 35 H 7.487841 6.976966 6.342144 5.359611 3.797976 36 H 5.964517 4.904575 2.758843 2.181699 2.211477 37 H 9.279814 9.333728 7.032225 5.737959 5.863562 38 H 11.218096 10.984336 8.576808 7.390357 7.387636 39 H 13.432855 13.002721 10.603255 9.479056 9.310633 40 H 12.389231 11.395550 9.305749 8.417697 7.852776 41 H 9.921506 9.004402 6.888192 5.944416 5.410469 42 H 4.144098 2.666176 1.086697 2.175199 2.895934 43 H 3.901876 3.177165 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725783 4.038861 3.620600 2.644913 22 C 3.104049 4.127087 4.621793 4.560518 3.864019 23 C 4.749543 5.578004 6.285435 6.595013 6.128445 24 C 4.827595 5.531150 5.927122 6.117601 5.736722 25 C 6.067505 6.585271 6.785083 7.002138 6.782368 26 C 7.181426 7.699251 8.009254 8.322395 8.108966 27 C 8.371866 8.778072 8.951617 9.268364 9.156027 28 C 8.607228 8.896154 8.840971 9.080207 9.073063 29 C 7.711357 7.960662 7.756622 7.893787 7.915834 30 C 6.402076 6.755939 6.652801 6.765472 6.683994 31 C 9.965063 10.178071 10.037093 10.280972 10.346854 32 H 5.610228 6.297507 7.014759 6.626649 5.763084 33 H 5.521735 6.145567 6.050700 4.955847 3.930080 34 H 1.082012 2.111381 3.399329 3.844316 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378058 4.351425 3.677930 2.713045 37 H 5.576276 6.349171 7.144577 7.560260 7.137607 38 H 7.277426 7.885889 8.378594 8.743418 8.450243 39 H 9.256091 9.672017 9.916978 10.283954 10.163927 40 H 8.173636 8.321082 7.930427 7.992994 8.107824 41 H 5.810658 6.126909 5.869531 5.857299 5.793967 42 H 4.299661 5.241498 5.259014 4.250277 2.948861 43 H 4.684338 5.885554 6.293554 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277335 5.973778 4.413121 3.780041 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127032 4.133958 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332220 9.050941 9.467977 10.897941 33 H 5.015767 6.466244 8.799938 8.613848 9.790048 34 H 2.970566 3.095080 4.331087 4.712662 6.045165 35 H 4.852997 5.237609 6.648614 6.199280 6.863465 36 H 1.085218 2.126523 4.476677 3.905418 4.939803 37 H 4.931871 3.482663 1.080052 2.210129 2.943450 38 H 6.288662 4.841489 2.741011 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404962 40 H 6.946877 6.154670 5.889926 4.632301 3.404502 41 H 4.474330 3.737265 4.031206 2.675347 2.145878 42 H 2.759199 4.155283 6.490847 6.216840 7.364739 43 H 3.071432 4.103665 6.084773 6.131402 7.412084 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624958 12.745104 11.370409 33 H 11.060669 12.184847 12.180489 11.044726 9.796937 34 H 7.015287 8.278808 8.687483 7.934690 6.606591 35 H 8.041165 8.861433 8.657967 7.583616 6.612639 36 H 6.244989 7.312070 7.310674 6.236733 4.949913 37 H 2.926042 4.256369 5.285697 5.303292 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609187 9.727387 9.769095 8.696824 7.431330 43 H 8.483139 9.704610 9.981013 9.093760 7.780771 31 32 33 34 35 31 C 0.000000 32 H 15.035382 0.000000 33 H 13.469398 4.163579 0.000000 34 H 10.076679 5.522973 6.069706 0.000000 35 H 9.764577 8.052969 7.048929 4.189957 0.000000 36 H 8.628139 6.888609 4.887037 3.979839 5.095548 37 H 6.626180 9.743988 9.777936 5.031100 7.448020 38 H 4.584319 11.783615 11.265997 6.951076 8.482669 39 H 2.673876 14.058047 13.157551 9.082751 9.814434 40 H 2.675496 13.214879 11.231991 8.519222 7.681226 41 H 4.599063 10.739672 8.923916 6.167824 5.861479 42 H 11.075969 5.193386 2.573586 4.777062 6.232657 43 H 11.342355 4.808171 3.534769 4.762618 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585521 2.283893 0.000000 39 H 8.303476 4.712070 2.456256 0.000000 40 H 6.566180 6.320948 4.954723 4.299458 0.000000 41 H 4.166699 4.772117 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825686 10.684854 8.972525 43 H 3.210381 6.966714 8.492595 10.558900 9.547269 41 42 43 41 H 0.000000 42 H 6.632671 0.000000 43 H 7.177240 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241887 0.0642010 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2923076201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2582124108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2700 2497. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001137 -0.000000198 0.000000037 2 9 -0.000000257 -0.000001775 -0.000000014 3 9 -0.000001121 0.000000823 -0.000000072 4 8 0.000001023 0.000000460 0.000000064 5 1 0.000001069 0.000000503 0.000000038 6 7 -0.000000011 0.000001427 0.000000023 7 7 0.000000885 0.000000918 0.000000030 8 7 0.000000155 0.000001382 -0.000000026 9 7 0.000000115 -0.000000010 0.000000061 10 7 -0.000000781 -0.000001146 -0.000000043 11 6 0.000000703 0.000001093 -0.000000021 12 6 -0.000000255 0.000001618 -0.000000124 13 6 0.000000194 0.000001362 0.000000021 14 6 0.000000333 0.000000547 0.000000046 15 6 -0.000000279 0.000000064 0.000000114 16 6 0.000000015 -0.000000625 0.000000012 17 6 -0.000000425 -0.000001175 -0.000000024 18 6 -0.000001269 -0.000000907 -0.000000087 19 6 -0.000001457 -0.000000402 -0.000000079 20 6 -0.000000848 0.000000170 -0.000000002 21 6 -0.000000041 0.000000548 -0.000000155 22 6 0.000000381 0.000000050 0.000000004 23 6 0.000001003 -0.000000517 0.000000063 24 6 0.000000523 -0.000000374 0.000000076 25 6 0.000000157 -0.000000539 0.000000006 26 6 0.000000620 -0.000000782 0.000000018 27 6 0.000000323 -0.000001107 -0.000000010 28 6 -0.000000315 -0.000000842 -0.000000058 29 6 -0.000000670 -0.000000487 -0.000000175 30 6 -0.000000525 -0.000000420 -0.000000052 31 6 -0.000000733 -0.000000851 0.000000222 32 1 0.000001010 0.000000855 0.000000077 33 1 -0.000000738 0.000001837 -0.000000063 34 1 0.000000534 -0.000000702 0.000000032 35 1 -0.000001493 -0.000001435 -0.000000069 36 1 -0.000000410 0.000000775 -0.000000020 37 1 0.000001498 -0.000000779 0.000000092 38 1 0.000001149 -0.000000801 0.000000082 39 1 0.000000680 -0.000001111 0.000000088 40 1 -0.000001296 -0.000000486 -0.000000039 41 1 -0.000000843 -0.000000238 -0.000000023 42 1 -0.000000332 0.000001546 -0.000000051 43 1 0.000000588 0.000001728 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 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 0.000000320 RMS 0.000000091 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 2.27D-12 DEPred=-1.03D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00106 0.00214 0.00639 0.01059 0.01199 Eigenvalues --- 0.01341 0.01525 0.01555 0.01658 0.01812 Eigenvalues --- 0.01856 0.01908 0.01934 0.02061 0.02101 Eigenvalues --- 0.02119 0.02155 0.02161 0.02192 0.02195 Eigenvalues --- 0.02213 0.02218 0.02237 0.02351 0.02412 Eigenvalues --- 0.02439 0.02514 0.02523 0.02602 0.02744 Eigenvalues --- 0.03019 0.03419 0.04271 0.04380 0.05171 Eigenvalues --- 0.05501 0.05774 0.06292 0.06649 0.07287 Eigenvalues --- 0.08134 0.08847 0.09227 0.10410 0.12207 Eigenvalues --- 0.12931 0.14847 0.15844 0.15871 0.15992 Eigenvalues --- 0.16000 0.16005 0.16010 0.16043 0.16140 Eigenvalues --- 0.16721 0.17615 0.18337 0.19906 0.20688 Eigenvalues --- 0.21984 0.22500 0.22742 0.22916 0.23847 Eigenvalues --- 0.23950 0.24333 0.24676 0.24903 0.24994 Eigenvalues --- 0.25009 0.25187 0.25786 0.26003 0.27768 Eigenvalues --- 0.28987 0.29983 0.30868 0.31129 0.32695 Eigenvalues --- 0.33113 0.33577 0.34406 0.34823 0.34977 Eigenvalues --- 0.35063 0.35118 0.35273 0.35331 0.35400 Eigenvalues --- 0.35421 0.35475 0.35609 0.35694 0.35791 Eigenvalues --- 0.36022 0.36216 0.37051 0.40250 0.41405 Eigenvalues --- 0.42083 0.42541 0.44475 0.45819 0.46551 Eigenvalues --- 0.46698 0.47630 0.48188 0.49203 0.50174 Eigenvalues --- 0.50703 0.51308 0.51813 0.52545 0.53208 Eigenvalues --- 0.54443 0.56480 0.56872 0.58014 0.61486 Eigenvalues --- 0.64601 0.67036 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.92297025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25573 0.74427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.440115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678204 5.265773 7.283572 2 9 0 -1.111018 8.030004 3.892810 3 9 0 3.897585 9.709775 3.962303 4 8 0 3.114825 5.645535 4.846763 5 1 0 3.305234 5.419889 3.914584 6 7 0 5.271669 7.433087 0.934566 7 7 0 4.407530 6.016283 2.458070 8 7 0 4.979572 7.079154 3.073168 9 7 0 2.051288 7.512391 8.467068 10 7 0 -0.486807 9.388473 15.400565 11 6 0 4.606361 6.279128 1.178532 12 6 0 5.483517 7.910211 2.148482 13 6 0 4.950070 7.183757 4.521706 14 6 0 3.545552 6.938747 5.042107 15 6 0 2.435122 8.036277 4.933714 16 6 0 1.072693 7.564831 4.587340 17 6 0 0.123245 8.443639 4.216117 18 6 0 0.363704 9.863860 4.398373 19 6 0 1.651384 10.255469 4.347558 20 6 0 2.672410 9.404200 4.442850 21 6 0 3.087089 7.561458 6.294310 22 6 0 2.307771 6.889513 7.353870 23 6 0 1.028160 5.482492 8.855844 24 6 0 1.325803 6.727923 9.335111 25 6 0 0.937909 7.282065 10.646773 26 6 0 0.400829 6.470000 11.652971 27 6 0 0.030672 7.006965 12.875376 28 6 0 0.199828 8.375823 13.111729 29 6 0 0.742316 9.196082 12.116964 30 6 0 1.107117 8.648731 10.896920 31 6 0 -0.179947 8.936387 14.377781 32 1 0 4.258735 5.613527 0.402104 33 1 0 5.981504 8.834250 2.400702 34 1 0 0.846888 6.508618 4.651967 35 1 0 -0.458163 10.489143 4.741392 36 1 0 3.722804 8.338673 6.706016 37 1 0 0.461527 4.693801 9.328501 38 1 0 0.278757 5.404584 11.491270 39 1 0 -0.383105 6.371486 13.650027 40 1 0 0.874000 10.256034 12.302690 41 1 0 1.528120 9.277135 10.121283 42 1 0 5.324963 8.165705 4.797648 43 1 0 5.599281 6.415120 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975419 5.283235 0.000000 4 O 2.854143 4.945044 4.232379 0.000000 5 H 3.744470 5.129956 4.330852 0.977819 0.000000 6 N 7.610526 7.060184 4.029716 4.811715 4.098821 7 N 5.594457 6.047142 4.020529 2.741240 1.921504 8 N 5.649325 6.218619 2.980173 2.945876 2.502908 9 N 2.566544 5.584975 5.341369 4.209854 5.164887 10 N 9.357858 11.604461 12.253977 11.762826 12.730161 11 C 6.846349 6.566680 4.474493 4.010241 3.149159 12 C 6.916835 6.822384 3.007251 4.245018 3.750431 13 C 4.691659 6.152107 2.793103 2.416591 2.487028 14 C 3.363033 4.918878 2.994746 1.376983 1.906827 15 C 3.710856 3.695758 2.425497 2.487007 2.939593 16 C 3.594715 2.338236 3.601594 2.814481 3.168220 17 C 4.682521 1.341278 3.989131 4.144472 4.399890 18 C 5.585221 2.406953 3.564017 5.056085 5.351218 19 C 5.789470 3.576361 2.343421 4.862341 5.128891 20 C 5.117101 4.062670 1.351057 3.806106 4.068693 21 C 2.869454 4.859099 3.272678 2.401442 3.208894 22 C 1.742937 4.996777 4.688722 2.912800 3.870842 23 C 1.715099 5.974748 7.074621 4.522553 5.441051 24 C 2.543793 6.103454 6.661274 4.951508 5.917028 25 C 3.990563 7.097432 7.702960 6.407598 7.375249 26 C 4.708875 8.058499 9.048195 7.373601 8.331923 27 C 6.083945 9.112440 10.084695 8.707705 9.671472 28 C 6.769448 9.318067 9.958154 9.179398 10.147343 29 C 6.299594 8.510658 8.758886 8.431548 9.386544 30 C 4.982653 7.372957 7.549929 7.046593 8.000635 31 C 8.200850 10.565181 11.211895 10.607806 11.575437 32 H 7.357627 6.845336 5.439183 4.589613 3.644746 33 H 7.422589 7.292260 2.747337 4.936493 4.594792 34 H 3.026729 2.593132 4.475467 2.434418 2.787925 35 H 6.189534 2.682102 4.492988 6.019791 6.367425 36 H 3.735863 5.601361 3.072203 3.328582 4.060266 37 H 2.447283 6.568857 8.109413 5.294503 6.158277 38 H 4.436490 8.158487 9.397655 7.228472 8.158797 39 H 6.782577 9.923902 11.104976 9.500526 10.454102 40 H 7.123271 8.923093 8.888336 9.048140 9.982961 41 H 4.915908 6.878536 6.613212 6.597478 7.520611 42 H 5.280934 6.500692 2.262601 3.352369 3.521166 43 H 4.705711 6.982304 3.837329 2.602949 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625578 6.152780 0.000000 10 N 15.692314 14.241994 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201597 14.609851 13 C 3.610147 2.432270 1.452609 4.906814 12.360015 14 C 4.482827 2.875968 2.439846 3.780510 11.382387 15 C 4.939941 3.754941 3.294229 3.592545 10.950848 16 C 5.567002 4.248875 4.218093 4.001586 11.076261 17 C 6.188381 5.228565 5.172240 4.759743 11.240852 18 C 6.480335 5.909413 5.551307 4.993159 11.045253 19 C 5.720211 5.397889 4.773876 4.965357 11.291258 20 C 4.790563 4.292782 3.550333 4.489885 11.404053 21 C 5.789276 4.341413 3.766943 2.407524 9.951613 22 C 7.091377 5.398183 5.049643 1.301142 8.877149 23 C 9.195587 7.255108 7.183476 2.306171 7.770791 24 C 9.307861 7.569490 7.258466 1.376669 6.866863 25 C 10.636317 8.983058 8.586950 2.458409 5.391225 26 C 11.812571 10.040206 9.744177 3.736385 4.832167 27 C 13.047321 11.342778 10.980898 4.875605 3.509408 28 C 13.224811 11.694984 11.193749 5.074080 2.595322 29 C 12.192998 10.809216 10.209112 4.227287 3.511381 30 C 10.865992 9.435926 8.869644 2.843749 4.834318 31 C 14.584240 13.101583 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177893 33 H 2.148646 3.228254 2.129892 7.348109 14.530748 34 H 5.852555 4.211146 4.460627 4.124698 11.207349 35 H 7.527441 6.992497 6.631739 5.388790 10.715889 36 H 6.043898 4.889519 4.045175 2.564764 9.716897 37 H 10.054815 8.032604 8.076623 3.348709 7.733643 38 H 11.852763 9.950862 9.786025 4.090295 5.633830 39 H 13.956591 12.179338 11.879775 5.838750 3.489606 40 H 12.511705 11.286181 10.589257 4.860615 3.493034 41 H 10.090116 8.811866 8.149820 2.474763 5.651827 42 H 3.932299 3.306860 2.067297 4.960687 12.152929 43 H 4.154914 2.790445 2.084614 5.115225 12.454155 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680090 4.131116 2.687285 1.565048 0.000000 16 C 5.075413 5.051999 3.896611 2.591105 1.482717 17 C 5.831840 5.769937 4.997891 3.828725 2.454722 18 C 6.420110 5.923787 5.313466 4.369764 2.813792 19 C 5.880978 5.002141 4.510773 3.882128 2.425415 20 C 4.915487 3.924086 3.181873 2.683271 1.472571 21 C 5.488509 4.801290 2.599130 1.471723 1.581688 22 C 6.617468 6.182495 3.884517 2.622742 2.681127 23 C 8.507600 8.410275 6.087727 4.796095 4.887173 24 C 8.803026 8.386420 6.042513 4.837522 4.723842 25 C 10.203480 9.658057 7.322810 6.191119 5.953951 26 C 11.288791 10.873971 8.488815 7.335703 7.193052 27 C 12.581051 12.067131 9.696161 8.585986 8.361272 28 C 12.892434 12.178955 9.888090 8.853127 8.484796 29 C 11.961971 11.113194 8.913057 7.937713 7.470597 30 C 10.597489 9.809865 7.586685 6.568778 6.139912 31 C 14.289505 13.516051 11.248600 10.248157 9.840691 32 H 1.080144 3.134436 4.462588 4.877957 5.452593 33 H 3.148550 1.079562 2.878652 4.062488 4.430546 34 H 5.123578 5.452544 4.160394 2.760436 2.221623 35 H 7.487830 6.976936 6.342146 5.359615 3.797978 36 H 5.964518 4.904570 2.758845 2.181698 2.211476 37 H 9.279812 9.333721 7.032224 5.737959 5.863564 38 H 11.218090 10.984324 8.576797 7.390353 7.387643 39 H 13.432851 13.002711 10.603244 9.479052 9.310642 40 H 12.389236 11.395546 9.305748 8.417699 7.852785 41 H 9.921512 9.004399 6.888195 5.944419 5.410476 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901872 3.177172 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640369 3.725788 4.038869 3.620606 2.644912 22 C 3.104056 4.127100 4.621807 4.560528 3.864020 23 C 4.749552 5.578021 6.285455 6.595025 6.128447 24 C 4.827609 5.531177 5.927152 6.117620 5.736727 25 C 6.067525 6.585307 6.785123 7.002163 6.782375 26 C 7.181449 7.699292 8.009299 8.322424 8.108974 27 C 8.371892 8.778119 8.951668 9.268397 9.156037 28 C 8.607253 8.896200 8.841023 9.080241 9.073075 29 C 7.711379 7.960703 7.756670 7.893819 7.915845 30 C 6.402095 6.755974 6.652843 6.765499 6.684003 31 C 9.965090 10.178121 10.037149 10.281009 10.346867 32 H 5.610228 6.297500 7.014754 6.626652 5.763095 33 H 5.521706 6.145527 6.050658 4.955810 3.930052 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677936 2.713042 37 H 5.576284 6.349187 7.144596 7.560272 7.137608 38 H 7.277448 7.885930 8.378637 8.743444 8.450250 39 H 9.256118 9.672066 9.917032 10.283988 10.163938 40 H 8.173657 8.321122 7.930475 7.993025 8.107835 41 H 5.810673 6.126938 5.869567 5.857323 5.793975 42 H 4.299661 5.241497 5.259016 4.250280 2.948862 43 H 4.684336 5.885551 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332220 9.050939 9.467977 10.897943 33 H 5.015756 6.466234 8.799929 8.613837 9.790036 34 H 2.970566 3.095083 4.331093 4.712673 6.045180 35 H 4.853010 5.237630 6.648640 6.199320 6.863519 36 H 1.085218 2.126522 4.476676 3.905416 4.939800 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474333 3.737267 4.031204 2.675347 2.145878 42 H 2.759201 4.155283 6.490847 6.216838 7.364735 43 H 3.071434 4.103665 6.084771 6.131396 7.412076 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924722 13.243894 13.624962 12.745111 11.370415 33 H 11.060655 12.184834 12.180477 11.044716 9.796927 34 H 7.015306 8.278829 8.687503 7.934706 6.606605 35 H 8.041226 8.861502 8.658038 7.583681 6.612695 36 H 6.244984 7.312065 7.310670 6.236731 4.949912 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609179 9.727378 9.769089 8.696822 7.431330 43 H 8.483124 9.704594 9.981001 9.093753 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076701 5.522972 6.069682 0.000000 35 H 9.764653 8.052961 7.048887 4.189956 0.000000 36 H 8.628135 6.888611 4.887029 3.979838 5.095563 37 H 6.626179 9.743985 9.777927 5.031106 7.448045 38 H 4.584320 11.783611 11.265982 6.951095 8.482726 39 H 2.673877 14.058046 13.157537 9.082773 9.814505 40 H 2.675496 13.214888 11.231982 8.519238 7.681291 41 H 4.599064 10.739680 8.923908 6.167834 5.861528 42 H 11.075962 5.193387 2.573587 4.777061 6.232662 43 H 11.342341 4.808166 3.534780 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585514 2.283897 0.000000 39 H 8.303470 4.712072 2.456256 0.000000 40 H 6.566180 6.320946 4.954723 4.299458 0.000000 41 H 4.166701 4.772114 4.293533 4.954555 2.478841 42 H 2.497739 7.499050 8.825676 10.684844 8.972525 43 H 3.210383 6.966712 8.492577 10.558881 9.547264 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916406202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575454273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000027 0.000019 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 305. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3422 2680. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001225 -0.000000262 0.000000103 2 9 -0.000000219 -0.000001734 0.000000086 3 9 -0.000001127 0.000000789 -0.000000197 4 8 0.000001064 0.000000437 0.000000062 5 1 0.000001028 0.000000542 0.000000037 6 7 0.000000129 0.000001343 0.000000035 7 7 0.000000567 0.000001111 0.000000028 8 7 0.000000175 0.000001324 -0.000000056 9 7 0.000000032 0.000000066 0.000000010 10 7 -0.000000936 -0.000001060 0.000000006 11 6 0.000000572 0.000001168 -0.000000048 12 6 -0.000000033 0.000001520 -0.000000103 13 6 0.000000247 0.000001355 0.000000048 14 6 0.000000249 0.000000558 -0.000000011 15 6 -0.000000114 -0.000000012 0.000000142 16 6 -0.000000013 -0.000000618 -0.000000084 17 6 -0.000000489 -0.000001259 -0.000000068 18 6 -0.000001127 -0.000000719 0.000000017 19 6 -0.000001604 -0.000000541 -0.000000025 20 6 -0.000000883 0.000000283 -0.000000082 21 6 -0.000000078 0.000000606 -0.000000172 22 6 0.000000398 0.000000039 0.000000048 23 6 0.000001077 -0.000000581 0.000000086 24 6 0.000000493 -0.000000395 0.000000044 25 6 0.000000199 -0.000000533 0.000000004 26 6 0.000000598 -0.000000811 0.000000141 27 6 0.000000301 -0.000000833 0.000000027 28 6 -0.000000422 -0.000000743 0.000000105 29 6 -0.000000786 -0.000000638 0.000000046 30 6 -0.000000496 -0.000000322 0.000000029 31 6 -0.000000460 -0.000001129 -0.000000294 32 1 0.000000933 0.000000893 0.000000074 33 1 -0.000000642 0.000001790 -0.000000060 34 1 0.000000534 -0.000000745 0.000000041 35 1 -0.000001477 -0.000001478 -0.000000016 36 1 -0.000000382 0.000000761 0.000000005 37 1 0.000001499 -0.000000776 0.000000096 38 1 0.000001145 -0.000000814 0.000000062 39 1 0.000000661 -0.000001092 0.000000004 40 1 -0.000001305 -0.000000537 -0.000000085 41 1 -0.000000800 -0.000000247 -0.000000024 42 1 -0.000000326 0.000001552 -0.000000050 43 1 0.000000591 0.000001742 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 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 0.000000403 RMS 0.000000098 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -3.87D-11 DEPred=-2.44D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00274 0.00520 0.01053 0.01150 Eigenvalues --- 0.01301 0.01513 0.01556 0.01689 0.01815 Eigenvalues --- 0.01854 0.01889 0.01952 0.02050 0.02100 Eigenvalues --- 0.02126 0.02155 0.02160 0.02191 0.02199 Eigenvalues --- 0.02213 0.02218 0.02241 0.02342 0.02400 Eigenvalues --- 0.02439 0.02512 0.02522 0.02600 0.02802 Eigenvalues --- 0.02961 0.03418 0.04203 0.04417 0.05136 Eigenvalues --- 0.05492 0.05737 0.06261 0.06604 0.07194 Eigenvalues --- 0.08091 0.08709 0.09204 0.10348 0.12273 Eigenvalues --- 0.13030 0.14101 0.15826 0.15877 0.15986 Eigenvalues --- 0.15999 0.16005 0.16010 0.16029 0.16124 Eigenvalues --- 0.16602 0.17509 0.18247 0.19545 0.20745 Eigenvalues --- 0.21995 0.22417 0.22750 0.22908 0.23825 Eigenvalues --- 0.23909 0.24353 0.24613 0.24823 0.24902 Eigenvalues --- 0.24998 0.25112 0.25471 0.25979 0.27766 Eigenvalues --- 0.28910 0.29930 0.30780 0.31034 0.32662 Eigenvalues --- 0.33123 0.33732 0.34364 0.34786 0.34965 Eigenvalues --- 0.35058 0.35068 0.35263 0.35329 0.35397 Eigenvalues --- 0.35422 0.35471 0.35606 0.35685 0.35792 Eigenvalues --- 0.36025 0.36204 0.37091 0.40007 0.41448 Eigenvalues --- 0.42117 0.42546 0.44492 0.45812 0.46514 Eigenvalues --- 0.46550 0.47474 0.48147 0.48859 0.50076 Eigenvalues --- 0.50409 0.51281 0.51451 0.52555 0.52785 Eigenvalues --- 0.54300 0.56374 0.56847 0.58009 0.61447 Eigenvalues --- 0.64593 0.67096 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.05223357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44432 0.55568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.432299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678179 5.265783 7.283559 2 9 0 -1.111038 8.029979 3.892833 3 9 0 3.897549 9.709774 3.962257 4 8 0 3.114836 5.645533 4.846762 5 1 0 3.305245 5.419889 3.914583 6 7 0 5.271711 7.433081 0.934570 7 7 0 4.407543 6.016291 2.458071 8 7 0 4.979582 7.079163 3.073171 9 7 0 2.051287 7.512391 8.467065 10 7 0 -0.486779 9.388475 15.400571 11 6 0 4.606393 6.279128 1.178535 12 6 0 5.483545 7.910211 2.148487 13 6 0 4.950068 7.183774 4.521708 14 6 0 3.545550 6.938751 5.042102 15 6 0 2.435114 8.036268 4.933701 16 6 0 1.072684 7.564813 4.587332 17 6 0 0.123226 8.443618 4.216132 18 6 0 0.363677 9.863841 4.398403 19 6 0 1.651354 10.255455 4.347571 20 6 0 2.672389 9.404194 4.442837 21 6 0 3.087079 7.561463 6.294303 22 6 0 2.307763 6.889517 7.353863 23 6 0 1.028138 5.482503 8.855832 24 6 0 1.325795 6.727928 9.335105 25 6 0 0.937908 7.282069 10.646770 26 6 0 0.400799 6.470009 11.652958 27 6 0 0.030648 7.006974 12.875365 28 6 0 0.199842 8.375825 13.111731 29 6 0 0.742360 9.196077 12.116977 30 6 0 1.107152 8.648727 10.896930 31 6 0 -0.179926 8.936388 14.377786 32 1 0 4.258774 5.613523 0.402106 33 1 0 5.981534 8.834249 2.400708 34 1 0 0.846891 6.508597 4.651946 35 1 0 -0.458187 10.489113 4.741446 36 1 0 3.722787 8.338683 6.706010 37 1 0 0.461496 4.693815 9.328486 38 1 0 0.278697 5.404599 11.491246 39 1 0 -0.383153 6.371500 13.650007 40 1 0 0.874073 10.256024 12.302713 41 1 0 1.528179 9.277126 10.121301 42 1 0 5.324948 8.165728 4.797646 43 1 0 5.599287 6.415147 4.949515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188210 0.000000 3 F 5.975425 5.283225 0.000000 4 O 2.854150 4.945055 4.232380 0.000000 5 H 3.744475 5.129970 4.330844 0.977818 0.000000 6 N 7.610539 7.060247 4.029707 4.811723 4.098829 7 N 5.594463 6.047166 4.020508 2.741240 1.921505 8 N 5.649334 6.218646 2.980166 2.945878 2.502912 9 N 2.566543 5.584962 5.341392 4.209856 5.164888 10 N 9.357859 11.604449 12.254003 11.762829 12.730163 11 C 6.846358 6.566727 4.474472 4.010246 3.149164 12 C 6.916848 6.822435 3.007254 4.245025 3.750439 13 C 4.691670 6.152118 2.793109 2.416592 2.487033 14 C 3.363038 4.918883 2.994751 1.376984 1.906827 15 C 3.710844 3.695759 2.425498 2.487005 2.939586 16 C 3.594691 2.338237 3.601588 2.814485 3.168219 17 C 4.682480 1.341278 3.989125 4.144479 4.399899 18 C 5.585174 2.406955 3.564016 5.056088 5.351225 19 C 5.789435 3.576358 2.343422 4.862339 5.128891 20 C 5.117089 4.062670 1.351056 3.806106 4.068690 21 C 2.869455 4.859090 3.272696 2.401443 3.208894 22 C 1.742937 4.996757 4.688738 2.912803 3.870843 23 C 1.715099 5.974702 7.074632 4.522558 5.441055 24 C 2.543793 6.103427 6.661293 4.951512 5.917031 25 C 3.990564 7.097409 7.702982 6.407601 7.375252 26 C 4.708875 8.058454 9.048216 7.373605 8.331927 27 C 6.083946 9.112401 10.084718 8.707709 9.671475 28 C 6.769448 9.318052 9.958179 9.179401 10.147345 29 C 6.299595 8.510664 8.758913 8.431549 9.386546 30 C 4.982653 7.372963 7.549955 7.046595 8.000636 31 C 8.200851 10.565168 11.211920 10.607808 11.575440 32 H 7.357635 6.845386 5.439158 4.589617 3.644751 33 H 7.422603 7.292315 2.747357 4.936501 4.594800 34 H 3.026716 2.593134 4.475457 2.434421 2.787919 35 H 6.189472 2.682107 4.492988 6.019788 6.367429 36 H 3.735867 5.601350 3.072232 3.328583 4.060267 37 H 2.447282 6.568803 8.109421 5.294510 6.158282 38 H 4.436491 8.158423 9.397675 7.228478 8.158802 39 H 6.782578 9.923851 11.104998 9.500530 10.454106 40 H 7.123272 8.923118 8.888363 9.048141 9.982962 41 H 4.915908 6.878565 6.613238 6.597478 7.520611 42 H 5.280944 6.500694 2.262613 3.352370 3.521169 43 H 4.705730 6.982315 3.837337 2.602952 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625577 6.152780 0.000000 10 N 15.692322 14.241991 13.681332 7.618069 0.000000 11 C 1.354169 1.321301 2.090208 7.821264 15.423189 12 C 1.321408 2.200126 1.341514 7.201604 14.609853 13 C 3.610147 2.432271 1.452609 4.906808 12.360004 14 C 4.482835 2.875966 2.439847 3.780510 11.382386 15 C 4.939956 3.754934 3.294229 3.592552 10.950858 16 C 5.567031 4.248877 4.218103 4.001593 11.076273 17 C 6.188435 5.228582 5.172262 4.759731 11.240842 18 C 6.480396 5.909431 5.551329 4.993131 11.045224 19 C 5.720258 5.397897 4.773891 4.965337 11.291239 20 C 4.790584 4.292777 3.550338 4.489888 11.404058 21 C 5.789286 4.341411 3.766945 2.407523 9.951611 22 C 7.091387 5.398183 5.049645 1.301142 8.877149 23 C 9.195600 7.255112 7.183482 2.306171 7.770792 24 C 9.307872 7.569491 7.258468 1.376669 6.866863 25 C 10.636328 8.983059 8.586950 2.458409 5.391225 26 C 11.812583 10.040209 9.744181 3.736386 4.832168 27 C 13.047332 11.342780 10.980900 4.875606 3.509408 28 C 13.224820 11.694982 11.193746 5.074080 2.595322 29 C 12.193005 10.809212 10.209104 4.227285 3.511381 30 C 10.866000 9.435922 8.869637 2.843746 4.834318 31 C 14.584249 13.101581 12.564399 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177902 33 H 2.148647 3.228254 2.129892 7.348118 14.530749 34 H 5.852571 4.211139 4.460629 4.124719 11.207378 35 H 7.527507 6.992515 6.631760 5.388745 10.715837 36 H 6.043905 4.889517 4.045175 2.564759 9.716888 37 H 10.054828 8.032610 8.076630 3.348709 7.733646 38 H 11.852777 9.950868 9.786035 4.090297 5.633831 39 H 13.956603 12.179342 11.879780 5.838751 3.489606 40 H 12.511711 11.286174 10.589245 4.860612 3.493034 41 H 10.090122 8.811860 8.149808 2.474758 5.651827 42 H 3.932297 3.306859 2.067297 4.960679 12.152913 43 H 4.154909 2.790453 2.084614 5.115214 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615601 1.517734 0.000000 15 C 4.680093 4.131132 2.687282 1.565044 0.000000 16 C 5.075429 5.052025 3.896614 2.591107 1.482719 17 C 5.831878 5.769983 4.997899 3.828727 2.454723 18 C 6.420152 5.923837 5.313469 4.369762 2.813791 19 C 5.881005 5.002183 4.510772 3.882122 2.425411 20 C 4.915494 3.924109 3.181872 2.683270 1.472572 21 C 5.488513 4.801299 2.599129 1.471724 1.581688 22 C 6.617473 6.182504 3.884517 2.622743 2.681127 23 C 8.507609 8.410286 6.087733 4.796099 4.887167 24 C 8.803033 8.386428 6.042512 4.837524 4.723844 25 C 10.203487 9.658064 7.322805 6.191120 5.953956 26 C 11.288799 10.873981 8.488818 7.335707 7.193053 27 C 12.581058 12.067139 9.696161 8.585988 8.361275 28 C 12.892440 12.178959 9.888081 8.853127 8.484804 29 C 11.961975 11.113194 8.913040 7.937710 7.470610 30 C 10.597494 9.809867 7.586669 6.568776 6.139925 31 C 14.289510 13.516054 11.248590 10.248157 9.840700 32 H 1.080144 3.134436 4.462589 4.877959 5.452595 33 H 3.148550 1.079562 2.878651 4.062498 4.430567 34 H 5.123582 5.452559 4.160395 2.760438 2.221625 35 H 7.487876 6.976988 6.342143 5.359606 3.797973 36 H 5.964520 4.904577 2.758842 2.181699 2.211478 37 H 9.279821 9.333733 7.032232 5.737963 5.863556 38 H 11.218099 10.984338 8.576808 7.390359 7.387638 39 H 13.432859 13.002721 10.603249 9.479056 9.310642 40 H 12.389240 11.395543 9.305724 8.417694 7.852802 41 H 9.921515 9.004396 6.888171 5.944413 5.410495 42 H 4.144098 2.666175 1.086697 2.175198 2.895930 43 H 3.901875 3.177164 1.093293 2.121455 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332754 0.000000 21 C 2.640369 3.725778 4.038850 3.620589 2.644911 22 C 3.104053 4.127080 4.621777 4.560505 3.864017 23 C 4.749536 5.577982 6.285404 6.594989 6.128438 24 C 4.827608 5.531153 5.927112 6.117592 5.736724 25 C 6.067529 6.585287 6.785085 7.002138 6.782376 26 C 7.181441 7.699256 8.009247 8.322389 8.108970 27 C 8.371888 8.778087 8.951619 9.268364 9.156035 28 C 8.607263 8.896187 8.840991 9.080220 9.073078 29 C 7.711400 7.960707 7.756655 7.893808 7.915854 30 C 6.402116 6.755978 6.652827 6.765488 6.684012 31 C 9.965101 10.178110 10.037119 10.280989 10.346872 32 H 5.610242 6.297539 7.014797 6.626678 5.763099 33 H 5.521738 6.145578 6.050716 4.955861 3.930085 34 H 1.082012 2.111381 3.399330 3.844314 3.429380 35 H 3.304368 2.190444 1.088166 2.158680 3.326669 36 H 3.480045 4.378052 4.351411 3.677918 2.713042 37 H 5.576264 6.349142 7.144540 7.560232 7.137596 38 H 7.277429 7.885879 8.378573 8.743402 8.450242 39 H 9.256108 9.672026 9.916974 10.283950 10.163933 40 H 8.173688 8.321141 7.930475 7.993025 8.107849 41 H 5.810707 6.126961 5.869571 5.857325 5.793990 42 H 4.299660 5.241497 5.259011 4.250272 2.948857 43 H 4.684340 5.885558 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277335 5.973778 4.413122 3.780041 2.421865 28 C 7.448265 6.309159 5.212491 4.271561 2.795904 29 C 6.486386 5.518873 4.950492 3.764434 2.421399 30 C 5.127029 4.133958 3.767931 2.485271 1.399635 31 C 8.826462 7.727468 6.624252 5.707287 4.231643 32 H 6.315483 7.332226 9.050948 9.467985 10.897951 33 H 5.015768 6.466245 8.799941 8.613847 9.790044 34 H 2.970574 3.095094 4.331094 4.712689 6.045201 35 H 4.852980 5.237585 6.648570 6.199259 6.863459 36 H 1.085218 2.126521 4.476677 3.905413 4.939795 37 H 4.931871 3.482663 1.080052 2.210129 2.943450 38 H 6.288663 4.841490 2.741010 2.737984 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946873 6.154669 5.889926 4.632301 3.404502 41 H 4.474325 3.737264 4.031206 2.675346 2.145878 42 H 2.759198 4.155282 6.490851 6.216835 7.364728 43 H 3.071430 4.103663 6.084780 6.131393 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924731 13.243902 13.624970 12.745119 11.370423 33 H 11.060667 12.184843 12.180481 11.044715 9.796928 34 H 7.015315 8.278843 8.687530 7.934744 6.606642 35 H 8.041147 8.861426 8.657982 7.583647 6.612661 36 H 6.244985 7.312064 7.310663 6.236716 4.949897 37 H 2.926041 4.256370 5.285698 5.303294 4.303280 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609181 9.727377 9.769077 8.696800 7.431309 43 H 8.483127 9.704592 9.980984 9.093725 7.780739 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076730 5.522974 6.069702 0.000000 35 H 9.764601 8.053010 7.048946 4.189958 0.000000 36 H 8.628127 6.888613 4.887038 3.979846 5.095528 37 H 6.626181 9.743995 9.777940 5.031102 7.447968 38 H 4.584320 11.783619 11.265998 6.951092 8.482634 39 H 2.673877 14.058054 13.157549 9.082780 9.814419 40 H 2.675496 13.214896 11.231977 8.519283 7.681277 41 H 4.599064 10.739688 8.923904 6.167881 5.861519 42 H 11.075948 5.193386 2.573584 4.777060 6.232650 43 H 11.342322 4.808171 3.534767 4.762620 7.302978 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585522 2.283891 0.000000 39 H 8.303472 4.712070 2.456256 0.000000 40 H 6.566160 6.320950 4.954723 4.299458 0.000000 41 H 4.166677 4.772118 4.293533 4.954555 2.478841 42 H 2.497736 7.499057 8.825687 10.684847 8.972494 43 H 3.210377 6.966726 8.492593 10.558885 9.547225 41 42 43 41 H 0.000000 42 H 6.632644 0.000000 43 H 7.177202 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916545793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575593833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000009 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2132 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3248 242. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001301 -0.000000206 0.000000073 2 9 -0.000000158 -0.000001714 0.000000004 3 9 -0.000001116 0.000000849 0.000000011 4 8 0.000001068 0.000000439 0.000000094 5 1 0.000001094 0.000000566 0.000000113 6 7 -0.000000095 0.000001418 0.000000129 7 7 0.000000772 0.000000987 0.000000039 8 7 0.000000189 0.000001330 0.000000078 9 7 0.000000111 0.000000028 -0.000000035 10 7 -0.000000862 -0.000001108 0.000000059 11 6 0.000000719 0.000001118 -0.000000113 12 6 -0.000000134 0.000001619 -0.000000226 13 6 0.000000327 0.000001426 -0.000000047 14 6 0.000000239 0.000000013 0.000000041 15 6 -0.000000273 0.000000702 0.000000131 16 6 0.000000186 -0.000000783 0.000000104 17 6 -0.000000655 -0.000001145 -0.000000022 18 6 -0.000001270 -0.000001015 -0.000000060 19 6 -0.000001120 -0.000000369 -0.000000097 20 6 -0.000001180 0.000000079 -0.000000164 21 6 0.000000019 0.000000502 -0.000000299 22 6 0.000000269 0.000000054 0.000000028 23 6 0.000001082 -0.000000634 0.000000167 24 6 0.000000371 -0.000000379 -0.000000010 25 6 0.000000234 -0.000000586 -0.000000005 26 6 0.000000526 -0.000000803 0.000000128 27 6 0.000000412 -0.000001075 0.000000014 28 6 -0.000000375 -0.000000758 0.000000135 29 6 -0.000000799 -0.000000550 -0.000000147 30 6 -0.000000438 -0.000000267 0.000000060 31 6 -0.000000588 -0.000001002 -0.000000236 32 1 0.000000927 0.000000891 0.000000104 33 1 -0.000000686 0.000001789 -0.000000068 34 1 0.000000486 -0.000000651 0.000000066 35 1 -0.000001567 -0.000001398 -0.000000142 36 1 -0.000000433 0.000000754 -0.000000007 37 1 0.000001571 -0.000000763 0.000000078 38 1 0.000001183 -0.000000771 0.000000116 39 1 0.000000727 -0.000001100 0.000000045 40 1 -0.000001359 -0.000000516 -0.000000090 41 1 -0.000000918 -0.000000245 -0.000000017 42 1 -0.000000299 0.000001523 -0.000000049 43 1 0.000000514 0.000001752 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000722 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 0.000000083 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 5.46D-12 DEPred=-3.43D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00228 0.00539 0.01062 0.01126 Eigenvalues --- 0.01322 0.01531 0.01552 0.01673 0.01813 Eigenvalues --- 0.01856 0.01905 0.01946 0.02054 0.02101 Eigenvalues --- 0.02126 0.02156 0.02159 0.02190 0.02198 Eigenvalues --- 0.02214 0.02219 0.02240 0.02358 0.02402 Eigenvalues --- 0.02430 0.02515 0.02520 0.02602 0.02775 Eigenvalues --- 0.02954 0.03408 0.04063 0.04386 0.05151 Eigenvalues --- 0.05526 0.05788 0.06270 0.06647 0.07208 Eigenvalues --- 0.08138 0.08829 0.09226 0.10351 0.12177 Eigenvalues --- 0.12988 0.14492 0.15788 0.15854 0.15987 Eigenvalues --- 0.16000 0.16005 0.16012 0.16046 0.16124 Eigenvalues --- 0.16652 0.17467 0.18299 0.19925 0.20760 Eigenvalues --- 0.21952 0.22297 0.22789 0.22881 0.23827 Eigenvalues --- 0.23897 0.24357 0.24545 0.24902 0.24977 Eigenvalues --- 0.25033 0.25187 0.25803 0.26011 0.27668 Eigenvalues --- 0.29045 0.29882 0.30678 0.31287 0.32674 Eigenvalues --- 0.32734 0.33570 0.34368 0.34715 0.34965 Eigenvalues --- 0.35060 0.35084 0.35262 0.35325 0.35394 Eigenvalues --- 0.35420 0.35467 0.35603 0.35709 0.35792 Eigenvalues --- 0.36032 0.36225 0.36854 0.40214 0.41442 Eigenvalues --- 0.42078 0.42537 0.43994 0.45818 0.46470 Eigenvalues --- 0.46592 0.47552 0.48166 0.48965 0.50032 Eigenvalues --- 0.50501 0.51265 0.51692 0.52553 0.52762 Eigenvalues --- 0.54315 0.56358 0.56825 0.57991 0.61439 Eigenvalues --- 0.64572 0.67060 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.23892810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70223 0.29777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95750 0.00000 0.00000 0.00000 0.00001 2.95751 R22 2.78116 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 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0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000041 0.000004 NO Predicted change in Energy=-2.772881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678248 5.265754 7.283587 2 9 0 -1.111023 8.030007 3.892867 3 9 0 3.897584 9.709766 3.962290 4 8 0 3.114831 5.645528 4.846760 5 1 0 3.305221 5.419892 3.914574 6 7 0 5.271666 7.433096 0.934553 7 7 0 4.407492 6.016306 2.458049 8 7 0 4.979564 7.079157 3.073153 9 7 0 2.051302 7.512385 8.467069 10 7 0 -0.486863 9.388496 15.400533 11 6 0 4.606327 6.279154 1.178513 12 6 0 5.483530 7.910207 2.148471 13 6 0 4.950073 7.183751 4.521692 14 6 0 3.545560 6.938740 5.042104 15 6 0 2.435131 8.036271 4.933724 16 6 0 1.072696 7.564828 4.587366 17 6 0 0.123246 8.443638 4.216158 18 6 0 0.363709 9.863859 4.398413 19 6 0 1.651390 10.255465 4.347581 20 6 0 2.672416 9.404194 4.442857 21 6 0 3.087109 7.561449 6.294313 22 6 0 2.307796 6.889502 7.353876 23 6 0 1.028197 5.482477 8.855856 24 6 0 1.325822 6.727915 9.335115 25 6 0 0.937915 7.282064 10.646770 26 6 0 0.400822 6.470004 11.652966 27 6 0 0.030649 7.006975 12.875364 28 6 0 0.199803 8.375834 13.111711 29 6 0 0.742304 9.196087 12.116949 30 6 0 1.107120 8.648730 10.896912 31 6 0 -0.179989 8.936405 14.377755 32 1 0 4.258681 5.613566 0.402081 33 1 0 5.981541 8.834231 2.400697 34 1 0 0.846891 6.508615 4.651995 35 1 0 -0.458151 10.489142 4.741446 36 1 0 3.722829 8.338661 6.706017 37 1 0 0.461571 4.693782 9.328517 38 1 0 0.278750 5.404587 11.491268 39 1 0 -0.383138 6.371500 13.650012 40 1 0 0.873985 10.256040 12.302671 41 1 0 1.528132 9.277131 10.121277 42 1 0 5.324971 8.165696 4.797637 43 1 0 5.599288 6.415110 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188267 0.000000 3 F 5.975425 5.283233 0.000000 4 O 2.854142 4.945047 4.232377 0.000000 5 H 3.744469 5.129949 4.330841 0.977819 0.000000 6 N 7.610536 7.060215 4.029705 4.811725 4.098832 7 N 5.594454 6.047123 4.020496 2.741238 1.921504 8 N 5.649324 6.218624 2.980159 2.945878 2.502913 9 N 2.566544 5.584940 5.341374 4.209856 5.164886 10 N 9.357858 11.604372 12.253978 11.762829 12.730159 11 C 6.846353 6.566681 4.474464 4.010246 3.149165 12 C 6.916842 6.822418 3.007254 4.245028 3.750442 13 C 4.691654 6.152110 2.793102 2.416591 2.487032 14 C 3.363031 4.918879 2.994746 1.376983 1.906826 15 C 3.710862 3.695758 2.425497 2.487008 2.939586 16 C 3.594724 2.338236 3.601592 2.814482 3.168212 17 C 4.682531 1.341278 3.989130 4.144473 4.399882 18 C 5.585231 2.406954 3.564017 5.056086 5.351209 19 C 5.789479 3.576360 2.343421 4.862340 5.128881 20 C 5.117109 4.062670 1.351057 3.806105 4.068684 21 C 2.869454 4.859095 3.272685 2.401443 3.208893 22 C 1.742937 4.996765 4.688728 2.912801 3.870841 23 C 1.715099 5.974733 7.074626 4.522552 5.441049 24 C 2.543793 6.103419 6.661279 4.951510 5.917027 25 C 3.990564 7.097378 7.702964 6.407600 7.375248 26 C 4.708875 8.058438 9.048199 7.373605 8.331925 27 C 6.083946 9.112368 10.084698 8.707709 9.671473 28 C 6.769448 9.317991 9.958156 9.179400 10.147342 29 C 6.299595 8.510587 8.758888 8.431548 9.386540 30 C 4.982653 7.372898 7.549932 7.046593 8.000630 31 C 8.200850 10.565097 11.211896 10.607808 11.575436 32 H 7.357631 6.845326 5.439148 4.589617 3.644750 33 H 7.422599 7.292312 2.747365 4.936504 4.594804 34 H 3.026737 2.593132 4.475465 2.434421 2.787920 35 H 6.189545 2.682103 4.492988 6.019791 6.367416 36 H 3.735860 5.601358 3.072215 3.328583 4.060266 37 H 2.447282 6.568846 8.109418 5.294502 6.158275 38 H 4.436491 8.158431 9.397661 7.228479 8.158802 39 H 6.782577 9.923827 11.104979 9.500531 10.454105 40 H 7.123271 8.923020 8.888336 9.048139 9.982955 41 H 4.915908 6.878484 6.613213 6.597475 7.520604 42 H 5.280928 6.500695 2.262607 3.352369 3.521169 43 H 4.705701 6.982305 3.837329 2.602947 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625572 6.152782 0.000000 10 N 15.692317 14.241989 13.681343 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423179 12 C 1.321408 2.200126 1.341515 7.201606 14.609862 13 C 3.610147 2.432271 1.452609 4.906820 12.360030 14 C 4.482835 2.875961 2.439846 3.780511 11.382389 15 C 4.939952 3.754921 3.294227 3.592535 10.950828 16 C 5.567023 4.248855 4.218095 4.001564 11.076216 17 C 6.188405 5.228542 5.172242 4.759714 11.240784 18 C 6.480354 5.909387 5.551305 4.993131 11.045183 19 C 5.720221 5.397860 4.773870 4.965340 11.291213 20 C 4.790567 4.292754 3.550326 4.489878 11.404032 21 C 5.789282 4.341404 3.766943 2.407525 9.951614 22 C 7.091384 5.398177 5.049643 1.301142 8.877149 23 C 9.195596 7.255104 7.183476 2.306171 7.770791 24 C 9.307868 7.569485 7.258468 1.376669 6.866863 25 C 10.636323 8.983054 8.586953 2.458409 5.391225 26 C 11.812580 10.040206 9.744185 3.736386 4.832167 27 C 13.047329 11.342778 10.980906 4.875606 3.509407 28 C 13.224815 11.694979 11.193754 5.074081 2.595322 29 C 12.192999 10.809207 10.209113 4.227286 3.511381 30 C 10.865994 9.435917 8.869644 2.843747 4.834318 31 C 14.584244 13.101578 12.564409 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574501 16.177881 33 H 2.148647 3.228254 2.129892 7.348124 14.530767 34 H 5.852579 4.211134 4.460633 4.124675 11.207304 35 H 7.527461 6.992471 6.631737 5.388757 10.715800 36 H 6.043901 4.889511 4.045173 2.564769 9.716906 37 H 10.054824 8.032601 8.076623 3.348709 7.733644 38 H 11.852776 9.950867 9.786036 4.090297 5.633830 39 H 13.956601 12.179340 11.879785 5.838751 3.489605 40 H 12.511703 11.286168 10.589257 4.860613 3.493034 41 H 10.090114 8.811852 8.149816 2.474760 5.651827 42 H 3.932298 3.306859 2.067297 4.960691 12.152944 43 H 4.154909 2.790456 2.084614 5.115237 12.454187 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615603 1.517734 0.000000 15 C 4.680082 4.131133 2.687284 1.565048 0.000000 16 C 5.075410 5.052024 3.896612 2.591105 1.482718 17 C 5.831835 5.769967 4.997893 3.828726 2.454722 18 C 6.420100 5.923813 5.313465 4.369764 2.813792 19 C 5.880960 5.002161 4.510771 3.882127 2.425414 20 C 4.915469 3.924101 3.181872 2.683271 1.472572 21 C 5.488507 4.801298 2.599130 1.471724 1.581687 22 C 6.617468 6.182504 3.884518 2.622742 2.681125 23 C 8.507603 8.410283 6.087727 4.796094 4.887172 24 C 8.803025 8.386429 6.042518 4.837523 4.723834 25 C 10.203478 9.658067 7.322818 6.191120 5.953938 26 C 11.288794 10.873984 8.488828 7.335706 7.193040 27 C 12.581052 12.067143 9.696175 8.585989 8.361257 28 C 12.892430 12.178966 9.888102 8.853129 8.484779 29 C 11.961963 11.113202 8.913066 7.937713 7.470579 30 C 10.597482 9.809873 7.586692 6.568778 6.139897 31 C 14.289500 13.516061 11.248614 10.248159 9.840672 32 H 1.080144 3.134436 4.462588 4.877954 5.452579 33 H 3.148550 1.079562 2.878651 4.062502 4.430575 34 H 5.123582 5.452569 4.160396 2.760436 2.221624 35 H 7.487819 6.976962 6.342145 5.359613 3.797977 36 H 5.964514 4.904575 2.758844 2.181699 2.211476 37 H 9.279815 9.333729 7.032223 5.737957 5.863563 38 H 11.218098 10.984340 8.576811 7.390358 7.387633 39 H 13.432855 13.002725 10.603260 9.479057 9.310627 40 H 12.389225 11.395552 9.305756 8.417697 7.852765 41 H 9.921500 9.004403 6.888198 5.944416 5.410460 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901877 3.177162 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725785 4.038866 3.620605 2.644914 22 C 3.104048 4.127090 4.621800 4.560524 3.864020 23 C 4.749544 5.578011 6.285447 6.595023 6.128448 24 C 4.827589 5.531150 5.927127 6.117606 5.736721 25 C 6.067496 6.585265 6.785082 7.002139 6.782364 26 C 7.181418 7.699246 8.009255 8.322397 8.108963 27 C 8.371856 8.778064 8.951614 9.268363 9.156023 28 C 8.607214 8.896141 8.840964 9.080203 9.073057 29 C 7.711341 7.960647 7.756613 7.893782 7.915827 30 C 6.402062 6.755927 6.652795 6.765468 6.683988 31 C 9.965047 10.178056 10.037083 10.280966 10.346847 32 H 5.610216 6.297485 7.014732 6.626625 5.763069 33 H 5.521745 6.145575 6.050706 4.955853 3.930087 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378061 4.351431 3.677937 2.713046 37 H 5.576279 6.349180 7.144591 7.560271 7.137610 38 H 7.277421 7.885889 8.378599 8.743422 8.450242 39 H 9.256081 9.672010 9.916977 10.283954 10.163924 40 H 8.173619 8.321064 7.930414 7.992985 8.107815 41 H 5.810643 6.126895 5.869523 5.857294 5.793960 42 H 4.299662 5.241499 5.259017 4.250280 2.948863 43 H 4.684336 5.885552 6.293554 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780041 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133958 3.767931 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315474 7.332218 9.050940 9.467974 10.897937 33 H 5.015770 6.466247 8.799940 8.613852 9.790052 34 H 2.970563 3.095073 4.331083 4.712651 6.045150 35 H 4.853005 5.237620 6.648631 6.199289 6.863469 36 H 1.085218 2.126523 4.476677 3.905420 4.939806 37 H 4.931871 3.482663 1.080052 2.210129 2.943450 38 H 6.288663 4.841489 2.741010 2.737984 2.161618 39 H 8.219788 6.866643 5.076038 4.654666 3.404963 40 H 6.946878 6.154670 5.889926 4.632301 3.404502 41 H 4.474330 3.737265 4.031206 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216841 7.364742 43 H 3.071434 4.103667 6.084772 6.131407 7.412093 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243890 13.624952 12.745096 11.370402 33 H 11.060673 12.184852 12.180495 11.044731 9.796942 34 H 7.015273 8.278792 8.687464 7.934669 6.606572 35 H 8.041170 8.861435 8.657962 7.583609 6.612636 36 H 6.244992 7.312074 7.310679 6.236738 4.949918 37 H 2.926041 4.256369 5.285697 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609190 9.727391 9.769101 8.696831 7.431336 43 H 8.483147 9.704621 9.981027 9.093775 7.780783 31 32 33 34 35 31 C 0.000000 32 H 15.035376 0.000000 33 H 13.469403 4.163579 0.000000 34 H 10.076659 5.522970 6.069717 0.000000 35 H 9.764570 8.052939 7.048935 4.189956 0.000000 36 H 8.628144 6.888605 4.887039 3.979836 5.095558 37 H 6.626180 9.743988 9.777938 5.031097 7.448040 38 H 4.584319 11.783616 11.266001 6.951066 8.482678 39 H 2.673876 14.058045 13.157556 9.082735 9.814436 40 H 2.675496 13.214869 11.231997 8.519200 7.681214 41 H 4.599063 10.739663 8.923921 6.167804 5.861473 42 H 11.075976 5.193385 2.573586 4.777063 6.232661 43 H 11.342370 4.808173 3.534764 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585522 2.283892 0.000000 39 H 8.303479 4.712069 2.456256 0.000000 40 H 6.566186 6.320949 4.954723 4.299458 0.000000 41 H 4.166704 4.772117 4.293533 4.954555 2.478841 42 H 2.497736 7.499047 8.825688 10.684858 8.972533 43 H 3.210384 6.966711 8.492601 10.558910 9.547285 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241893 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2926246354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2585294181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000034 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2782 1329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001139 -0.000000231 0.000000057 2 9 -0.000000250 -0.000001759 0.000000007 3 9 -0.000001045 0.000000797 -0.000000106 4 8 0.000000973 0.000000453 0.000000054 5 1 0.000001046 0.000000511 0.000000043 6 7 0.000000023 0.000001477 -0.000000052 7 7 0.000000874 0.000000991 0.000000013 8 7 0.000000241 0.000001401 -0.000000050 9 7 0.000000103 0.000000016 0.000000072 10 7 -0.000000830 -0.000001110 -0.000000019 11 6 0.000000571 0.000001030 0.000000016 12 6 -0.000000231 0.000001543 0.000000001 13 6 0.000000130 0.000001362 -0.000000004 14 6 0.000000386 0.000000777 -0.000000033 15 6 -0.000000175 -0.000000192 0.000000082 16 6 -0.000000062 -0.000000611 0.000000020 17 6 -0.000000431 -0.000001209 -0.000000045 18 6 -0.000001124 -0.000000748 -0.000000100 19 6 -0.000001586 -0.000000588 -0.000000023 20 6 -0.000000923 0.000000315 -0.000000008 21 6 -0.000000065 0.000000549 -0.000000087 22 6 0.000000361 0.000000082 0.000000015 23 6 0.000000991 -0.000000525 0.000000022 24 6 0.000000549 -0.000000372 0.000000061 25 6 0.000000146 -0.000000548 0.000000010 26 6 0.000000630 -0.000000796 0.000000077 27 6 0.000000334 -0.000000950 0.000000029 28 6 -0.000000351 -0.000000793 0.000000013 29 6 -0.000000757 -0.000000556 -0.000000053 30 6 -0.000000544 -0.000000372 -0.000000032 31 6 -0.000000621 -0.000000998 -0.000000036 32 1 0.000000991 0.000000865 0.000000048 33 1 -0.000000705 0.000001820 -0.000000064 34 1 0.000000557 -0.000000736 0.000000037 35 1 -0.000001478 -0.000001457 -0.000000052 36 1 -0.000000378 0.000000770 -0.000000024 37 1 0.000001507 -0.000000784 0.000000100 38 1 0.000001168 -0.000000819 0.000000084 39 1 0.000000695 -0.000001111 0.000000053 40 1 -0.000001299 -0.000000509 -0.000000067 41 1 -0.000000825 -0.000000235 -0.000000036 42 1 -0.000000343 0.000001537 -0.000000041 43 1 0.000000608 0.000001714 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000053 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 3.37D-11 DEPred=-2.77D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00220 0.00560 0.01041 0.01156 Eigenvalues --- 0.01301 0.01527 0.01553 0.01671 0.01812 Eigenvalues --- 0.01856 0.01900 0.01939 0.02051 0.02100 Eigenvalues --- 0.02120 0.02155 0.02161 0.02192 0.02198 Eigenvalues --- 0.02213 0.02219 0.02239 0.02348 0.02422 Eigenvalues --- 0.02431 0.02514 0.02521 0.02598 0.02753 Eigenvalues --- 0.02949 0.03421 0.04197 0.04431 0.05183 Eigenvalues --- 0.05494 0.05760 0.06276 0.06636 0.07242 Eigenvalues --- 0.08108 0.08825 0.09222 0.10349 0.12194 Eigenvalues --- 0.12946 0.14615 0.15828 0.15867 0.15988 Eigenvalues --- 0.16000 0.16005 0.16011 0.16046 0.16126 Eigenvalues --- 0.16631 0.17541 0.18311 0.19910 0.20726 Eigenvalues --- 0.21985 0.22532 0.22740 0.22907 0.23846 Eigenvalues --- 0.23928 0.24336 0.24612 0.24900 0.24970 Eigenvalues --- 0.25003 0.25175 0.25797 0.25991 0.27697 Eigenvalues --- 0.28909 0.29953 0.30690 0.31094 0.32690 Eigenvalues --- 0.33071 0.33528 0.34394 0.34810 0.34972 Eigenvalues --- 0.35067 0.35093 0.35268 0.35319 0.35397 Eigenvalues --- 0.35422 0.35478 0.35600 0.35700 0.35795 Eigenvalues --- 0.36027 0.36248 0.37001 0.40242 0.41514 Eigenvalues --- 0.42110 0.42543 0.44322 0.45819 0.46504 Eigenvalues --- 0.46615 0.47550 0.48162 0.49024 0.50171 Eigenvalues --- 0.50447 0.51291 0.51783 0.52510 0.52852 Eigenvalues --- 0.54252 0.56326 0.56818 0.57992 0.61299 Eigenvalues --- 0.64636 0.66938 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.93641676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53296 0.46704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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-0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000032 0.000004 NO Predicted change in Energy=-2.230978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678191 5.265778 7.283567 2 9 0 -1.111020 8.029995 3.892799 3 9 0 3.897579 9.709776 3.962299 4 8 0 3.114826 5.645535 4.846764 5 1 0 3.305235 5.419890 3.914585 6 7 0 5.271680 7.433087 0.934570 7 7 0 4.407533 6.016286 2.458072 8 7 0 4.979575 7.079156 3.073172 9 7 0 2.051286 7.512391 8.467069 10 7 0 -0.486792 9.388471 15.400572 11 6 0 4.606369 6.279131 1.178535 12 6 0 5.483525 7.910212 2.148487 13 6 0 4.950068 7.183760 4.521709 14 6 0 3.545550 6.938748 5.042107 15 6 0 2.435118 8.036275 4.933710 16 6 0 1.072690 7.564826 4.587333 17 6 0 0.123242 8.443632 4.216109 18 6 0 0.363697 9.863855 4.398366 19 6 0 1.651377 10.255465 4.347553 20 6 0 2.672405 9.404199 4.442846 21 6 0 3.087083 7.561460 6.294308 22 6 0 2.307765 6.889515 7.353868 23 6 0 1.028150 5.482496 8.855841 24 6 0 1.325798 6.727925 9.335111 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400825 6.470001 11.652971 27 6 0 0.030672 7.006966 12.875377 28 6 0 0.199835 8.375822 13.111733 29 6 0 0.742328 9.196080 12.116969 30 6 0 1.107124 8.648730 10.896924 31 6 0 -0.179936 8.936385 14.377787 32 1 0 4.258744 5.613529 0.402105 33 1 0 5.981513 8.834250 2.400709 34 1 0 0.846888 6.508613 4.651959 35 1 0 -0.458171 10.489135 4.741386 36 1 0 3.722796 8.338676 6.706015 37 1 0 0.461513 4.693807 9.328497 38 1 0 0.278747 5.404587 11.491268 39 1 0 -0.383108 6.371487 13.650027 40 1 0 0.874017 10.256031 12.302698 41 1 0 1.528131 9.277134 10.121288 42 1 0 5.324960 8.165709 4.797652 43 1 0 5.599281 6.415124 4.949509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975418 5.283234 0.000000 4 O 2.854146 4.945045 4.232379 0.000000 5 H 3.744472 5.129955 4.330851 0.977819 0.000000 6 N 7.610530 7.060189 4.029715 4.811717 4.098824 7 N 5.594460 6.047139 4.020524 2.741240 1.921505 8 N 5.649329 6.218620 2.980171 2.945877 2.502909 9 N 2.566544 5.584982 5.341371 4.209855 5.164887 10 N 9.357858 11.604480 12.253980 11.762827 12.730161 11 C 6.846352 6.566680 4.474489 4.010243 3.149161 12 C 6.916839 6.822389 3.007253 4.245020 3.750434 13 C 4.691663 6.152108 2.793103 2.416591 2.487029 14 C 3.363035 4.918879 2.994746 1.376983 1.906827 15 C 3.710853 3.695758 2.425497 2.487007 2.939591 16 C 3.594709 2.338236 3.601593 2.814480 3.168217 17 C 4.682513 1.341278 3.989131 4.144472 4.399888 18 C 5.585212 2.406954 3.564017 5.056084 5.351216 19 C 5.789463 3.576360 2.343421 4.862340 5.128889 20 C 5.117098 4.062670 1.351057 3.806106 4.068692 21 C 2.869455 4.859098 3.272679 2.401442 3.208894 22 C 1.742937 4.996777 4.688723 2.912801 3.870842 23 C 1.715099 5.974745 7.074621 4.522554 5.441052 24 C 2.543793 6.103460 6.661276 4.951510 5.917029 25 C 3.990563 7.097442 7.702962 6.407599 7.375250 26 C 4.708875 8.058506 9.048197 7.373602 8.331924 27 C 6.083946 9.112451 10.084697 8.707706 9.671473 28 C 6.769448 9.318083 9.958157 9.179399 10.147344 29 C 6.299594 8.510677 8.758889 8.431548 9.386545 30 C 4.982653 7.372975 7.549932 7.046594 8.000635 31 C 8.200850 10.565199 11.211897 10.607806 11.575438 32 H 7.357629 6.845335 5.439178 4.589614 3.644748 33 H 7.422593 7.292269 2.747342 4.936495 4.594795 34 H 3.026725 2.593132 4.475466 2.434418 2.787922 35 H 6.189522 2.682103 4.492988 6.019790 6.367423 36 H 3.735864 5.601361 3.072204 3.328582 4.060266 37 H 2.447283 6.568853 8.109413 5.294506 6.158279 38 H 4.436491 8.158489 9.397657 7.228474 8.158798 39 H 6.782578 9.923911 11.104978 9.500526 10.454103 40 H 7.123271 8.923116 8.888339 9.048141 9.982962 41 H 4.915908 6.878556 6.613215 6.597478 7.520611 42 H 5.280937 6.500693 2.262603 3.352369 3.521167 43 H 4.705717 6.982304 3.837329 2.602948 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625577 6.152779 0.000000 10 N 15.692314 14.241993 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609850 13 C 3.610147 2.432270 1.452609 4.906812 12.360011 14 C 4.482829 2.875967 2.439846 3.780510 11.382386 15 C 4.939943 3.754938 3.294229 3.592548 10.950853 16 C 5.567005 4.248871 4.218093 4.001593 11.076272 17 C 6.188386 5.228562 5.172241 4.759750 11.240866 18 C 6.480340 5.909411 5.551308 4.993163 11.045264 19 C 5.720215 5.397886 4.773876 4.965359 11.291265 20 C 4.790565 4.292779 3.550333 4.489888 11.404058 21 C 5.789278 4.341412 3.766944 2.407524 9.951613 22 C 7.091379 5.398183 5.049643 1.301142 8.877149 23 C 9.195590 7.255109 7.183477 2.306171 7.770791 24 C 9.307863 7.569490 7.258466 1.376669 6.866863 25 C 10.636319 8.983058 8.586949 2.458409 5.391225 26 C 11.812573 10.040206 9.744177 3.736385 4.832167 27 C 13.047323 11.342778 10.980897 4.875605 3.509407 28 C 13.224812 11.694983 11.193747 5.074080 2.595322 29 C 12.192999 10.809215 10.209109 4.227287 3.511381 30 C 10.865993 9.435925 8.869641 2.843748 4.834318 31 C 14.584241 13.101582 12.564401 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177895 33 H 2.148646 3.228254 2.129892 7.348110 14.530746 34 H 5.852556 4.211142 4.460627 4.124707 11.207362 35 H 7.527447 6.992494 6.631740 5.388793 10.715901 36 H 6.043899 4.889518 4.045175 2.564762 9.716893 37 H 10.054818 8.032607 8.076625 3.348709 7.733644 38 H 11.852766 9.950863 9.786026 4.090295 5.633830 39 H 13.956593 12.179338 11.879775 5.838750 3.489606 40 H 12.511705 11.286179 10.589254 4.860614 3.493034 41 H 10.090116 8.811865 8.149817 2.474762 5.651827 42 H 3.932299 3.306860 2.067297 4.960684 12.152922 43 H 4.154913 2.790447 2.084614 5.115221 12.454148 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680089 4.131119 2.687285 1.565048 0.000000 16 C 5.075412 5.052002 3.896611 2.591105 1.482717 17 C 5.831840 5.769943 4.997892 3.828726 2.454722 18 C 6.420111 5.923793 5.313466 4.369764 2.813792 19 C 5.880977 5.002146 4.510773 3.882127 2.425414 20 C 4.915485 3.924090 3.181873 2.683271 1.472572 21 C 5.488509 4.801291 2.599130 1.471724 1.581687 22 C 6.617469 6.182497 3.884517 2.622742 2.681127 23 C 8.507603 8.410278 6.087729 4.796096 4.887173 24 C 8.803027 8.386421 6.042512 4.837523 4.723844 25 C 10.203482 9.658058 7.322808 6.191119 5.953954 26 C 11.288793 10.873972 8.488814 7.335703 7.193054 27 C 12.581052 12.067131 9.696159 8.585986 8.361275 28 C 12.892435 12.178955 9.888086 8.853127 8.484801 29 C 11.961971 11.113193 8.913052 7.937713 7.470602 30 C 10.597490 9.809865 7.586681 6.568778 6.139918 31 C 14.289506 13.516050 11.248596 10.248157 9.840696 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062491 4.430551 34 H 5.123576 5.452546 4.160394 2.760436 2.221624 35 H 7.487830 6.976942 6.342146 5.359614 3.797977 36 H 5.964518 4.904571 2.758845 2.181698 2.211476 37 H 9.279815 9.333725 7.032226 5.737960 5.863563 38 H 11.218092 10.984326 8.576797 7.390353 7.387644 39 H 13.432853 13.002711 10.603243 9.479052 9.310645 40 H 12.389237 11.395544 9.305742 8.417698 7.852791 41 H 9.921512 9.004398 6.888189 5.944418 5.410482 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901873 3.177170 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725788 4.038867 3.620604 2.644911 22 C 3.104057 4.127100 4.621806 4.560526 3.864019 23 C 4.749551 5.578018 6.285450 6.595021 6.128446 24 C 4.827614 5.531182 5.927153 6.117620 5.736728 25 C 6.067532 6.585315 6.785128 7.002166 6.782378 26 C 7.181454 7.699298 8.009302 8.322425 8.108976 27 C 8.371899 8.778126 8.951672 9.268399 9.156040 28 C 8.607263 8.896212 8.841032 9.080247 9.073079 29 C 7.711391 7.960718 7.756682 7.893826 7.915850 30 C 6.402107 6.755988 6.652854 6.765506 6.684008 31 C 9.965101 10.178134 10.037160 10.281015 10.346871 32 H 5.610226 6.297499 7.014753 6.626650 5.763093 33 H 5.521712 6.145535 6.050668 4.955819 3.930059 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378063 4.351432 3.677934 2.713041 37 H 5.576282 6.349183 7.144589 7.560266 7.137606 38 H 7.277451 7.885931 8.378636 8.743443 8.450251 39 H 9.256124 9.672072 9.917035 10.283990 10.163940 40 H 8.173671 8.321139 7.930491 7.993035 8.107841 41 H 5.810686 6.126954 5.869581 5.857332 5.793980 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885552 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031937 2.508900 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518874 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315479 7.332221 9.050942 9.467979 10.897945 33 H 5.015759 6.466236 8.799931 8.613839 9.790037 34 H 2.970568 3.095087 4.331096 4.712681 6.045190 35 H 4.853007 5.237626 6.648633 6.199319 6.863523 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288660 4.841487 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076040 4.654666 3.404962 40 H 6.946878 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737267 4.031204 2.675347 2.145878 42 H 2.759201 4.155283 6.490847 6.216836 7.364732 43 H 3.071434 4.103665 6.084773 6.131394 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745113 11.370416 33 H 11.060656 12.184834 12.180476 11.044714 9.796926 34 H 7.015314 8.278839 8.687516 7.934721 6.606619 35 H 8.041227 8.861506 8.658047 7.583694 6.612707 36 H 6.244983 7.312063 7.310667 6.236726 4.949908 37 H 2.926043 4.256371 5.285697 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727375 9.769084 8.696815 7.431323 43 H 8.483122 9.704590 9.980994 9.093745 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076715 5.522969 6.069686 0.000000 35 H 9.764664 8.052960 7.048897 4.189956 0.000000 36 H 8.628131 6.888610 4.887030 3.979840 5.095559 37 H 6.626180 9.743989 9.777930 5.031108 7.448036 38 H 4.584320 11.783614 11.265984 6.951101 8.482723 39 H 2.673876 14.058049 13.157537 9.082782 9.814507 40 H 2.675496 13.214889 11.231980 8.519254 7.681309 41 H 4.599063 10.739681 8.923906 6.167849 5.861543 42 H 11.075956 5.193387 2.573586 4.777061 6.232662 43 H 11.342333 4.808167 3.534778 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585514 2.283897 0.000000 39 H 8.303468 4.712072 2.456256 0.000000 40 H 6.566174 6.320947 4.954723 4.299458 0.000000 41 H 4.166695 4.772114 4.293533 4.954555 2.478841 42 H 2.497739 7.499051 8.825675 10.684841 8.972516 43 H 3.210384 6.966716 8.492577 10.558878 9.547254 41 42 43 41 H 0.000000 42 H 6.632667 0.000000 43 H 7.177232 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914564969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573613068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000045 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001238 -0.000000228 0.000000087 2 9 -0.000000195 -0.000001741 0.000000033 3 9 -0.000001151 0.000000813 -0.000000086 4 8 0.000001059 0.000000418 0.000000101 5 1 0.000001066 0.000000548 0.000000028 6 7 0.000000051 0.000001376 0.000000108 7 7 0.000000702 0.000001007 0.000000015 8 7 0.000000156 0.000001326 -0.000000042 9 7 0.000000047 0.000000014 -0.000000043 10 7 -0.000000881 -0.000001099 -0.000000023 11 6 0.000000648 0.000001133 -0.000000043 12 6 -0.000000141 0.000001605 -0.000000163 13 6 0.000000283 0.000001352 0.000000055 14 6 0.000000210 0.000000438 0.000000045 15 6 -0.000000126 0.000000250 0.000000108 16 6 -0.000000042 -0.000000640 -0.000000035 17 6 -0.000000488 -0.000001218 -0.000000026 18 6 -0.000001152 -0.000000878 -0.000000047 19 6 -0.000001419 -0.000000479 -0.000000036 20 6 -0.000000976 0.000000215 -0.000000135 21 6 -0.000000043 0.000000578 -0.000000169 22 6 0.000000409 0.000000066 0.000000069 23 6 0.000001094 -0.000000578 0.000000117 24 6 0.000000454 -0.000000384 0.000000030 25 6 0.000000189 -0.000000534 -0.000000006 26 6 0.000000624 -0.000000802 0.000000099 27 6 0.000000336 -0.000000991 0.000000013 28 6 -0.000000376 -0.000000790 0.000000040 29 6 -0.000000747 -0.000000567 -0.000000092 30 6 -0.000000523 -0.000000345 -0.000000011 31 6 -0.000000574 -0.000000997 -0.000000046 32 1 0.000000936 0.000000887 0.000000073 33 1 -0.000000678 0.000001802 -0.000000065 34 1 0.000000526 -0.000000749 0.000000067 35 1 -0.000001530 -0.000001423 -0.000000083 36 1 -0.000000410 0.000000734 -0.000000015 37 1 0.000001502 -0.000000776 0.000000097 38 1 0.000001167 -0.000000814 0.000000079 39 1 0.000000689 -0.000001101 0.000000048 40 1 -0.000001336 -0.000000498 -0.000000072 41 1 -0.000000846 -0.000000243 -0.000000022 42 1 -0.000000327 0.000001563 -0.000000049 43 1 0.000000574 0.000001750 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 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 0.000000116 RMS 0.000000033 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -7.14D-11 DEPred=-2.23D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00236 0.00520 0.01059 0.01134 Eigenvalues --- 0.01304 0.01533 0.01554 0.01673 0.01813 Eigenvalues --- 0.01857 0.01900 0.01941 0.02049 0.02100 Eigenvalues --- 0.02122 0.02155 0.02160 0.02192 0.02198 Eigenvalues --- 0.02214 0.02219 0.02240 0.02348 0.02411 Eigenvalues --- 0.02438 0.02515 0.02523 0.02603 0.02751 Eigenvalues --- 0.02935 0.03420 0.04129 0.04433 0.05167 Eigenvalues --- 0.05501 0.05762 0.06272 0.06638 0.07222 Eigenvalues --- 0.08112 0.08833 0.09218 0.10326 0.12194 Eigenvalues --- 0.12979 0.14370 0.15815 0.15873 0.15988 Eigenvalues --- 0.16000 0.16005 0.16012 0.16046 0.16122 Eigenvalues --- 0.16617 0.17494 0.18290 0.19966 0.20757 Eigenvalues --- 0.21990 0.22432 0.22768 0.22902 0.23846 Eigenvalues --- 0.23908 0.24357 0.24579 0.24905 0.24967 Eigenvalues --- 0.25008 0.25193 0.25728 0.25987 0.27776 Eigenvalues --- 0.29022 0.29951 0.30792 0.31135 0.32690 Eigenvalues --- 0.33119 0.33701 0.34377 0.34790 0.34970 Eigenvalues --- 0.35064 0.35076 0.35260 0.35318 0.35396 Eigenvalues --- 0.35422 0.35478 0.35605 0.35699 0.35797 Eigenvalues --- 0.36031 0.36257 0.37069 0.40195 0.41554 Eigenvalues --- 0.42123 0.42549 0.44475 0.45821 0.46497 Eigenvalues --- 0.46594 0.47542 0.48159 0.48970 0.50147 Eigenvalues --- 0.50414 0.51317 0.51714 0.52515 0.52816 Eigenvalues --- 0.54220 0.56297 0.56824 0.58004 0.61335 Eigenvalues --- 0.64671 0.67112 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.56632979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08953074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02418 A38 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 -0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.134565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678224 5.265765 7.283580 2 9 0 -1.111021 8.030002 3.892833 3 9 0 3.897583 9.709769 3.962293 4 8 0 3.114828 5.645531 4.846762 5 1 0 3.305224 5.419892 3.914579 6 7 0 5.271676 7.433091 0.934562 7 7 0 4.407506 6.016300 2.458059 8 7 0 4.979568 7.079157 3.073162 9 7 0 2.051292 7.512389 8.467069 10 7 0 -0.486829 9.388483 15.400552 11 6 0 4.606344 6.279146 1.178523 12 6 0 5.483532 7.910207 2.148480 13 6 0 4.950071 7.183754 4.521700 14 6 0 3.545555 6.938743 5.042106 15 6 0 2.435125 8.036274 4.933718 16 6 0 1.072693 7.564828 4.587351 17 6 0 0.123244 8.443636 4.216134 18 6 0 0.363704 9.863857 4.398388 19 6 0 1.651385 10.255465 4.347565 20 6 0 2.672412 9.404196 4.442851 21 6 0 3.087097 7.561454 6.294311 22 6 0 2.307781 6.889509 7.353873 23 6 0 1.028177 5.482485 8.855850 24 6 0 1.325811 6.727920 9.335113 25 6 0 0.937911 7.282065 10.646772 26 6 0 0.400826 6.470002 11.652970 27 6 0 0.030662 7.006970 12.875371 28 6 0 0.199818 8.375828 13.111722 29 6 0 0.742312 9.196084 12.116958 30 6 0 1.107118 8.648731 10.896917 31 6 0 -0.179964 8.936395 14.377771 32 1 0 4.258705 5.613554 0.402091 33 1 0 5.981537 8.834235 2.400705 34 1 0 0.846889 6.508615 4.651980 35 1 0 -0.458160 10.489140 4.741413 36 1 0 3.722814 8.338668 6.706016 37 1 0 0.461547 4.693793 9.328509 38 1 0 0.278753 5.404586 11.491270 39 1 0 -0.383119 6.371493 13.650022 40 1 0 0.873995 10.256037 12.302682 41 1 0 1.528126 9.277133 10.121281 42 1 0 5.324966 8.165701 4.797645 43 1 0 5.599283 6.415115 4.949493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188261 0.000000 3 F 5.975422 5.283233 0.000000 4 O 2.854143 4.945045 4.232377 0.000000 5 H 3.744469 5.129947 4.330843 0.977819 0.000000 6 N 7.610534 7.060204 4.029708 4.811723 4.098830 7 N 5.594455 6.047124 4.020504 2.741239 1.921504 8 N 5.649326 6.218620 2.980162 2.945878 2.502912 9 N 2.566544 5.584960 5.341374 4.209855 5.164886 10 N 9.357858 11.604425 12.253982 11.762827 12.730160 11 C 6.846353 6.566676 4.474471 4.010245 3.149164 12 C 6.916841 6.822407 3.007254 4.245026 3.750440 13 C 4.691657 6.152108 2.793102 2.416591 2.487032 14 C 3.363032 4.918878 2.994746 1.376983 1.906826 15 C 3.710858 3.695758 2.425497 2.487007 2.939586 16 C 3.594719 2.338236 3.601593 2.814481 3.168211 17 C 4.682526 1.341278 3.989130 4.144472 4.399881 18 C 5.585226 2.406954 3.564017 5.056085 5.351209 19 C 5.789474 3.576360 2.343421 4.862340 5.128881 20 C 5.117105 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859097 3.272683 2.401443 3.208893 22 C 1.742937 4.996772 4.688726 2.912801 3.870841 23 C 1.715099 5.974742 7.074625 4.522553 5.441050 24 C 2.543793 6.103440 6.661279 4.951509 5.917027 25 C 3.990563 7.097410 7.702965 6.407599 7.375248 26 C 4.708875 8.058474 9.048199 7.373603 8.331924 27 C 6.083945 9.112411 10.084700 8.707707 9.671472 28 C 6.769448 9.318037 9.958159 9.179399 10.147342 29 C 6.299595 8.510630 8.758891 8.431548 9.386542 30 C 4.982653 7.372934 7.549934 7.046594 8.000632 31 C 8.200850 10.565147 11.211899 10.607807 11.575436 32 H 7.357630 6.845323 5.439156 4.589616 3.644750 33 H 7.422597 7.292298 2.747359 4.936502 4.594802 34 H 3.026732 2.593132 4.475465 2.434419 2.787918 35 H 6.189539 2.682103 4.492988 6.019791 6.367416 36 H 3.735862 5.601360 3.072211 3.328582 4.060265 37 H 2.447283 6.568853 8.109417 5.294503 6.158276 38 H 4.436490 8.158463 9.397660 7.228475 8.158799 39 H 6.782577 9.923871 11.104980 9.500528 10.454103 40 H 7.123271 8.923065 8.888340 9.048140 9.982958 41 H 4.915908 6.878516 6.613217 6.597477 7.520607 42 H 5.280931 6.500694 2.262605 3.352369 3.521168 43 H 4.705707 6.982304 3.837329 2.602947 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625573 6.152781 0.000000 10 N 15.692317 14.241990 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423181 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906816 12.360021 14 C 4.482833 2.875962 2.439846 3.780510 11.382388 15 C 4.939949 3.754926 3.294227 3.592541 10.950840 16 C 5.567017 4.248858 4.218093 4.001577 11.076243 17 C 6.188397 5.228545 5.172240 4.759731 11.240825 18 C 6.480347 5.909391 5.551304 4.993148 11.045226 19 C 5.720217 5.397866 4.773870 4.965350 11.291242 20 C 4.790566 4.292760 3.550327 4.489883 11.404046 21 C 5.789281 4.341407 3.766943 2.407524 9.951614 22 C 7.091383 5.398178 5.049643 1.301142 8.877149 23 C 9.195594 7.255105 7.183476 2.306171 7.770791 24 C 9.307867 7.569486 7.258467 1.376669 6.866863 25 C 10.636323 8.983055 8.586951 2.458409 5.391225 26 C 11.812578 10.040205 9.744180 3.736385 4.832167 27 C 13.047327 11.342777 10.980901 4.875605 3.509407 28 C 13.224815 11.694980 11.193751 5.074081 2.595322 29 C 12.193001 10.809209 10.209112 4.227287 3.511381 30 C 10.865995 9.435920 8.869643 2.843748 4.834318 31 C 14.584244 13.101579 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177887 33 H 2.148646 3.228254 2.129892 7.348120 14.530760 34 H 5.852572 4.211135 4.460630 4.124688 11.207330 35 H 7.527454 6.992475 6.631736 5.388776 10.715854 36 H 6.043900 4.889513 4.045174 2.564766 9.716901 37 H 10.054822 8.032603 8.076623 3.348709 7.733644 38 H 11.852772 9.950864 9.786030 4.090296 5.633830 39 H 13.956598 12.179338 11.879779 5.838750 3.489606 40 H 12.511706 11.286172 10.589256 4.860614 3.493034 41 H 10.090117 8.811857 8.149818 2.474762 5.651827 42 H 3.932298 3.306859 2.067297 4.960688 12.152934 43 H 4.154910 2.790454 2.084614 5.115231 12.454169 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615601 1.517734 0.000000 15 C 4.680084 4.131129 2.687285 1.565048 0.000000 16 C 5.075409 5.052017 3.896611 2.591105 1.482718 17 C 5.831833 5.769959 4.997892 3.828725 2.454723 18 C 6.420100 5.923805 5.313465 4.369764 2.813792 19 C 5.880963 5.002156 4.510771 3.882126 2.425414 20 C 4.915473 3.924097 3.181872 2.683271 1.472572 21 C 5.488508 4.801296 2.599130 1.471724 1.581687 22 C 6.617468 6.182502 3.884517 2.622742 2.681126 23 C 8.507603 8.410282 6.087727 4.796095 4.887173 24 C 8.803026 8.386427 6.042515 4.837522 4.723838 25 C 10.203480 9.658064 7.322813 6.191119 5.953946 26 C 11.288793 10.873979 8.488820 7.335704 7.193047 27 C 12.581052 12.067138 9.696167 8.585987 8.361266 28 C 12.892432 12.178962 9.888095 8.853128 8.484789 29 C 11.961966 11.113200 8.913060 7.937713 7.470590 30 C 10.597486 9.809871 7.586688 6.568778 6.139906 31 C 14.289502 13.516058 11.248606 10.248158 9.840683 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878651 4.062499 4.430568 34 H 5.123579 5.452562 4.160395 2.760436 2.221624 35 H 7.487819 6.976955 6.342145 5.359614 3.797977 36 H 5.964515 4.904574 2.758844 2.181698 2.211476 37 H 9.279815 9.333728 7.032223 5.737958 5.863564 38 H 11.218095 10.984334 8.576803 7.390355 7.387639 39 H 13.432853 13.002719 10.603251 9.479054 9.310636 40 H 12.389230 11.395551 9.305751 8.417698 7.852777 41 H 9.921506 9.004403 6.888196 5.944418 5.410470 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901876 3.177164 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725787 4.038868 3.620605 2.644913 22 C 3.104052 4.127096 4.621805 4.560527 3.864021 23 C 4.749549 5.578018 6.285453 6.595025 6.128449 24 C 4.827601 5.531166 5.927142 6.117615 5.736726 25 C 6.067513 6.585290 6.785107 7.002154 6.782372 26 C 7.181436 7.699274 8.009282 8.322414 8.108971 27 C 8.371877 8.778097 8.951647 9.268384 9.156033 28 C 8.607238 8.896177 8.841000 9.080228 9.073070 29 C 7.711364 7.960681 7.756648 7.893806 7.915840 30 C 6.402082 6.755956 6.652825 6.765488 6.683999 31 C 9.965073 10.178095 10.037124 10.280993 10.346861 32 H 5.610217 6.297485 7.014734 6.626629 5.763075 33 H 5.521735 6.145563 6.050694 4.955842 3.930079 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378063 4.351433 3.677937 2.713045 37 H 5.576282 6.349185 7.144595 7.560272 7.137610 38 H 7.277436 7.885912 8.378621 8.743435 8.450248 39 H 9.256103 9.672043 9.917010 10.283975 10.163934 40 H 8.173642 8.321100 7.930453 7.993012 8.107829 41 H 5.810661 6.126922 5.869551 5.857313 5.793971 42 H 4.299662 5.241499 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486390 5.518874 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315476 7.332219 9.050941 9.467976 10.897940 33 H 5.015767 6.466244 8.799938 8.613848 9.790047 34 H 2.970564 3.095078 4.331088 4.712663 6.045167 35 H 4.853007 5.237626 6.648638 6.199307 6.863499 36 H 1.085218 2.126522 4.476677 3.905417 4.939803 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288661 4.841488 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216838 7.364737 43 H 3.071434 4.103666 6.084771 6.131401 7.412083 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243892 13.624957 12.745103 11.370408 33 H 11.060666 12.184845 12.180489 11.044727 9.796938 34 H 7.015292 8.278813 8.687486 7.934691 6.606591 35 H 8.041203 8.861475 8.658008 7.583653 6.612672 36 H 6.244987 7.312069 7.310674 6.236734 4.949914 37 H 2.926042 4.256370 5.285696 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609183 9.727383 9.769093 8.696824 7.431331 43 H 8.483134 9.704606 9.981012 9.093762 7.780774 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076684 5.522968 6.069708 0.000000 35 H 9.764621 8.052941 7.048923 4.189956 0.000000 36 H 8.628139 6.888606 4.887036 3.979837 5.095561 37 H 6.626180 9.743988 9.777936 5.031102 7.448044 38 H 4.584320 11.783614 11.265993 6.951082 8.482706 39 H 2.673877 14.058046 13.157548 9.082757 9.814477 40 H 2.675496 13.214877 11.231993 8.519222 7.681261 41 H 4.599063 10.739670 8.923919 6.167822 5.861507 42 H 11.075967 5.193386 2.573586 4.777062 6.232661 43 H 11.342353 4.808172 3.534768 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585518 2.283895 0.000000 39 H 8.303474 4.712070 2.456256 0.000000 40 H 6.566182 6.320948 4.954723 4.299458 0.000000 41 H 4.166702 4.772116 4.293533 4.954555 2.478841 42 H 2.497737 7.499048 8.825680 10.684849 8.972527 43 H 3.210384 6.966711 8.492588 10.558894 9.547273 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241885 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920673436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579721384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000025 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2287 1522. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001116 -0.000000228 0.000000020 2 9 -0.000000321 -0.000001794 -0.000000032 3 9 -0.000001044 0.000000856 -0.000000071 4 8 0.000001002 0.000000468 0.000000054 5 1 0.000001090 0.000000477 0.000000053 6 7 -0.000000047 0.000001469 -0.000000067 7 7 0.000000935 0.000000932 0.000000013 8 7 0.000000213 0.000001387 0.000000046 9 7 0.000000171 -0.000000066 0.000000150 10 7 -0.000000785 -0.000001147 -0.000000047 11 6 0.000000670 0.000001040 0.000000015 12 6 -0.000000293 0.000001588 -0.000000057 13 6 0.000000159 0.000001352 -0.000000014 14 6 0.000000350 0.000000703 -0.000000023 15 6 -0.000000335 -0.000000077 0.000000027 16 6 0.000000028 -0.000000608 0.000000042 17 6 -0.000000300 -0.000001155 0.000000019 18 6 -0.000001307 -0.000000948 -0.000000069 19 6 -0.000001483 -0.000000285 -0.000000074 20 6 -0.000000890 0.000000059 0.000000018 21 6 -0.000000065 0.000000490 -0.000000128 22 6 0.000000348 0.000000086 0.000000008 23 6 0.000001024 -0.000000509 0.000000041 24 6 0.000000505 -0.000000303 0.000000058 25 6 0.000000164 -0.000000544 0.000000021 26 6 0.000000641 -0.000000761 -0.000000020 27 6 0.000000340 -0.000001097 0.000000011 28 6 -0.000000299 -0.000000854 -0.000000101 29 6 -0.000000692 -0.000000473 -0.000000172 30 6 -0.000000537 -0.000000463 -0.000000048 31 6 -0.000000746 -0.000000845 0.000000230 32 1 0.000001014 0.000000864 0.000000066 33 1 -0.000000734 0.000001851 -0.000000062 34 1 0.000000551 -0.000000673 0.000000035 35 1 -0.000001479 -0.000001443 -0.000000095 36 1 -0.000000391 0.000000802 -0.000000018 37 1 0.000001493 -0.000000784 0.000000095 38 1 0.000001162 -0.000000805 0.000000094 39 1 0.000000686 -0.000001111 0.000000098 40 1 -0.000001315 -0.000000487 -0.000000041 41 1 -0.000000855 -0.000000229 -0.000000032 42 1 -0.000000330 0.000001545 -0.000000047 43 1 0.000000586 0.000001722 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000088 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= 7.73D-12 DEPred=-6.13D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00103 0.00212 0.00605 0.01060 0.01170 Eigenvalues --- 0.01322 0.01533 0.01555 0.01660 0.01813 Eigenvalues --- 0.01858 0.01908 0.01937 0.02054 0.02101 Eigenvalues --- 0.02120 0.02156 0.02160 0.02192 0.02197 Eigenvalues --- 0.02213 0.02219 0.02239 0.02354 0.02420 Eigenvalues --- 0.02446 0.02515 0.02525 0.02603 0.02750 Eigenvalues --- 0.03054 0.03442 0.04308 0.04466 0.05178 Eigenvalues --- 0.05507 0.05788 0.06301 0.06679 0.07307 Eigenvalues --- 0.08137 0.08976 0.09234 0.10411 0.12189 Eigenvalues --- 0.12918 0.14805 0.15831 0.15876 0.15993 Eigenvalues --- 0.16001 0.16005 0.16012 0.16061 0.16128 Eigenvalues --- 0.16706 0.17564 0.18338 0.20153 0.20709 Eigenvalues --- 0.21984 0.22491 0.22774 0.22916 0.23854 Eigenvalues --- 0.23920 0.24345 0.24638 0.24909 0.25007 Eigenvalues --- 0.25026 0.25269 0.25900 0.26033 0.27797 Eigenvalues --- 0.29134 0.30016 0.30899 0.31187 0.32672 Eigenvalues --- 0.33207 0.33783 0.34406 0.34845 0.34986 Eigenvalues --- 0.35075 0.35091 0.35257 0.35318 0.35399 Eigenvalues --- 0.35421 0.35483 0.35612 0.35704 0.35805 Eigenvalues --- 0.36034 0.36292 0.37135 0.40299 0.41675 Eigenvalues --- 0.42114 0.42554 0.44622 0.45826 0.46552 Eigenvalues --- 0.46706 0.47631 0.48188 0.49107 0.50299 Eigenvalues --- 0.50451 0.51332 0.52054 0.52516 0.53074 Eigenvalues --- 0.54216 0.56329 0.56851 0.58011 0.61303 Eigenvalues --- 0.64720 0.67182 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.78480908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20591 0.79409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98896 0.00000 0.00000 -0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 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0.08923 D54 3.10437 0.00000 0.00000 -0.00000 0.00000 3.10437 D55 -2.48432 -0.00000 -0.00000 0.00000 -0.00000 -2.48432 D56 0.53082 -0.00000 -0.00000 0.00000 -0.00000 0.53082 D57 1.25487 -0.00000 -0.00000 0.00000 -0.00000 1.25487 D58 -2.01318 -0.00000 -0.00000 -0.00000 -0.00000 -2.01318 D59 -0.21482 -0.00000 -0.00000 0.00000 -0.00000 -0.21482 D60 -2.55933 -0.00000 -0.00000 -0.00000 -0.00000 -2.55933 D61 2.28504 -0.00000 -0.00000 0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 -0.00000 0.00000 -0.00000 -0.05947 D63 3.13489 -0.00000 -0.00000 -0.00000 -0.00000 3.13489 D64 -0.20087 -0.00000 -0.00000 -0.00000 -0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 -0.00000 0.00000 2.92347 D67 -2.82826 0.00000 0.00000 -0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 -0.00000 0.00000 0.50638 D69 0.50363 -0.00000 -0.00000 -0.00000 -0.00000 0.50363 D70 -2.44492 -0.00000 -0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 -0.00000 0.00000 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-3.13182 D90 0.02278 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 0.00000 0.00000 -0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.309918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678195 5.265777 7.283569 2 9 0 -1.111020 8.029997 3.892801 3 9 0 3.897580 9.709774 3.962296 4 8 0 3.114825 5.645535 4.846764 5 1 0 3.305232 5.419891 3.914584 6 7 0 5.271683 7.433086 0.934570 7 7 0 4.407527 6.016289 2.458071 8 7 0 4.979574 7.079156 3.073171 9 7 0 2.051285 7.512392 8.467068 10 7 0 -0.486795 9.388470 15.400572 11 6 0 4.606365 6.279133 1.178534 12 6 0 5.483529 7.910209 2.148487 13 6 0 4.950068 7.183760 4.521709 14 6 0 3.545550 6.938748 5.042107 15 6 0 2.435119 8.036276 4.933711 16 6 0 1.072690 7.564827 4.587335 17 6 0 0.123242 8.443633 4.216111 18 6 0 0.363698 9.863855 4.398366 19 6 0 1.651378 10.255465 4.347552 20 6 0 2.672406 9.404199 4.442845 21 6 0 3.087084 7.561461 6.294309 22 6 0 2.307766 6.889515 7.353869 23 6 0 1.028153 5.482495 8.855842 24 6 0 1.325799 6.727925 9.335111 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400827 6.470001 11.652972 27 6 0 0.030672 7.006965 12.875378 28 6 0 0.199834 8.375822 13.111733 29 6 0 0.742324 9.196080 12.116968 30 6 0 1.107121 8.648731 10.896923 31 6 0 -0.179938 8.936385 14.377787 32 1 0 4.258738 5.613533 0.402104 33 1 0 5.981522 8.834245 2.400709 34 1 0 0.846888 6.508614 4.651962 35 1 0 -0.458170 10.489136 4.741384 36 1 0 3.722797 8.338676 6.706015 37 1 0 0.461518 4.693805 9.328499 38 1 0 0.278751 5.404586 11.491268 39 1 0 -0.383106 6.371486 13.650028 40 1 0 0.874012 10.256032 12.302697 41 1 0 1.528127 9.277135 10.121287 42 1 0 5.324960 8.165708 4.797651 43 1 0 5.599280 6.415124 4.949508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854145 4.945045 4.232379 0.000000 5 H 3.744471 5.129952 4.330849 0.977819 0.000000 6 N 7.610531 7.060193 4.029714 4.811719 4.098825 7 N 5.594458 6.047134 4.020519 2.741240 1.921504 8 N 5.649327 6.218619 2.980169 2.945877 2.502910 9 N 2.566544 5.584980 5.341373 4.209855 5.164887 10 N 9.357858 11.604477 12.253984 11.762826 12.730161 11 C 6.846352 6.566678 4.474484 4.010243 3.149161 12 C 6.916839 6.822394 3.007253 4.245022 3.750435 13 C 4.691661 6.152107 2.793103 2.416591 2.487030 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939589 16 C 3.594711 2.338236 3.601593 2.814481 3.168215 17 C 4.682516 1.341278 3.989130 4.144472 4.399886 18 C 5.585216 2.406954 3.564017 5.056085 5.351214 19 C 5.789466 3.576360 2.343421 4.862340 5.128886 20 C 5.117099 4.062670 1.351057 3.806106 4.068690 21 C 2.869454 4.859098 3.272680 2.401442 3.208893 22 C 1.742937 4.996777 4.688724 2.912800 3.870841 23 C 1.715099 5.974747 7.074623 4.522553 5.441051 24 C 2.543793 6.103459 6.661278 4.951509 5.917028 25 C 3.990563 7.097440 7.702965 6.407599 7.375249 26 C 4.708875 8.058505 9.048199 7.373601 8.331923 27 C 6.083945 9.112449 10.084700 8.707705 9.671472 28 C 6.769448 9.318081 9.958160 9.179398 10.147343 29 C 6.299594 8.510673 8.758893 8.431548 9.386544 30 C 4.982653 7.372971 7.549935 7.046594 8.000635 31 C 8.200850 10.565196 11.211901 10.607806 11.575437 32 H 7.357629 6.845331 5.439172 4.589615 3.644748 33 H 7.422594 7.292276 2.747348 4.936497 4.594797 34 H 3.026726 2.593132 4.475465 2.434419 2.787920 35 H 6.189527 2.682103 4.492988 6.019790 6.367420 36 H 3.735864 5.601361 3.072207 3.328582 4.060266 37 H 2.447283 6.568855 8.109414 5.294504 6.158278 38 H 4.436490 8.158489 9.397659 7.228472 8.158797 39 H 6.782577 9.923910 11.104980 9.500525 10.454101 40 H 7.123271 8.923112 8.888343 9.048141 9.982961 41 H 4.915908 6.878552 6.613218 6.597478 7.520611 42 H 5.280936 6.500692 2.262603 3.352369 3.521167 43 H 4.705714 6.982304 3.837329 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152780 0.000000 10 N 15.692316 14.241992 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201599 14.609852 13 C 3.610147 2.432270 1.452609 4.906812 12.360012 14 C 4.482830 2.875966 2.439846 3.780510 11.382387 15 C 4.939945 3.754935 3.294228 3.592548 10.950853 16 C 5.567009 4.248867 4.218093 4.001591 11.076270 17 C 6.188389 5.228556 5.172240 4.759748 11.240864 18 C 6.480342 5.909405 5.551306 4.993163 11.045264 19 C 5.720216 5.397880 4.773874 4.965360 11.291267 20 C 4.790566 4.292774 3.550331 4.489888 11.404059 21 C 5.789279 4.341411 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195591 7.255108 7.183477 2.306171 7.770791 24 C 9.307864 7.569489 7.258466 1.376669 6.866863 25 C 10.636321 8.983057 8.586949 2.458409 5.391225 26 C 11.812574 10.040205 9.744176 3.736385 4.832167 27 C 13.047324 11.342777 10.980897 4.875605 3.509408 28 C 13.224814 11.694982 11.193747 5.074080 2.595322 29 C 12.193001 10.809213 10.209110 4.227287 3.511381 30 C 10.865995 9.435924 8.869642 2.843749 4.834318 31 C 14.584243 13.101581 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177894 33 H 2.148646 3.228254 2.129892 7.348113 14.530751 34 H 5.852561 4.211140 4.460627 4.124704 11.207359 35 H 7.527449 6.992488 6.631739 5.388793 10.715902 36 H 6.043900 4.889517 4.045175 2.564762 9.716895 37 H 10.054819 8.032605 8.076624 3.348709 7.733643 38 H 11.852766 9.950861 9.786025 4.090295 5.633830 39 H 13.956594 12.179337 11.879774 5.838750 3.489606 40 H 12.511708 11.286178 10.589255 4.860615 3.493034 41 H 10.090119 8.811864 8.149818 2.474763 5.651827 42 H 3.932298 3.306860 2.067297 4.960684 12.152924 43 H 4.154912 2.790449 2.084614 5.115222 12.454149 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680087 4.131123 2.687285 1.565048 0.000000 16 C 5.075411 5.052006 3.896611 2.591105 1.482717 17 C 5.831837 5.769947 4.997891 3.828725 2.454722 18 C 6.420108 5.923796 5.313466 4.369764 2.813792 19 C 5.880973 5.002149 4.510772 3.882127 2.425414 20 C 4.915482 3.924092 3.181873 2.683271 1.472572 21 C 5.488509 4.801293 2.599130 1.471724 1.581687 22 C 6.617468 6.182499 3.884517 2.622742 2.681127 23 C 8.507602 8.410279 6.087728 4.796096 4.887173 24 C 8.803027 8.386423 6.042512 4.837522 4.723843 25 C 10.203481 9.658060 7.322808 6.191119 5.953954 26 C 11.288792 10.873973 8.488814 7.335703 7.193054 27 C 12.581052 12.067133 9.696159 8.585985 8.361275 28 C 12.892434 12.178957 9.888087 8.853127 8.484800 29 C 11.961971 11.113196 8.913053 7.937713 7.470602 30 C 10.597490 9.809868 7.586682 6.568778 6.139917 31 C 14.289505 13.516052 11.248597 10.248157 9.840695 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062493 4.430556 34 H 5.123577 5.452550 4.160394 2.760436 2.221624 35 H 7.487827 6.976946 6.342146 5.359614 3.797977 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279814 9.333725 7.032225 5.737959 5.863563 38 H 11.218091 10.984327 8.576796 7.390353 7.387644 39 H 13.432852 13.002713 10.603243 9.479052 9.310645 40 H 12.389237 11.395548 9.305744 8.417698 7.852791 41 H 9.921512 9.004401 6.888191 5.944419 5.410482 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177169 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725788 4.038868 3.620604 2.644912 22 C 3.104057 4.127100 4.621807 4.560527 3.864020 23 C 4.749552 5.578020 6.285453 6.595024 6.128447 24 C 4.827613 5.531181 5.927154 6.117622 5.736729 25 C 6.067530 6.585314 6.785128 7.002167 6.782379 26 C 7.181453 7.699297 8.009303 8.322426 8.108977 27 C 8.371897 8.778126 8.951674 9.268401 9.156041 28 C 8.607262 8.896210 8.841033 9.080248 9.073080 29 C 7.711388 7.960716 7.756682 7.893827 7.915851 30 C 6.402104 6.755986 6.652853 6.765507 6.684009 31 C 9.965099 10.178133 10.037160 10.281017 10.346873 32 H 5.610223 6.297494 7.014747 6.626645 5.763088 33 H 5.521719 6.145543 6.050675 4.955826 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351433 3.677936 2.713043 37 H 5.576283 6.349185 7.144593 7.560269 7.137608 38 H 7.277450 7.885931 8.378638 8.743445 8.450252 39 H 9.256123 9.672072 9.917037 10.283992 10.163942 40 H 8.173669 8.321137 7.930490 7.993036 8.107842 41 H 5.810684 6.126951 5.869580 5.857332 5.793982 42 H 4.299661 5.241498 5.259016 4.250280 2.948862 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332220 9.050941 9.467978 10.897944 33 H 5.015762 6.466239 8.799933 8.613842 9.790040 34 H 2.970567 3.095085 4.331095 4.712678 6.045187 35 H 4.853008 5.237628 6.648637 6.199321 6.863524 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404962 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031205 2.675347 2.145878 42 H 2.759200 4.155283 6.490847 6.216836 7.364732 43 H 3.071434 4.103665 6.084772 6.131395 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624963 12.745111 11.370415 33 H 11.060659 12.184837 12.180480 11.044719 9.796931 34 H 7.015311 8.278836 8.687512 7.934717 6.606615 35 H 8.041229 8.861508 8.658048 7.583694 6.612706 36 H 6.244983 7.312064 7.310668 6.236728 4.949909 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727375 9.769085 8.696817 7.431325 43 H 8.483122 9.704591 9.980996 9.093747 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076711 5.522969 6.069692 0.000000 35 H 9.764666 8.052955 7.048904 4.189956 0.000000 36 H 8.628133 6.888609 4.887032 3.979839 5.095561 37 H 6.626179 9.743988 9.777932 5.031107 7.448041 38 H 4.584320 11.783612 11.265985 6.951098 8.482726 39 H 2.673877 14.058047 13.157539 9.082779 9.814510 40 H 2.675496 13.214888 11.231985 8.519250 7.681308 41 H 4.599063 10.739680 8.923912 6.167845 5.861542 42 H 11.075958 5.193386 2.573586 4.777061 6.232662 43 H 11.342335 4.808168 3.534775 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585514 2.283897 0.000000 39 H 8.303469 4.712071 2.456256 0.000000 40 H 6.566176 6.320947 4.954723 4.299458 0.000000 41 H 4.166697 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825675 10.684841 8.972519 43 H 3.210383 6.966714 8.492576 10.558878 9.547257 41 42 43 41 H 0.000000 42 H 6.632670 0.000000 43 H 7.177235 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914808060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573856153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000022 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1194 250. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000260 0.000000082 2 9 -0.000000207 -0.000001755 0.000000036 3 9 -0.000001126 0.000000806 -0.000000092 4 8 0.000001030 0.000000423 0.000000046 5 1 0.000001064 0.000000525 0.000000074 6 7 0.000000032 0.000001434 0.000000007 7 7 0.000000734 0.000001027 0.000000028 8 7 0.000000195 0.000001347 -0.000000017 9 7 0.000000066 0.000000009 0.000000022 10 7 -0.000000859 -0.000001109 -0.000000037 11 6 0.000000622 0.000001106 -0.000000002 12 6 -0.000000146 0.000001536 -0.000000087 13 6 0.000000236 0.000001369 0.000000002 14 6 0.000000303 0.000000496 -0.000000012 15 6 -0.000000157 0.000000172 0.000000103 16 6 -0.000000001 -0.000000667 0.000000006 17 6 -0.000000567 -0.000001164 -0.000000047 18 6 -0.000001159 -0.000000893 -0.000000060 19 6 -0.000001373 -0.000000471 -0.000000054 20 6 -0.000001005 0.000000265 -0.000000098 21 6 -0.000000046 0.000000513 -0.000000118 22 6 0.000000355 0.000000077 0.000000040 23 6 0.000001099 -0.000000545 0.000000076 24 6 0.000000459 -0.000000368 0.000000026 25 6 0.000000195 -0.000000523 0.000000016 26 6 0.000000621 -0.000000779 0.000000063 27 6 0.000000346 -0.000000963 0.000000034 28 6 -0.000000356 -0.000000829 -0.000000018 29 6 -0.000000769 -0.000000547 -0.000000070 30 6 -0.000000514 -0.000000410 -0.000000020 31 6 -0.000000625 -0.000000964 0.000000013 32 1 0.000000951 0.000000879 0.000000053 33 1 -0.000000683 0.000001817 -0.000000062 34 1 0.000000528 -0.000000756 0.000000054 35 1 -0.000001523 -0.000001431 -0.000000065 36 1 -0.000000387 0.000000788 -0.000000016 37 1 0.000001513 -0.000000784 0.000000096 38 1 0.000001172 -0.000000819 0.000000085 39 1 0.000000688 -0.000001101 0.000000060 40 1 -0.000001333 -0.000000501 -0.000000066 41 1 -0.000000846 -0.000000232 -0.000000041 42 1 -0.000000323 0.000001560 -0.000000047 43 1 0.000000588 0.000001719 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000021 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -3.09D-11 DEPred=-3.31D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00226 0.00500 0.01057 0.01137 Eigenvalues --- 0.01297 0.01534 0.01558 0.01679 0.01815 Eigenvalues --- 0.01858 0.01897 0.01943 0.02048 0.02100 Eigenvalues --- 0.02123 0.02155 0.02160 0.02191 0.02199 Eigenvalues --- 0.02214 0.02219 0.02240 0.02352 0.02414 Eigenvalues --- 0.02449 0.02515 0.02523 0.02597 0.02795 Eigenvalues --- 0.02957 0.03453 0.04200 0.04482 0.05159 Eigenvalues --- 0.05491 0.05721 0.06282 0.06602 0.07249 Eigenvalues --- 0.08077 0.08870 0.09210 0.10257 0.12169 Eigenvalues --- 0.13003 0.14204 0.15816 0.15882 0.15990 Eigenvalues --- 0.16000 0.16005 0.16011 0.16043 0.16118 Eigenvalues --- 0.16611 0.17487 0.18323 0.20069 0.20769 Eigenvalues --- 0.21998 0.22423 0.22773 0.22916 0.23858 Eigenvalues --- 0.23922 0.24363 0.24563 0.24815 0.24919 Eigenvalues --- 0.25001 0.25174 0.25641 0.25973 0.27845 Eigenvalues --- 0.29144 0.29976 0.30838 0.31034 0.32722 Eigenvalues --- 0.33159 0.33861 0.34379 0.34805 0.34973 Eigenvalues --- 0.35066 0.35076 0.35261 0.35314 0.35396 Eigenvalues --- 0.35422 0.35481 0.35607 0.35698 0.35809 Eigenvalues --- 0.36039 0.36289 0.37061 0.40061 0.41666 Eigenvalues --- 0.42099 0.42557 0.44731 0.45826 0.46525 Eigenvalues --- 0.46585 0.47514 0.48148 0.48890 0.50137 Eigenvalues --- 0.50425 0.51313 0.51727 0.52498 0.52848 Eigenvalues --- 0.54175 0.56284 0.56827 0.58003 0.61237 Eigenvalues --- 0.64686 0.67063 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.80624675D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85478 0.14522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.247313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678198 5.265775 7.283571 2 9 0 -1.111019 8.029997 3.892804 3 9 0 3.897581 9.709773 3.962296 4 8 0 3.114825 5.645534 4.846764 5 1 0 3.305230 5.419891 3.914583 6 7 0 5.271683 7.433088 0.934569 7 7 0 4.407523 6.016292 2.458068 8 7 0 4.979573 7.079156 3.073170 9 7 0 2.051286 7.512391 8.467069 10 7 0 -0.486799 9.388472 15.400569 11 6 0 4.606362 6.279136 1.178532 12 6 0 5.483531 7.910209 2.148487 13 6 0 4.950068 7.183758 4.521708 14 6 0 3.545550 6.938747 5.042107 15 6 0 2.435120 8.036275 4.933712 16 6 0 1.072691 7.564827 4.587337 17 6 0 0.123243 8.443633 4.216113 18 6 0 0.363699 9.863856 4.398367 19 6 0 1.651380 10.255465 4.347553 20 6 0 2.672407 9.404198 4.442846 21 6 0 3.087085 7.561459 6.294309 22 6 0 2.307768 6.889514 7.353869 23 6 0 1.028155 5.482494 8.855843 24 6 0 1.325800 6.727924 9.335112 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400829 6.470001 11.652972 27 6 0 0.030673 7.006966 12.875378 28 6 0 0.199832 8.375823 13.111732 29 6 0 0.742321 9.196081 12.116966 30 6 0 1.107119 8.648731 10.896922 31 6 0 -0.179941 8.936386 14.377785 32 1 0 4.258732 5.613538 0.402101 33 1 0 5.981526 8.834243 2.400710 34 1 0 0.846888 6.508614 4.651965 35 1 0 -0.458168 10.489137 4.741386 36 1 0 3.722800 8.338674 6.706016 37 1 0 0.461520 4.693804 9.328500 38 1 0 0.278755 5.404585 11.491270 39 1 0 -0.383104 6.371486 13.650029 40 1 0 0.874006 10.256033 12.302693 41 1 0 1.528123 9.277135 10.121285 42 1 0 5.324961 8.165706 4.797651 43 1 0 5.599280 6.415121 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854145 4.945045 4.232378 0.000000 5 H 3.744471 5.129950 4.330847 0.977819 0.000000 6 N 7.610532 7.060194 4.029712 4.811720 4.098827 7 N 5.594458 6.047131 4.020515 2.741240 1.921504 8 N 5.649328 6.218618 2.980167 2.945877 2.502911 9 N 2.566544 5.584979 5.341373 4.209855 5.164887 10 N 9.357858 11.604472 12.253984 11.762827 12.730161 11 C 6.846353 6.566676 4.474481 4.010244 3.149162 12 C 6.916840 6.822396 3.007253 4.245023 3.750437 13 C 4.691661 6.152107 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939589 16 C 3.594712 2.338236 3.601593 2.814481 3.168214 17 C 4.682517 1.341278 3.989130 4.144472 4.399884 18 C 5.585217 2.406954 3.564017 5.056085 5.351212 19 C 5.789467 3.576360 2.343421 4.862340 5.128884 20 C 5.117100 4.062670 1.351057 3.806105 4.068688 21 C 2.869454 4.859098 3.272681 2.401443 3.208893 22 C 1.742937 4.996777 4.688724 2.912801 3.870841 23 C 1.715099 5.974747 7.074623 4.522554 5.441051 24 C 2.543793 6.103458 6.661278 4.951509 5.917028 25 C 3.990563 7.097438 7.702965 6.407599 7.375249 26 C 4.708875 8.058504 9.048199 7.373602 8.331923 27 C 6.083945 9.112447 10.084700 8.707706 9.671472 28 C 6.769448 9.318076 9.958160 9.179399 10.147343 29 C 6.299594 8.510668 8.758892 8.431549 9.386544 30 C 4.982653 7.372966 7.549935 7.046594 8.000634 31 C 8.200850 10.565191 11.211901 10.607807 11.575437 32 H 7.357630 6.845328 5.439168 4.589615 3.644749 33 H 7.422595 7.292281 2.747350 4.936498 4.594798 34 H 3.026727 2.593132 4.475466 2.434419 2.787919 35 H 6.189529 2.682103 4.492988 6.019790 6.367419 36 H 3.735864 5.601361 3.072207 3.328582 4.060266 37 H 2.447283 6.568855 8.109415 5.294505 6.158278 38 H 4.436490 8.158489 9.397659 7.228473 8.158797 39 H 6.782577 9.923908 11.104980 9.500526 10.454102 40 H 7.123271 8.923104 8.888342 9.048141 9.982961 41 H 4.915908 6.878546 6.613218 6.597479 7.520611 42 H 5.280935 6.500693 2.262603 3.352369 3.521168 43 H 4.705714 6.982304 3.837329 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152780 0.000000 10 N 15.692317 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906813 12.360013 14 C 4.482831 2.875965 2.439846 3.780510 11.382387 15 C 4.939946 3.754933 3.294228 3.592547 10.950851 16 C 5.567010 4.248865 4.218093 4.001589 11.076267 17 C 6.188389 5.228553 5.172239 4.759747 11.240860 18 C 6.480342 5.909401 5.551305 4.993162 11.045261 19 C 5.720215 5.397876 4.773873 4.965359 11.291265 20 C 4.790565 4.292770 3.550330 4.489888 11.404058 21 C 5.789279 4.341410 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770791 24 C 9.307865 7.569489 7.258466 1.376669 6.866863 25 C 10.636321 8.983057 8.586950 2.458409 5.391225 26 C 11.812575 10.040205 9.744177 3.736385 4.832167 27 C 13.047324 11.342777 10.980897 4.875605 3.509408 28 C 13.224814 11.694981 11.193748 5.074080 2.595322 29 C 12.193001 10.809213 10.209110 4.227287 3.511381 30 C 10.865995 9.435923 8.869642 2.843749 4.834318 31 C 14.584243 13.101581 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177893 33 H 2.148646 3.228254 2.129892 7.348114 14.530752 34 H 5.852563 4.211138 4.460628 4.124701 11.207355 35 H 7.527449 6.992484 6.631738 5.388793 10.715898 36 H 6.043900 4.889516 4.045174 2.564763 9.716895 37 H 10.054820 8.032605 8.076625 3.348709 7.733644 38 H 11.852767 9.950862 9.786026 4.090295 5.633831 39 H 13.956594 12.179337 11.879775 5.838750 3.489606 40 H 12.511707 11.286177 10.589255 4.860615 3.493034 41 H 10.090118 8.811863 8.149818 2.474763 5.651827 42 H 3.932298 3.306860 2.067297 4.960685 12.152925 43 H 4.154912 2.790450 2.084614 5.115224 12.454152 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687285 1.565048 0.000000 16 C 5.075410 5.052009 3.896611 2.591105 1.482717 17 C 5.831835 5.769949 4.997891 3.828725 2.454723 18 C 6.420104 5.923797 5.313466 4.369764 2.813792 19 C 5.880970 5.002150 4.510772 3.882127 2.425414 20 C 4.915479 3.924093 3.181873 2.683271 1.472572 21 C 5.488509 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884517 2.622742 2.681127 23 C 8.507603 8.410280 6.087728 4.796096 4.887173 24 C 8.803027 8.386424 6.042513 4.837522 4.723843 25 C 10.203481 9.658061 7.322809 6.191119 5.953953 26 C 11.288793 10.873974 8.488814 7.335703 7.193053 27 C 12.581052 12.067133 9.696160 8.585986 8.361274 28 C 12.892434 12.178958 9.888088 8.853127 8.484799 29 C 11.961970 11.113196 8.913054 7.937713 7.470600 30 C 10.597489 9.809868 7.586683 6.568778 6.139915 31 C 14.289505 13.516053 11.248598 10.248157 9.840694 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878652 4.062494 4.430559 34 H 5.123577 5.452553 4.160394 2.760436 2.221624 35 H 7.487824 6.976947 6.342145 5.359614 3.797977 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279815 9.333726 7.032225 5.737959 5.863563 38 H 11.218092 10.984328 8.576796 7.390353 7.387643 39 H 13.432853 13.002713 10.603243 9.479052 9.310644 40 H 12.389235 11.395549 9.305745 8.417699 7.852788 41 H 9.921511 9.004402 6.888193 5.944419 5.410479 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038868 3.620605 2.644912 22 C 3.104056 4.127100 4.621807 4.560527 3.864021 23 C 4.749552 5.578021 6.285454 6.595024 6.128448 24 C 4.827612 5.531180 5.927154 6.117621 5.736729 25 C 6.067528 6.585312 6.785127 7.002166 6.782378 26 C 7.181452 7.699296 8.009303 8.322426 8.108977 27 C 8.371896 8.778124 8.951673 9.268400 9.156041 28 C 8.607259 8.896207 8.841030 9.080247 9.073079 29 C 7.711385 7.960711 7.756678 7.893825 7.915850 30 C 6.402101 6.755982 6.652850 6.765504 6.684007 31 C 9.965096 10.178129 10.037157 10.281015 10.346872 32 H 5.610221 6.297491 7.014743 6.626640 5.763084 33 H 5.521722 6.145547 6.050679 4.955829 3.930068 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677936 2.713043 37 H 5.576283 6.349186 7.144594 7.560270 7.137608 38 H 7.277450 7.885932 8.378639 8.743445 8.450252 39 H 9.256122 9.672071 9.917036 10.283991 10.163942 40 H 8.173664 8.321131 7.930485 7.993033 8.107840 41 H 5.810679 6.126946 5.869575 5.857329 5.793980 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332220 9.050942 9.467978 10.897943 33 H 5.015763 6.466240 8.799934 8.613843 9.790041 34 H 2.970566 3.095084 4.331094 4.712676 6.045184 35 H 4.853008 5.237629 6.648638 6.199321 6.863523 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216836 7.364732 43 H 3.071434 4.103665 6.084772 6.131396 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924724 13.243895 13.624962 12.745110 11.370414 33 H 11.060659 12.184837 12.180481 11.044720 9.796932 34 H 7.015309 8.278834 8.687509 7.934713 6.606611 35 H 8.041229 8.861507 8.658045 7.583689 6.612702 36 H 6.244983 7.312064 7.310669 6.236729 4.949910 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727375 9.769085 8.696818 7.431326 43 H 8.483123 9.704592 9.980998 9.093750 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076707 5.522969 6.069696 0.000000 35 H 9.764662 8.052950 7.048908 4.189956 0.000000 36 H 8.628133 6.888609 4.887033 3.979839 5.095562 37 H 6.626179 9.743989 9.777933 5.031106 7.448042 38 H 4.584320 11.783614 11.265986 6.951097 8.482727 39 H 2.673877 14.058048 13.157540 9.082777 9.814509 40 H 2.675496 13.214886 11.231987 8.519245 7.681301 41 H 4.599064 10.739678 8.923913 6.167840 5.861536 42 H 11.075958 5.193386 2.573586 4.777062 6.232662 43 H 11.342338 4.808169 3.534773 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585513 2.283897 0.000000 39 H 8.303469 4.712072 2.456256 0.000000 40 H 6.566178 6.320946 4.954723 4.299459 0.000000 41 H 4.166698 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825674 10.684841 8.972520 43 H 3.210384 6.966714 8.492577 10.558879 9.547261 41 42 43 41 H 0.000000 42 H 6.632671 0.000000 43 H 7.177238 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915298829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574346900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 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 0.000001174 -0.000000243 0.000000066 2 9 -0.000000166 -0.000001752 0.000000030 3 9 -0.000001110 0.000000798 -0.000000075 4 8 0.000001015 0.000000410 0.000000040 5 1 0.000001079 0.000000523 0.000000093 6 7 0.000000023 0.000001450 0.000000017 7 7 0.000000815 0.000000951 0.000000042 8 7 0.000000201 0.000001369 -0.000000016 9 7 0.000000094 0.000000010 0.000000037 10 7 -0.000000830 -0.000001126 -0.000000029 11 6 0.000000670 0.000001077 0.000000011 12 6 -0.000000251 0.000001590 -0.000000105 13 6 0.000000221 0.000001381 -0.000000020 14 6 0.000000298 0.000000492 -0.000000005 15 6 -0.000000140 0.000000200 0.000000088 16 6 -0.000000016 -0.000000675 0.000000001 17 6 -0.000000630 -0.000001161 -0.000000064 18 6 -0.000001116 -0.000000891 -0.000000049 19 6 -0.000001356 -0.000000510 -0.000000049 20 6 -0.000001061 0.000000316 -0.000000117 21 6 -0.000000031 0.000000497 -0.000000066 22 6 0.000000364 0.000000068 0.000000030 23 6 0.000001076 -0.000000525 0.000000064 24 6 0.000000470 -0.000000389 0.000000024 25 6 0.000000176 -0.000000522 0.000000016 26 6 0.000000613 -0.000000771 0.000000047 27 6 0.000000322 -0.000000969 0.000000028 28 6 -0.000000337 -0.000000848 -0.000000029 29 6 -0.000000730 -0.000000539 -0.000000069 30 6 -0.000000514 -0.000000418 -0.000000030 31 6 -0.000000658 -0.000000935 0.000000042 32 1 0.000000970 0.000000866 0.000000051 33 1 -0.000000710 0.000001829 -0.000000066 34 1 0.000000530 -0.000000776 0.000000040 35 1 -0.000001532 -0.000001425 -0.000000063 36 1 -0.000000389 0.000000794 -0.000000023 37 1 0.000001512 -0.000000782 0.000000097 38 1 0.000001158 -0.000000820 0.000000075 39 1 0.000000678 -0.000001097 0.000000059 40 1 -0.000001311 -0.000000502 -0.000000053 41 1 -0.000000831 -0.000000234 -0.000000035 42 1 -0.000000324 0.000001573 -0.000000042 43 1 0.000000583 0.000001716 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000041 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 7.28D-12 DEPred=-1.25D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 9.64D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00201 0.00564 0.01051 0.01168 Eigenvalues --- 0.01307 0.01536 0.01552 0.01665 0.01814 Eigenvalues --- 0.01860 0.01912 0.01942 0.02053 0.02100 Eigenvalues --- 0.02124 0.02156 0.02161 0.02192 0.02198 Eigenvalues --- 0.02213 0.02219 0.02240 0.02354 0.02428 Eigenvalues --- 0.02437 0.02515 0.02524 0.02601 0.02777 Eigenvalues --- 0.02944 0.03449 0.04267 0.04492 0.05191 Eigenvalues --- 0.05503 0.05776 0.06285 0.06668 0.07264 Eigenvalues --- 0.08118 0.08933 0.09230 0.10355 0.12210 Eigenvalues --- 0.12934 0.14697 0.15809 0.15860 0.15990 Eigenvalues --- 0.16000 0.16005 0.16013 0.16063 0.16119 Eigenvalues --- 0.16672 0.17507 0.18362 0.20177 0.20776 Eigenvalues --- 0.21977 0.22446 0.22788 0.22891 0.23839 Eigenvalues --- 0.23918 0.24353 0.24560 0.24910 0.24979 Eigenvalues --- 0.25013 0.25275 0.25924 0.26038 0.27800 Eigenvalues --- 0.29166 0.29984 0.30635 0.31184 0.32776 Eigenvalues --- 0.32992 0.33612 0.34398 0.34777 0.34972 Eigenvalues --- 0.35069 0.35083 0.35260 0.35314 0.35395 Eigenvalues --- 0.35422 0.35480 0.35611 0.35710 0.35810 Eigenvalues --- 0.36044 0.36292 0.37014 0.40229 0.41739 Eigenvalues --- 0.42113 0.42552 0.44016 0.45829 0.46512 Eigenvalues --- 0.46655 0.47617 0.48172 0.48915 0.50196 Eigenvalues --- 0.50434 0.51299 0.52059 0.52512 0.52961 Eigenvalues --- 0.54189 0.56316 0.56840 0.57985 0.61206 Eigenvalues --- 0.64692 0.67059 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.07080913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57096167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 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3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000047 0.000004 NO Predicted change in Energy=-2.110708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678114 5.265812 7.283539 2 9 0 -1.111022 8.029972 3.892726 3 9 0 3.897562 9.709787 3.962292 4 8 0 3.114826 5.645543 4.846771 5 1 0 3.305257 5.419887 3.914599 6 7 0 5.271710 7.433072 0.934592 7 7 0 4.407586 6.016265 2.458101 8 7 0 4.979591 7.079158 3.073194 9 7 0 2.051268 7.512401 8.467068 10 7 0 -0.486699 9.388436 15.400624 11 6 0 4.606429 6.279100 1.178563 12 6 0 5.483528 7.910217 2.148505 13 6 0 4.950063 7.183779 4.521730 14 6 0 3.545538 6.938761 5.042110 15 6 0 2.435101 8.036278 4.933689 16 6 0 1.072681 7.564818 4.587292 17 6 0 0.123231 8.443618 4.216055 18 6 0 0.363673 9.863842 4.398316 19 6 0 1.651351 10.255461 4.347520 20 6 0 2.672384 9.404202 4.442825 21 6 0 3.087049 7.561477 6.294301 22 6 0 2.307726 6.889533 7.353858 23 6 0 1.028085 5.482526 8.855818 24 6 0 1.325768 6.727939 9.335104 25 6 0 0.937902 7.282071 10.646779 26 6 0 0.400817 6.470002 11.652971 27 6 0 0.030687 7.006957 12.875389 28 6 0 0.199879 8.375807 13.111761 29 6 0 0.742373 9.196069 12.117002 30 6 0 1.107144 8.648729 10.896944 31 6 0 -0.179865 8.936360 14.377828 32 1 0 4.258832 5.613479 0.402138 33 1 0 5.981487 8.834272 2.400721 34 1 0 0.846887 6.508602 4.651911 35 1 0 -0.458203 10.489116 4.741326 36 1 0 3.722750 8.338702 6.706011 37 1 0 0.461432 4.693843 9.328467 38 1 0 0.278719 5.404591 11.491255 39 1 0 -0.383095 6.371475 13.650036 40 1 0 0.874085 10.256015 12.302743 41 1 0 1.528153 9.277135 10.121311 42 1 0 5.324940 8.165734 4.797667 43 1 0 5.599276 6.415154 4.949548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188205 0.000000 3 F 5.975412 5.283231 0.000000 4 O 2.854151 4.945048 4.232382 0.000000 5 H 3.744475 5.129965 4.330859 0.977818 0.000000 6 N 7.610525 7.060179 4.029725 4.811711 4.098817 7 N 5.594466 6.047165 4.020549 2.741242 1.921506 8 N 5.649335 6.218621 2.980182 2.945875 2.502906 9 N 2.566544 5.585030 5.341377 4.209853 5.164888 10 N 9.357858 11.604607 12.253997 11.762824 12.730164 11 C 6.846350 6.566695 4.474511 4.010240 3.149157 12 C 6.916837 6.822371 3.007251 4.245014 3.750427 13 C 4.691677 6.152108 2.793106 2.416592 2.487028 14 C 3.363040 4.918880 2.994747 1.376984 1.906828 15 C 3.710836 3.695758 2.425497 2.487005 2.939595 16 C 3.594681 2.338236 3.601592 2.814481 3.168223 17 C 4.682474 1.341278 3.989129 4.144474 4.399899 18 C 5.585172 2.406954 3.564017 5.056085 5.351227 19 C 5.789432 3.576360 2.343421 4.862341 5.128899 20 C 5.117080 4.062670 1.351057 3.806107 4.068700 21 C 2.869455 4.859100 3.272679 2.401441 3.208895 22 C 1.742937 4.996786 4.688723 2.912800 3.870843 23 C 1.715099 5.974742 7.074619 4.522557 5.441055 24 C 2.543793 6.103500 6.661279 4.951509 5.917030 25 C 3.990563 7.097511 7.702970 6.407598 7.375251 26 C 4.708874 8.058571 9.048203 7.373597 8.331921 27 C 6.083945 9.112535 10.084707 8.707701 9.671471 28 C 6.769448 9.318190 9.958170 9.179396 10.147345 29 C 6.299594 8.510791 8.758905 8.431549 9.386550 30 C 4.982653 7.373072 7.549945 7.046595 8.000641 31 C 8.200850 10.565318 11.211913 10.607804 11.575440 32 H 7.357626 6.845362 5.439205 4.589613 3.644746 33 H 7.422590 7.292233 2.747321 4.936487 4.594787 34 H 3.026704 2.593132 4.475463 2.434418 2.787922 35 H 6.189475 2.682104 4.492988 6.019789 6.367432 36 H 3.735871 5.601360 3.072202 3.328581 4.060266 37 H 2.447283 6.568839 8.109409 5.294509 6.158283 38 H 4.436489 8.158532 9.397660 7.228466 8.158791 39 H 6.782577 9.923990 11.104986 9.500520 10.454098 40 H 7.123271 8.923245 8.888358 9.048143 9.982970 41 H 4.915908 6.878658 6.613230 6.597482 7.520621 42 H 5.280952 6.500689 2.262600 3.352370 3.521166 43 H 4.705743 6.982307 3.837331 2.602952 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625582 6.152775 0.000000 10 N 15.692317 14.241996 13.681323 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821264 15.423195 12 C 1.321408 2.200126 1.341515 7.201590 14.609839 13 C 3.610147 2.432270 1.452609 4.906801 12.359984 14 C 4.482825 2.875974 2.439846 3.780508 11.382384 15 C 4.939938 3.754955 3.294230 3.592568 10.950889 16 C 5.566994 4.248889 4.218092 4.001630 11.076344 17 C 6.188380 5.228588 5.172244 4.759790 11.240964 18 C 6.480344 5.909442 5.551316 4.993194 11.045357 19 C 5.720224 5.397918 4.773886 4.965379 11.291328 20 C 4.790569 4.292805 3.550341 4.489903 11.404096 21 C 5.789276 4.341420 3.766945 2.407523 9.951611 22 C 7.091376 5.398189 5.049643 1.301142 8.877149 23 C 9.195587 7.255115 7.183479 2.306171 7.770791 24 C 9.307861 7.569495 7.258463 1.376669 6.866863 25 C 10.636318 8.983062 8.586943 2.458409 5.391225 26 C 11.812568 10.040205 9.744168 3.736384 4.832168 27 C 13.047319 11.342778 10.980887 4.875604 3.509408 28 C 13.224813 11.694986 11.193738 5.074080 2.595323 29 C 12.193003 10.809223 10.209102 4.227287 3.511381 30 C 10.865997 9.435934 8.869636 2.843749 4.834318 31 C 14.584243 13.101586 12.564391 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574517 16.177916 33 H 2.148646 3.228254 2.129892 7.348097 14.530726 34 H 5.852535 4.211149 4.460619 4.124751 11.207441 35 H 7.527452 6.992526 6.631748 5.388825 10.716013 36 H 6.043900 4.889525 4.045177 2.564751 9.716876 37 H 10.054814 8.032612 8.076628 3.348709 7.733644 38 H 11.852756 9.950857 9.786016 4.090293 5.633831 39 H 13.956587 12.179335 11.879763 5.838749 3.489606 40 H 12.511714 11.286190 10.589248 4.860615 3.493034 41 H 10.090124 8.811878 8.149814 2.474764 5.651828 42 H 3.932299 3.306860 2.067297 4.960673 12.152894 43 H 4.154916 2.790438 2.084613 5.115199 12.454095 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060497 3.615588 1.517734 0.000000 15 C 4.680097 4.131107 2.687285 1.565047 0.000000 16 C 5.075419 5.051985 3.896611 2.591106 1.482718 17 C 5.831857 5.769927 4.997893 3.828727 2.454723 18 C 6.420137 5.923783 5.313467 4.369764 2.813792 19 C 5.881005 5.002141 4.510773 3.882126 2.425414 20 C 4.915506 3.924083 3.181874 2.683271 1.472572 21 C 5.488514 4.801287 2.599131 1.471724 1.581688 22 C 6.617471 6.182492 3.884516 2.622743 2.681131 23 C 8.507604 8.410274 6.087733 4.796099 4.887171 24 C 8.803031 8.386414 6.042505 4.837522 4.723857 25 C 10.203487 9.658050 7.322794 6.191118 5.953975 26 C 11.288792 10.873962 8.488799 7.335700 7.193072 27 C 12.581054 12.067120 9.696140 8.585982 8.361298 28 C 12.892443 12.178945 9.888064 8.853124 8.484831 29 C 11.961984 11.113185 8.913030 7.937711 7.470637 30 C 10.597502 9.809858 7.586663 6.568777 6.139949 31 C 14.289515 13.516040 11.248572 10.248154 9.840730 32 H 1.080144 3.134436 4.462587 4.877961 5.452606 33 H 3.148549 1.079562 2.878653 4.062480 4.430528 34 H 5.123570 5.452523 4.160392 2.760437 2.221624 35 H 7.487858 6.976934 6.342146 5.359612 3.797977 36 H 5.964523 4.904569 2.758845 2.181698 2.211476 37 H 9.279815 9.333722 7.032233 5.737963 5.863558 38 H 11.218085 10.984314 8.576784 7.390348 7.387653 39 H 13.432851 13.002699 10.603224 9.479048 9.310665 40 H 12.389254 11.395538 9.305718 8.417697 7.852831 41 H 9.921529 9.004393 6.888172 5.944420 5.410518 42 H 4.144100 2.666177 1.086697 2.175198 2.895934 43 H 3.901869 3.177177 1.093293 2.121455 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640373 3.725788 4.038863 3.620598 2.644909 22 C 3.104067 4.127106 4.621804 4.560522 3.864019 23 C 4.749553 5.578013 6.285435 6.595008 6.128440 24 C 4.827643 5.531212 5.927173 6.117631 5.736736 25 C 6.067577 6.585369 6.785172 7.002194 6.782396 26 C 7.181494 7.699346 8.009341 8.322449 8.108992 27 C 8.371948 8.778190 8.951728 9.268435 9.156062 28 C 8.607326 8.896294 8.841108 9.080297 9.073110 29 C 7.711460 7.960809 7.756767 7.893883 7.915885 30 C 6.402169 6.756066 6.652925 6.765553 6.684038 31 C 9.965170 10.178226 10.037246 10.281073 10.346907 32 H 5.610241 6.297527 7.014791 6.626689 5.763121 33 H 5.521683 6.145503 6.050639 4.955792 3.930034 34 H 1.082012 2.111381 3.399329 3.844316 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480048 4.378061 4.351425 3.677926 2.713037 37 H 5.576277 6.349168 7.144566 7.560247 7.137596 38 H 7.277476 7.885961 8.378658 8.743455 8.450259 39 H 9.256170 9.672131 9.917086 10.284022 10.163961 40 H 8.173749 8.321243 7.930592 7.993104 8.107883 41 H 5.810754 6.127039 5.869660 5.857386 5.794015 42 H 4.299659 5.241495 5.259013 4.250276 2.948859 43 H 4.684338 5.885554 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721725 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448265 6.309159 5.212490 4.271561 2.795903 29 C 6.486388 5.518874 4.950490 3.764434 2.421399 30 C 5.127032 4.133960 3.767929 2.485271 1.399635 31 C 8.826462 7.727469 6.624252 5.707286 4.231643 32 H 6.315486 7.332226 9.050944 9.467987 10.897956 33 H 5.015749 6.466227 8.799925 8.613827 9.790022 34 H 2.970576 3.095105 4.331109 4.712720 6.045244 35 H 4.853001 5.237622 6.648612 6.199338 6.863572 36 H 1.085218 2.126520 4.476677 3.905407 4.939787 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288656 4.841485 2.741012 2.737982 2.161618 39 H 8.219783 6.866641 5.076040 4.654666 3.404963 40 H 6.946878 6.154672 5.889924 4.632301 3.404502 41 H 4.474332 3.737268 4.031204 2.675347 2.145878 42 H 2.759202 4.155283 6.490852 6.216829 7.364718 43 H 3.071433 4.103662 6.084779 6.131379 7.412043 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924729 13.243904 13.624980 12.745135 11.370437 33 H 11.060641 12.184817 12.180458 11.044696 9.796910 34 H 7.015363 8.278897 8.687585 7.934795 6.606687 35 H 8.041271 8.861570 8.658137 7.583795 6.612789 36 H 6.244973 7.312051 7.310652 6.236709 4.949891 37 H 2.926044 4.256371 5.285696 5.303290 4.303276 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727357 9.769061 8.696790 7.431303 43 H 8.483093 9.704554 9.980951 9.093700 7.780721 31 32 33 34 35 31 C 0.000000 32 H 15.035408 0.000000 33 H 13.469364 4.163579 0.000000 34 H 10.076790 5.522969 6.069655 0.000000 35 H 9.764768 8.053001 7.048869 4.189957 0.000000 36 H 8.628115 6.888617 4.887024 3.979847 5.095551 37 H 6.626179 9.743990 9.777925 5.031114 7.448005 38 H 4.584320 11.783609 11.265969 6.951135 8.482746 39 H 2.673877 14.058053 13.157520 9.082836 9.814566 40 H 2.675496 13.214918 11.231961 8.519335 7.681430 41 H 4.599064 10.739708 8.923890 6.167920 5.861634 42 H 11.075930 5.193388 2.573586 4.777059 6.232658 43 H 11.342285 4.808161 3.534789 4.762617 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585507 2.283900 0.000000 39 H 8.303458 4.712073 2.456257 0.000000 40 H 6.566155 6.320945 4.954723 4.299459 0.000000 41 H 4.166676 4.772112 4.293533 4.954556 2.478842 42 H 2.497741 7.499059 8.825665 10.684824 8.972489 43 H 3.210382 6.966727 8.492555 10.558842 9.547205 41 42 43 41 H 0.000000 42 H 6.632646 0.000000 43 H 7.177194 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241856 0.0642006 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2901179885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2560228295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000054 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001343 -0.000000228 0.000000100 2 9 -0.000000260 -0.000001745 0.000000004 3 9 -0.000001108 0.000000885 -0.000000094 4 8 0.000001106 0.000000560 0.000000171 5 1 0.000001128 0.000000550 0.000000022 6 7 -0.000000073 0.000001307 0.000000176 7 7 0.000000670 0.000001083 -0.000000025 8 7 0.000000107 0.000001311 0.000000035 9 7 0.000000016 -0.000000012 -0.000000104 10 7 -0.000000916 -0.000001071 0.000000026 11 6 0.000000678 0.000001119 -0.000000191 12 6 0.000000060 0.000001620 -0.000000140 13 6 0.000000278 0.000001428 0.000000092 14 6 0.000000064 0.000000032 0.000000043 15 6 -0.000000250 0.000000546 0.000000191 16 6 0.000000106 -0.000000713 0.000000004 17 6 -0.000000341 -0.000001171 0.000000038 18 6 -0.000001265 -0.000000967 -0.000000043 19 6 -0.000001470 -0.000000360 -0.000000081 20 6 -0.000001021 0.000000017 -0.000000113 21 6 0.000000104 0.000000573 -0.000000381 22 6 0.000000255 0.000000075 0.000000074 23 6 0.000001147 -0.000000637 0.000000204 24 6 0.000000359 -0.000000343 0.000000006 25 6 0.000000263 -0.000000564 -0.000000007 26 6 0.000000518 -0.000000775 0.000000138 27 6 0.000000418 -0.000001017 -0.000000002 28 6 -0.000000405 -0.000000691 0.000000136 29 6 -0.000000832 -0.000000624 -0.000000082 30 6 -0.000000417 -0.000000293 0.000000075 31 6 -0.000000502 -0.000001087 -0.000000268 32 1 0.000000909 0.000000899 0.000000096 33 1 -0.000000644 0.000001785 -0.000000086 34 1 0.000000500 -0.000000616 0.000000061 35 1 -0.000001509 -0.000001438 -0.000000105 36 1 -0.000000406 0.000000715 0.000000016 37 1 0.000001548 -0.000000787 0.000000080 38 1 0.000001155 -0.000000784 0.000000107 39 1 0.000000699 -0.000001098 0.000000039 40 1 -0.000001357 -0.000000517 -0.000000092 41 1 -0.000000904 -0.000000247 -0.000000020 42 1 -0.000000290 0.000001516 -0.000000067 43 1 0.000000539 0.000001764 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000087 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 6.41D-11 DEPred=-2.11D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00235 0.00490 0.01051 0.01149 Eigenvalues --- 0.01278 0.01545 0.01550 0.01672 0.01814 Eigenvalues --- 0.01859 0.01899 0.01940 0.02048 0.02100 Eigenvalues --- 0.02121 0.02155 0.02160 0.02193 0.02199 Eigenvalues --- 0.02214 0.02220 0.02239 0.02350 0.02419 Eigenvalues --- 0.02447 0.02516 0.02524 0.02603 0.02787 Eigenvalues --- 0.02938 0.03449 0.04225 0.04516 0.05191 Eigenvalues --- 0.05498 0.05758 0.06278 0.06636 0.07250 Eigenvalues --- 0.08106 0.08886 0.09222 0.10165 0.12121 Eigenvalues --- 0.12972 0.14485 0.15808 0.15875 0.15989 Eigenvalues --- 0.16000 0.16005 0.16013 0.16052 0.16105 Eigenvalues --- 0.16586 0.17452 0.18340 0.20193 0.20763 Eigenvalues --- 0.21994 0.22487 0.22782 0.22907 0.23838 Eigenvalues --- 0.23921 0.24358 0.24512 0.24895 0.24927 Eigenvalues --- 0.25006 0.25199 0.25838 0.25987 0.27893 Eigenvalues --- 0.29069 0.29991 0.30720 0.31083 0.32694 Eigenvalues --- 0.33204 0.33788 0.34389 0.34847 0.34957 Eigenvalues --- 0.35059 0.35071 0.35263 0.35313 0.35397 Eigenvalues --- 0.35422 0.35487 0.35606 0.35703 0.35808 Eigenvalues --- 0.36038 0.36316 0.37101 0.40076 0.41789 Eigenvalues --- 0.42143 0.42561 0.44318 0.45830 0.46473 Eigenvalues --- 0.46593 0.47503 0.48128 0.48739 0.50138 Eigenvalues --- 0.50398 0.51306 0.51942 0.52497 0.52843 Eigenvalues --- 0.54180 0.56256 0.56856 0.57992 0.61131 Eigenvalues --- 0.64744 0.67043 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.32224955D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31689 0.68311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000030 0.000004 NO Predicted change in Energy=-4.227313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678172 5.265788 7.283561 2 9 0 -1.111022 8.029989 3.892779 3 9 0 3.897572 9.709778 3.962290 4 8 0 3.114825 5.645538 4.846766 5 1 0 3.305240 5.419890 3.914589 6 7 0 5.271693 7.433079 0.934577 7 7 0 4.407546 6.016281 2.458081 8 7 0 4.979579 7.079157 3.073178 9 7 0 2.051279 7.512396 8.467068 10 7 0 -0.486764 9.388458 15.400589 11 6 0 4.606387 6.279120 1.178543 12 6 0 5.483530 7.910211 2.148492 13 6 0 4.950066 7.183767 4.521715 14 6 0 3.545546 6.938753 5.042108 15 6 0 2.435112 8.036278 4.933704 16 6 0 1.072687 7.564825 4.587322 17 6 0 0.123237 8.443628 4.216094 18 6 0 0.363689 9.863852 4.398350 19 6 0 1.651368 10.255464 4.347540 20 6 0 2.672398 9.404200 4.442837 21 6 0 3.087073 7.561467 6.294306 22 6 0 2.307754 6.889522 7.353865 23 6 0 1.028134 5.482504 8.855835 24 6 0 1.325790 6.727930 9.335109 25 6 0 0.937907 7.282068 10.646776 26 6 0 0.400821 6.470001 11.652970 27 6 0 0.030674 7.006963 12.875380 28 6 0 0.199848 8.375817 13.111742 29 6 0 0.742342 9.196076 12.116980 30 6 0 1.107131 8.648730 10.896931 31 6 0 -0.179915 8.936376 14.377800 32 1 0 4.258770 5.613513 0.402116 33 1 0 5.981512 8.834253 2.400711 34 1 0 0.846887 6.508611 4.651948 35 1 0 -0.458182 10.489131 4.741366 36 1 0 3.722783 8.338685 6.706014 37 1 0 0.461494 4.693816 9.328490 38 1 0 0.278735 5.404588 11.491262 39 1 0 -0.383108 6.371483 13.650028 40 1 0 0.874040 10.256025 12.302714 41 1 0 1.528139 9.277134 10.121297 42 1 0 5.324952 8.165718 4.797655 43 1 0 5.599279 6.415136 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188237 0.000000 3 F 5.975418 5.283232 0.000000 4 O 2.854146 4.945046 4.232380 0.000000 5 H 3.744472 5.129957 4.330851 0.977819 0.000000 6 N 7.610529 7.060192 4.029717 4.811716 4.098822 7 N 5.594460 6.047146 4.020527 2.741240 1.921504 8 N 5.649329 6.218621 2.980172 2.945876 2.502908 9 N 2.566544 5.584995 5.341377 4.209854 5.164887 10 N 9.357858 11.604517 12.253992 11.762826 12.730162 11 C 6.846351 6.566687 4.474492 4.010242 3.149159 12 C 6.916838 6.822389 3.007253 4.245019 3.750432 13 C 4.691665 6.152108 2.793104 2.416592 2.487029 14 C 3.363035 4.918879 2.994747 1.376983 1.906827 15 C 3.710849 3.695759 2.425497 2.487007 2.939592 16 C 3.594702 2.338236 3.601592 2.814481 3.168219 17 C 4.682504 1.341278 3.989129 4.144473 4.399891 18 C 5.585204 2.406954 3.564017 5.056086 5.351219 19 C 5.789456 3.576359 2.343421 4.862340 5.128890 20 C 5.117094 4.062670 1.351057 3.806106 4.068693 21 C 2.869455 4.859099 3.272682 2.401442 3.208894 22 C 1.742937 4.996780 4.688726 2.912800 3.870842 23 C 1.715099 5.974746 7.074624 4.522554 5.441052 24 C 2.543793 6.103471 6.661281 4.951509 5.917028 25 C 3.990563 7.097461 7.702970 6.407598 7.375250 26 C 4.708874 8.058523 9.048203 7.373600 8.331922 27 C 6.083945 9.112473 10.084706 8.707704 9.671471 28 C 6.769448 9.318114 9.958167 9.179398 10.147344 29 C 6.299595 8.510711 8.758900 8.431548 9.386546 30 C 4.982653 7.373004 7.549942 7.046594 8.000637 31 C 8.200850 10.565234 11.211909 10.607805 11.575438 32 H 7.357627 6.845345 5.439182 4.589614 3.644747 33 H 7.422593 7.292265 2.747340 4.936494 4.594793 34 H 3.026719 2.593132 4.475464 2.434419 2.787922 35 H 6.189513 2.682104 4.492988 6.019791 6.367425 36 H 3.735865 5.601361 3.072209 3.328582 4.060266 37 H 2.447283 6.568851 8.109415 5.294505 6.158279 38 H 4.436489 8.158498 9.397662 7.228470 8.158795 39 H 6.782577 9.923931 11.104986 9.500524 10.454100 40 H 7.123272 8.923156 8.888352 9.048142 9.982964 41 H 4.915909 6.878588 6.613226 6.597479 7.520614 42 H 5.280940 6.500691 2.262602 3.352369 3.521166 43 H 4.705722 6.982305 3.837330 2.602950 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625578 6.152779 0.000000 10 N 15.692318 14.241993 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423189 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906809 12.360003 14 C 4.482829 2.875969 2.439846 3.780509 11.382386 15 C 4.939946 3.754943 3.294230 3.592553 10.950864 16 C 5.567007 4.248876 4.218094 4.001602 11.076292 17 C 6.188389 5.228569 5.172243 4.759760 11.240895 18 C 6.480346 5.909419 5.551311 4.993173 11.045294 19 C 5.720221 5.397893 4.773878 4.965366 11.291288 20 C 4.790569 4.292784 3.550335 4.489894 11.404073 21 C 5.789279 4.341414 3.766944 2.407524 9.951613 22 C 7.091379 5.398184 5.049643 1.301142 8.877149 23 C 9.195590 7.255109 7.183477 2.306171 7.770791 24 C 9.307864 7.569490 7.258465 1.376669 6.866863 25 C 10.636321 8.983059 8.586948 2.458409 5.391225 26 C 11.812573 10.040204 9.744174 3.736385 4.832167 27 C 13.047323 11.342777 10.980894 4.875605 3.509408 28 C 13.224815 11.694983 11.193745 5.074080 2.595322 29 C 12.193003 10.809216 10.209108 4.227287 3.511381 30 C 10.865997 9.435927 8.869641 2.843748 4.834318 31 C 14.584245 13.101583 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177902 33 H 2.148646 3.228254 2.129892 7.348110 14.530745 34 H 5.852555 4.211145 4.460626 4.124716 11.207383 35 H 7.527454 6.992502 6.631743 5.388803 10.715938 36 H 6.043901 4.889519 4.045176 2.564759 9.716889 37 H 10.054818 8.032606 8.076625 3.348709 7.733644 38 H 11.852764 9.950860 9.786023 4.090295 5.633830 39 H 13.956592 12.179336 11.879772 5.838750 3.489606 40 H 12.511712 11.286182 10.589253 4.860615 3.493034 41 H 10.090122 8.811869 8.149817 2.474763 5.651827 42 H 3.932299 3.306860 2.067297 4.960681 12.152915 43 H 4.154913 2.790446 2.084614 5.115214 12.454131 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615595 1.517734 0.000000 15 C 4.680093 4.131120 2.687285 1.565048 0.000000 16 C 5.075416 5.052002 3.896611 2.591106 1.482718 17 C 5.831847 5.769943 4.997892 3.828726 2.454723 18 C 6.420120 5.923795 5.313466 4.369764 2.813792 19 C 5.880985 5.002149 4.510772 3.882126 2.425413 20 C 4.915491 3.924091 3.181873 2.683271 1.472572 21 C 5.488511 4.801292 2.599130 1.471724 1.581687 22 C 6.617470 6.182497 3.884516 2.622742 2.681128 23 C 8.507603 8.410278 6.087729 4.796096 4.887173 24 C 8.803028 8.386421 6.042510 4.837522 4.723847 25 C 10.203483 9.658058 7.322803 6.191119 5.953960 26 C 11.288793 10.873971 8.488810 7.335702 7.193059 27 C 12.581053 12.067130 9.696154 8.585985 8.361281 28 C 12.892438 12.178955 9.888079 8.853126 8.484810 29 C 11.961976 11.113194 8.913045 7.937712 7.470613 30 C 10.597495 9.809866 7.586675 6.568778 6.139927 31 C 14.289509 13.516050 11.248589 10.248156 9.840706 32 H 1.080144 3.134436 4.462588 4.877958 5.452597 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123578 5.452544 4.160394 2.760436 2.221624 35 H 7.487840 6.976945 6.342146 5.359614 3.797977 36 H 5.964520 4.904572 2.758844 2.181698 2.211476 37 H 9.279814 9.333724 7.032227 5.737960 5.863562 38 H 11.218090 10.984324 8.576793 7.390352 7.387646 39 H 13.432852 13.002710 10.603238 9.479051 9.310650 40 H 12.389244 11.395546 9.305735 8.417698 7.852804 41 H 9.921519 9.004400 6.888184 5.944419 5.410494 42 H 4.144099 2.666177 1.086697 2.175199 2.895935 43 H 3.901872 3.177171 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725787 4.038867 3.620602 2.644912 22 C 3.104059 4.127101 4.621807 4.560526 3.864021 23 C 4.749552 5.578018 6.285449 6.595020 6.128446 24 C 4.827622 5.531190 5.927161 6.117625 5.736733 25 C 6.067544 6.585330 6.785142 7.002176 6.782386 26 C 7.181464 7.699310 8.009314 8.322433 8.108983 27 C 8.371911 8.778144 8.951690 9.268412 9.156049 28 C 8.607281 8.896236 8.841057 9.080265 9.073091 29 C 7.711411 7.960746 7.756711 7.893847 7.915864 30 C 6.402124 6.756012 6.652878 6.765523 6.684020 31 C 9.965120 10.178162 10.037188 10.281036 10.346885 32 H 5.610232 6.297509 7.014765 6.626661 5.763100 33 H 5.521710 6.145533 6.050667 4.955818 3.930057 34 H 1.082012 2.111381 3.399329 3.844316 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351432 3.677934 2.713043 37 H 5.576281 6.349181 7.144586 7.560263 7.137606 38 H 7.277455 7.885937 8.378642 8.743447 8.450255 39 H 9.256135 9.672088 9.917051 10.284001 10.163949 40 H 8.173695 8.321172 7.930525 7.993061 8.107858 41 H 5.810707 6.126981 5.869609 5.857352 5.793995 42 H 4.299660 5.241496 5.259015 4.250277 2.948860 43 H 4.684337 5.885552 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413121 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486389 5.518874 4.950491 3.764434 2.421399 30 C 5.127033 4.133960 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624252 5.707286 4.231643 32 H 6.315481 7.332222 9.050942 9.467981 10.897948 33 H 5.015759 6.466236 8.799931 8.613838 9.790036 34 H 2.970569 3.095090 4.331098 4.712690 6.045203 35 H 4.853006 5.237627 6.648631 6.199327 6.863539 36 H 1.085218 2.126521 4.476676 3.905413 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288659 4.841487 2.741011 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031205 2.675347 2.145878 42 H 2.759200 4.155283 6.490848 6.216834 7.364728 43 H 3.071433 4.103663 6.084773 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243898 13.624969 12.745120 11.370423 33 H 11.060655 12.184832 12.180475 11.044713 9.796926 34 H 7.015324 8.278852 8.687533 7.934740 6.606637 35 H 8.041241 8.861527 8.658076 7.583728 6.612735 36 H 6.244981 7.312061 7.310663 6.236722 4.949904 37 H 2.926042 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609174 9.727371 9.769078 8.696808 7.431318 43 H 8.483113 9.704579 9.980981 9.093730 7.780747 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076734 5.522972 6.069683 0.000000 35 H 9.764699 8.052973 7.048896 4.189957 0.000000 36 H 8.628128 6.888612 4.887031 3.979841 5.095559 37 H 6.626180 9.743988 9.777930 5.031108 7.448032 38 H 4.584320 11.783611 11.265982 6.951106 8.482730 39 H 2.673877 14.058049 13.157536 9.082793 9.814526 40 H 2.675496 13.214899 11.231979 8.519276 7.681349 41 H 4.599064 10.739690 8.923906 6.167869 5.861575 42 H 11.075949 5.193387 2.573586 4.777060 6.232660 43 H 11.342318 4.808166 3.534779 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585513 2.283896 0.000000 39 H 8.303466 4.712071 2.456256 0.000000 40 H 6.566169 6.320947 4.954723 4.299459 0.000000 41 H 4.166690 4.772115 4.293533 4.954555 2.478841 42 H 2.497739 7.499053 8.825674 10.684837 8.972509 43 H 3.210381 6.966717 8.492571 10.558867 9.547238 41 42 43 41 H 0.000000 42 H 6.632661 0.000000 43 H 7.177219 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909312378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568360620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000038 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1869 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001120 -0.000000163 -0.000000014 2 9 -0.000000427 -0.000001834 -0.000000057 3 9 -0.000000987 0.000000913 -0.000000092 4 8 0.000001033 0.000000532 0.000000093 5 1 0.000001106 0.000000455 0.000000006 6 7 -0.000000027 0.000001379 -0.000000061 7 7 0.000000847 0.000000948 -0.000000020 8 7 0.000000147 0.000001394 0.000000067 9 7 0.000000192 -0.000000089 0.000000041 10 7 -0.000000817 -0.000001093 0.000000070 11 6 0.000000675 0.000001076 -0.000000018 12 6 -0.000000196 0.000001595 -0.000000035 13 6 0.000000127 0.000001351 0.000000073 14 6 0.000000284 0.000000759 -0.000000003 15 6 -0.000000525 -0.000000160 -0.000000024 16 6 0.000000094 -0.000000559 0.000000049 17 6 -0.000000038 -0.000001100 0.000000070 18 6 -0.000001427 -0.000001129 -0.000000043 19 6 -0.000001627 0.000000016 -0.000000145 20 6 -0.000000790 -0.000000220 0.000000116 21 6 -0.000000017 0.000000446 -0.000000126 22 6 0.000000372 0.000000075 0.000000025 23 6 0.000001059 -0.000000549 0.000000040 24 6 0.000000477 -0.000000268 0.000000083 25 6 0.000000182 -0.000000524 0.000000030 26 6 0.000000587 -0.000000751 0.000000046 27 6 0.000000384 -0.000000777 0.000000083 28 6 -0.000000352 -0.000000738 0.000000094 29 6 -0.000000831 -0.000000664 0.000000095 30 6 -0.000000514 -0.000000407 0.000000020 31 6 -0.000000568 -0.000001114 -0.000000360 32 1 0.000001012 0.000000879 0.000000075 33 1 -0.000000728 0.000001861 -0.000000069 34 1 0.000000548 -0.000000585 0.000000026 35 1 -0.000001425 -0.000001447 -0.000000097 36 1 -0.000000393 0.000000802 -0.000000022 37 1 0.000001474 -0.000000823 0.000000101 38 1 0.000001136 -0.000000832 0.000000077 39 1 0.000000700 -0.000001111 0.000000038 40 1 -0.000001301 -0.000000548 -0.000000086 41 1 -0.000000853 -0.000000229 -0.000000062 42 1 -0.000000326 0.000001527 -0.000000062 43 1 0.000000612 0.000001708 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 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 0.000000405 RMS 0.000000097 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= -4.46D-11 DEPred=-4.23D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00074 0.00206 0.00577 0.01059 0.01209 Eigenvalues --- 0.01311 0.01545 0.01557 0.01663 0.01815 Eigenvalues --- 0.01861 0.01927 0.01940 0.02054 0.02101 Eigenvalues --- 0.02121 0.02156 0.02161 0.02193 0.02198 Eigenvalues --- 0.02214 0.02220 0.02240 0.02355 0.02427 Eigenvalues --- 0.02458 0.02516 0.02529 0.02601 0.02754 Eigenvalues --- 0.03041 0.03480 0.04455 0.04639 0.05202 Eigenvalues --- 0.05508 0.05793 0.06313 0.06704 0.07342 Eigenvalues --- 0.08143 0.09010 0.09236 0.10338 0.12209 Eigenvalues --- 0.12919 0.14864 0.15830 0.15879 0.15991 Eigenvalues --- 0.16000 0.16006 0.16013 0.16084 0.16131 Eigenvalues --- 0.16681 0.17601 0.18399 0.20356 0.20719 Eigenvalues --- 0.21992 0.22523 0.22782 0.22922 0.23873 Eigenvalues --- 0.23916 0.24353 0.24652 0.24916 0.25014 Eigenvalues --- 0.25058 0.25374 0.25943 0.26091 0.27915 Eigenvalues --- 0.29271 0.30042 0.31109 0.31368 0.32681 Eigenvalues --- 0.33262 0.33950 0.34411 0.34862 0.34988 Eigenvalues --- 0.35070 0.35093 0.35262 0.35317 0.35396 Eigenvalues --- 0.35422 0.35487 0.35616 0.35712 0.35826 Eigenvalues --- 0.36044 0.36358 0.37097 0.40417 0.41900 Eigenvalues --- 0.42348 0.42577 0.45137 0.45831 0.46492 Eigenvalues --- 0.46693 0.47659 0.48183 0.49205 0.50283 Eigenvalues --- 0.50418 0.51411 0.52352 0.52528 0.53757 Eigenvalues --- 0.54159 0.56299 0.56873 0.58095 0.61147 Eigenvalues --- 0.64787 0.67157 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.75589043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47163 0.52837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.366055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678136 5.265801 7.283550 2 9 0 -1.111017 8.029977 3.892730 3 9 0 3.897571 9.709784 3.962304 4 8 0 3.114822 5.645541 4.846770 5 1 0 3.305247 5.419889 3.914595 6 7 0 5.271705 7.433078 0.934589 7 7 0 4.407564 6.016275 2.458093 8 7 0 4.979585 7.079158 3.073190 9 7 0 2.051268 7.512399 8.467068 10 7 0 -0.486718 9.388444 15.400614 11 6 0 4.606408 6.279113 1.178556 12 6 0 5.483531 7.910215 2.148504 13 6 0 4.950062 7.183772 4.521726 14 6 0 3.545539 6.938757 5.042111 15 6 0 2.435104 8.036279 4.933696 16 6 0 1.072684 7.564822 4.587301 17 6 0 0.123237 8.443622 4.216059 18 6 0 0.363681 9.863846 4.398314 19 6 0 1.651360 10.255464 4.347520 20 6 0 2.672391 9.404202 4.442831 21 6 0 3.087056 7.561473 6.294304 22 6 0 2.307733 6.889529 7.353861 23 6 0 1.028104 5.482516 8.855827 24 6 0 1.325774 6.727935 9.335107 25 6 0 0.937903 7.282069 10.646779 26 6 0 0.400823 6.470001 11.652975 27 6 0 0.030689 7.006958 12.875390 28 6 0 0.199869 8.375810 13.111756 29 6 0 0.742357 9.196072 12.116993 30 6 0 1.107134 8.648729 10.896939 31 6 0 -0.179880 8.936365 14.377820 32 1 0 4.258800 5.613501 0.402128 33 1 0 5.981504 8.834261 2.400723 34 1 0 0.846886 6.508607 4.651925 35 1 0 -0.458196 10.489123 4.741318 36 1 0 3.722761 8.338694 6.706014 37 1 0 0.461458 4.693830 9.328480 38 1 0 0.278733 5.404588 11.491263 39 1 0 -0.383088 6.371476 13.650039 40 1 0 0.874060 10.256020 12.302730 41 1 0 1.528138 9.277136 10.121303 42 1 0 5.324946 8.165724 4.797667 43 1 0 5.599273 6.415142 4.949538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188228 0.000000 3 F 5.975413 5.283233 0.000000 4 O 2.854149 4.945043 4.232381 0.000000 5 H 3.744474 5.129954 4.330857 0.977819 0.000000 6 N 7.610528 7.060172 4.029726 4.811714 4.098820 7 N 5.594464 6.047142 4.020541 2.741241 1.921504 8 N 5.649332 6.218612 2.980180 2.945875 2.502907 9 N 2.566543 5.585026 5.341371 4.209853 5.164888 10 N 9.357858 11.604593 12.253987 11.762825 12.730163 11 C 6.846352 6.566675 4.474506 4.010241 3.149158 12 C 6.916838 6.822371 3.007256 4.245017 3.750429 13 C 4.691672 6.152104 2.793104 2.416591 2.487028 14 C 3.363038 4.918878 2.994746 1.376983 1.906827 15 C 3.710844 3.695758 2.425497 2.487007 2.939594 16 C 3.594695 2.338236 3.601593 2.814479 3.168218 17 C 4.682495 1.341278 3.989130 4.144471 4.399890 18 C 5.585194 2.406954 3.564017 5.056084 5.351219 19 C 5.789449 3.576360 2.343421 4.862341 5.128893 20 C 5.117088 4.062669 1.351057 3.806106 4.068696 21 C 2.869455 4.859102 3.272675 2.401442 3.208894 22 C 1.742937 4.996790 4.688719 2.912800 3.870843 23 C 1.715099 5.974759 7.074618 4.522556 5.441055 24 C 2.543793 6.103502 6.661275 4.951509 5.917030 25 C 3.990563 7.097508 7.702964 6.407598 7.375251 26 C 4.708875 8.058572 9.048197 7.373599 8.331922 27 C 6.083945 9.112533 10.084700 8.707703 9.671472 28 C 6.769448 9.318180 9.958161 9.179397 10.147345 29 C 6.299594 8.510775 8.758895 8.431549 9.386548 30 C 4.982653 7.373059 7.549937 7.046595 8.000639 31 C 8.200850 10.565305 11.211903 10.607804 11.575439 32 H 7.357628 6.845335 5.439198 4.589614 3.644747 33 H 7.422593 7.292243 2.747335 4.936491 4.594790 34 H 3.026713 2.593131 4.475466 2.434416 2.787921 35 H 6.189503 2.682103 4.492988 6.019789 6.367425 36 H 3.735868 5.601365 3.072197 3.328581 4.060265 37 H 2.447283 6.568861 8.109409 5.294508 6.158282 38 H 4.436490 8.158540 9.397656 7.228468 8.158794 39 H 6.782577 9.923991 11.104980 9.500522 10.454100 40 H 7.123271 8.923223 8.888347 9.048142 9.982967 41 H 4.915908 6.878639 6.613220 6.597481 7.520618 42 H 5.280946 6.500690 2.262599 3.352369 3.521165 43 H 4.705732 6.982302 3.837329 2.602949 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625579 6.152776 0.000000 10 N 15.692315 14.241993 13.681325 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821263 15.423191 12 C 1.321408 2.200126 1.341515 7.201593 14.609841 13 C 3.610147 2.432270 1.452609 4.906804 12.359990 14 C 4.482827 2.875971 2.439846 3.780508 11.382383 15 C 4.939941 3.754947 3.294229 3.592562 10.950879 16 C 5.566995 4.248876 4.218089 4.001621 11.076329 17 C 6.188374 5.228567 5.172236 4.759786 11.240952 18 C 6.480333 5.909420 5.551307 4.993197 11.045351 19 C 5.720215 5.397899 4.773878 4.965381 11.291323 20 C 4.790567 4.292792 3.550337 4.489899 11.404087 21 C 5.789276 4.341416 3.766944 2.407523 9.951611 22 C 7.091377 5.398186 5.049643 1.301142 8.877148 23 C 9.195589 7.255113 7.183478 2.306171 7.770791 24 C 9.307862 7.569493 7.258464 1.376669 6.866863 25 C 10.636319 8.983060 8.586944 2.458409 5.391225 26 C 11.812570 10.040204 9.744170 3.736384 4.832167 27 C 13.047320 11.342777 10.980889 4.875604 3.509408 28 C 13.224813 11.694984 11.193739 5.074080 2.595322 29 C 12.193002 10.809219 10.209104 4.227287 3.511381 30 C 10.865996 9.435930 8.869638 2.843749 4.834318 31 C 14.584242 13.101583 12.564393 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177909 33 H 2.148646 3.228254 2.129892 7.348103 14.530732 34 H 5.852542 4.211142 4.460620 4.124737 11.207420 35 H 7.527440 6.992503 6.631739 5.388832 10.716011 36 H 6.043899 4.889521 4.045176 2.564754 9.716880 37 H 10.054817 8.032610 8.076627 3.348709 7.733644 38 H 11.852759 9.950858 9.786018 4.090293 5.633831 39 H 13.956588 12.179334 11.879765 5.838749 3.489606 40 H 12.511711 11.286185 10.589249 4.860615 3.493034 41 H 10.090122 8.811873 8.149816 2.474764 5.651827 42 H 3.932299 3.306860 2.067297 4.960676 12.152900 43 H 4.154914 2.790442 2.084613 5.115206 12.454108 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615592 1.517734 0.000000 15 C 4.680093 4.131113 2.687285 1.565048 0.000000 16 C 5.075411 5.051990 3.896609 2.591105 1.482717 17 C 5.831839 5.769928 4.997890 3.828725 2.454722 18 C 6.420116 5.923782 5.313466 4.369764 2.813792 19 C 5.880987 5.002140 4.510773 3.882128 2.425415 20 C 4.915496 3.924086 3.181874 2.683271 1.472571 21 C 5.488512 4.801289 2.599131 1.471723 1.581688 22 C 6.617470 6.182494 3.884516 2.622742 2.681130 23 C 8.507604 8.410276 6.087730 4.796098 4.887174 24 C 8.803030 8.386417 6.042506 4.837522 4.723854 25 C 10.203485 9.658053 7.322797 6.191118 5.953970 26 C 11.288793 10.873965 8.488802 7.335700 7.193069 27 C 12.581053 12.067123 9.696143 8.585982 8.361293 28 C 12.892440 12.178948 9.888069 8.853124 8.484823 29 C 11.961980 11.113188 8.913036 7.937711 7.470627 30 C 10.597498 9.809861 7.586668 6.568777 6.139940 31 C 14.289511 13.516042 11.248577 10.248154 9.840720 32 H 1.080144 3.134436 4.462588 4.877959 5.452599 33 H 3.148550 1.079562 2.878653 4.062486 4.430539 34 H 5.123570 5.452531 4.160391 2.760435 2.221624 35 H 7.487835 6.976932 6.342146 5.359615 3.797978 36 H 5.964520 4.904570 2.758845 2.181698 2.211476 37 H 9.279816 9.333724 7.032229 5.737962 5.863562 38 H 11.218088 10.984318 8.576785 7.390349 7.387653 39 H 13.432852 13.002702 10.603227 9.479048 9.310661 40 H 12.389248 11.395540 9.305725 8.417697 7.852819 41 H 9.921523 9.004396 6.888178 5.944419 5.410507 42 H 4.144100 2.666177 1.086697 2.175199 2.895937 43 H 3.901870 3.177173 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725790 4.038870 3.620604 2.644910 22 C 3.104066 4.127110 4.621813 4.560530 3.864020 23 C 4.749559 5.578027 6.285454 6.595022 6.128445 24 C 4.827639 5.531214 5.927182 6.117637 5.736736 25 C 6.067569 6.585366 6.785176 7.002196 6.782394 26 C 7.181489 7.699348 8.009349 8.322454 8.108990 27 C 8.371941 8.778188 8.951732 9.268437 9.156059 28 C 8.607314 8.896286 8.841106 9.080295 9.073104 29 C 7.711444 7.960795 7.756760 7.893878 7.915877 30 C 6.402154 6.756055 6.652920 6.765549 6.684031 31 C 9.965155 10.178216 10.037242 10.281069 10.346899 32 H 5.610229 6.297503 7.014763 6.626665 5.763107 33 H 5.521695 6.145514 6.050648 4.955803 3.930047 34 H 1.082012 2.111381 3.399328 3.844317 3.429381 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378066 4.351434 3.677934 2.713039 37 H 5.576286 6.349187 7.144589 7.560264 7.137604 38 H 7.277476 7.885968 8.378670 8.743463 8.450260 39 H 9.256164 9.672132 9.917093 10.284026 10.163959 40 H 8.173729 8.321224 7.930578 7.993094 8.107872 41 H 5.810735 6.127023 5.869650 5.857378 5.794006 42 H 4.299660 5.241496 5.259016 4.250280 2.948862 43 H 4.684335 5.885550 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540480 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277332 5.973777 4.413122 3.780040 2.421865 28 C 7.448265 6.309159 5.212491 4.271561 2.795903 29 C 6.486389 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826462 7.727468 6.624252 5.707286 4.231643 32 H 6.315483 7.332224 9.050944 9.467984 10.897952 33 H 5.015754 6.466232 8.799928 8.613832 9.790028 34 H 2.970571 3.095099 4.331108 4.712710 6.045230 35 H 4.853011 5.237636 6.648639 6.199354 6.863582 36 H 1.085218 2.126520 4.476676 3.905409 4.939789 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288657 4.841486 2.741013 2.737983 2.161618 39 H 8.219783 6.866641 5.076040 4.654666 3.404962 40 H 6.946878 6.154672 5.889924 4.632301 3.404502 41 H 4.474332 3.737268 4.031204 2.675347 2.145878 42 H 2.759202 4.155283 6.490849 6.216830 7.364721 43 H 3.071434 4.103663 6.084774 6.131383 7.412051 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924728 13.243902 13.624975 12.745127 11.370430 33 H 11.060646 12.184822 12.180464 11.044703 9.796917 34 H 7.015352 8.278884 8.687567 7.934774 6.606667 35 H 8.041285 8.861581 8.658140 7.583792 6.612789 36 H 6.244975 7.312053 7.310655 6.236714 4.949897 37 H 2.926044 4.256371 5.285697 5.303291 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727359 9.769065 8.696797 7.431309 43 H 8.483099 9.704562 9.980962 9.093713 7.780733 31 32 33 34 35 31 C 0.000000 32 H 15.035401 0.000000 33 H 13.469370 4.163579 0.000000 34 H 10.076770 5.522966 6.069668 0.000000 35 H 9.764768 8.052970 7.048878 4.189956 0.000000 36 H 8.628119 6.888614 4.887027 3.979843 5.095564 37 H 6.626180 9.743991 9.777928 5.031117 7.448036 38 H 4.584320 11.783612 11.265974 6.951129 8.482766 39 H 2.673876 14.058052 13.157525 9.082825 9.814580 40 H 2.675495 13.214908 11.231969 8.519311 7.681419 41 H 4.599063 10.739698 8.923899 6.167897 5.861628 42 H 11.075935 5.193387 2.573587 4.777059 6.232663 43 H 11.342297 4.808163 3.534784 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585508 2.283900 0.000000 39 H 8.303459 4.712073 2.456256 0.000000 40 H 6.566161 6.320946 4.954723 4.299458 0.000000 41 H 4.166683 4.772113 4.293533 4.954555 2.478841 42 H 2.497740 7.499055 8.825665 10.684825 8.972497 43 H 3.210383 6.966720 8.492558 10.558849 9.547221 41 42 43 41 H 0.000000 42 H 6.632654 0.000000 43 H 7.177208 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241859 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902254541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561302943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000026 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001232 -0.000000284 0.000000079 2 9 -0.000000185 -0.000001742 0.000000063 3 9 -0.000001197 0.000000780 -0.000000091 4 8 0.000001046 0.000000394 0.000000010 5 1 0.000001039 0.000000559 0.000000115 6 7 0.000000055 0.000001451 0.000000007 7 7 0.000000698 0.000001059 0.000000065 8 7 0.000000152 0.000001322 -0.000000072 9 7 -0.000000006 0.000000092 -0.000000028 10 7 -0.000000903 -0.000001082 0.000000003 11 6 0.000000618 0.000001144 0.000000037 12 6 -0.000000111 0.000001510 -0.000000100 13 6 0.000000311 0.000001371 0.000000002 14 6 0.000000269 0.000000352 -0.000000028 15 6 -0.000000070 0.000000332 0.000000190 16 6 -0.000000012 -0.000000676 0.000000010 17 6 -0.000000658 -0.000001239 -0.000000087 18 6 -0.000001129 -0.000000782 -0.000000066 19 6 -0.000001247 -0.000000621 -0.000000042 20 6 -0.000001047 0.000000368 -0.000000178 21 6 -0.000000067 0.000000574 -0.000000187 22 6 0.000000423 0.000000036 0.000000093 23 6 0.000001131 -0.000000555 0.000000095 24 6 0.000000466 -0.000000429 0.000000025 25 6 0.000000209 -0.000000523 -0.000000018 26 6 0.000000620 -0.000000813 0.000000104 27 6 0.000000328 -0.000000931 0.000000038 28 6 -0.000000404 -0.000000785 0.000000088 29 6 -0.000000784 -0.000000567 -0.000000036 30 6 -0.000000493 -0.000000353 -0.000000013 31 6 -0.000000554 -0.000001038 -0.000000142 32 1 0.000000931 0.000000881 0.000000061 33 1 -0.000000675 0.000001816 -0.000000053 34 1 0.000000510 -0.000000800 0.000000061 35 1 -0.000001547 -0.000001424 -0.000000034 36 1 -0.000000412 0.000000764 -0.000000010 37 1 0.000001531 -0.000000771 0.000000078 38 1 0.000001163 -0.000000808 0.000000082 39 1 0.000000693 -0.000001097 0.000000032 40 1 -0.000001337 -0.000000512 -0.000000084 41 1 -0.000000842 -0.000000244 -0.000000035 42 1 -0.000000336 0.000001545 -0.000000045 43 1 0.000000592 0.000001729 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000059 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -4.09D-12 DEPred=-3.37D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00221 0.00466 0.01046 0.01172 Eigenvalues --- 0.01287 0.01539 0.01555 0.01678 0.01817 Eigenvalues --- 0.01860 0.01886 0.01945 0.02048 0.02101 Eigenvalues --- 0.02124 0.02156 0.02160 0.02192 0.02200 Eigenvalues --- 0.02214 0.02220 0.02240 0.02352 0.02422 Eigenvalues --- 0.02458 0.02515 0.02525 0.02600 0.02833 Eigenvalues --- 0.02970 0.03493 0.04414 0.04561 0.05180 Eigenvalues --- 0.05490 0.05734 0.06288 0.06620 0.07274 Eigenvalues --- 0.08093 0.08899 0.09212 0.10218 0.12177 Eigenvalues --- 0.12987 0.14249 0.15809 0.15882 0.15988 Eigenvalues --- 0.16000 0.16006 0.16012 0.16051 0.16117 Eigenvalues --- 0.16608 0.17487 0.18352 0.20157 0.20762 Eigenvalues --- 0.22002 0.22420 0.22784 0.22924 0.23855 Eigenvalues --- 0.23919 0.24374 0.24503 0.24821 0.24920 Eigenvalues --- 0.25011 0.25153 0.25762 0.25977 0.27938 Eigenvalues --- 0.29195 0.30036 0.30880 0.31017 0.32735 Eigenvalues --- 0.33205 0.33987 0.34378 0.34834 0.34969 Eigenvalues --- 0.35056 0.35080 0.35267 0.35313 0.35396 Eigenvalues --- 0.35422 0.35490 0.35606 0.35697 0.35829 Eigenvalues --- 0.36046 0.36346 0.37097 0.40253 0.41870 Eigenvalues --- 0.42247 0.42589 0.44436 0.45831 0.46405 Eigenvalues --- 0.46569 0.47492 0.48116 0.48785 0.50226 Eigenvalues --- 0.50480 0.51274 0.51951 0.52539 0.52890 Eigenvalues --- 0.54134 0.56258 0.56839 0.58033 0.61061 Eigenvalues --- 0.64738 0.67055 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.96347411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57518 0.42482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 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D109 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.491333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678146 5.265797 7.283552 2 9 0 -1.111021 8.029977 3.892750 3 9 0 3.897568 9.709781 3.962295 4 8 0 3.114825 5.645539 4.846768 5 1 0 3.305245 5.419890 3.914592 6 7 0 5.271705 7.433080 0.934585 7 7 0 4.407558 6.016280 2.458088 8 7 0 4.979583 7.079159 3.073186 9 7 0 2.051273 7.512397 8.467068 10 7 0 -0.486732 9.388451 15.400605 11 6 0 4.606403 6.279118 1.178551 12 6 0 5.483534 7.910214 2.148500 13 6 0 4.950064 7.183772 4.521723 14 6 0 3.545542 6.938755 5.042109 15 6 0 2.435106 8.036277 4.933699 16 6 0 1.072684 7.564820 4.587309 17 6 0 0.123235 8.443621 4.216073 18 6 0 0.363681 9.863845 4.398329 19 6 0 1.651360 10.255461 4.347528 20 6 0 2.672391 9.404200 4.442832 21 6 0 3.087061 7.561470 6.294304 22 6 0 2.307741 6.889526 7.353862 23 6 0 1.028112 5.482512 8.855829 24 6 0 1.325779 6.727933 9.335107 25 6 0 0.937904 7.282069 10.646778 26 6 0 0.400818 6.470002 11.652972 27 6 0 0.030680 7.006961 12.875385 28 6 0 0.199863 8.375813 13.111751 29 6 0 0.742357 9.196073 12.116990 30 6 0 1.107138 8.648729 10.896937 31 6 0 -0.179890 8.936370 14.377813 32 1 0 4.258792 5.613508 0.402123 33 1 0 5.981510 8.834259 2.400721 34 1 0 0.846887 6.508606 4.651933 35 1 0 -0.458193 10.489122 4.741339 36 1 0 3.722768 8.338691 6.706014 37 1 0 0.461467 4.693827 9.328481 38 1 0 0.278726 5.404590 11.491260 39 1 0 -0.383102 6.371481 13.650033 40 1 0 0.874062 10.256021 12.302727 41 1 0 1.528146 9.277134 10.121303 42 1 0 5.324947 8.165724 4.797663 43 1 0 5.599276 6.415142 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188226 0.000000 3 F 5.975415 5.283232 0.000000 4 O 2.854149 4.945045 4.232381 0.000000 5 H 3.744474 5.129955 4.330854 0.977819 0.000000 6 N 7.610530 7.060185 4.029721 4.811716 4.098822 7 N 5.594463 6.047143 4.020533 2.741241 1.921505 8 N 5.649332 6.218617 2.980175 2.945876 2.502908 9 N 2.566543 5.585014 5.341375 4.209854 5.164888 10 N 9.357858 11.604564 12.253990 11.762825 12.730163 11 C 6.846353 6.566682 4.474498 4.010242 3.149160 12 C 6.916840 6.822382 3.007254 4.245019 3.750432 13 C 4.691671 6.152106 2.793104 2.416591 2.487029 14 C 3.363038 4.918878 2.994747 1.376983 1.906827 15 C 3.710844 3.695758 2.425497 2.487007 2.939592 16 C 3.594694 2.338236 3.601593 2.814480 3.168218 17 C 4.682493 1.341278 3.989130 4.144472 4.399889 18 C 5.585193 2.406954 3.564017 5.056085 5.351218 19 C 5.789448 3.576360 2.343421 4.862340 5.128891 20 C 5.117088 4.062670 1.351057 3.806106 4.068694 21 C 2.869455 4.859100 3.272679 2.401442 3.208894 22 C 1.742937 4.996785 4.688723 2.912801 3.870843 23 C 1.715099 5.974748 7.074621 4.522556 5.441055 24 C 2.543793 6.103488 6.661279 4.951510 5.917030 25 C 3.990563 7.097489 7.702968 6.407599 7.375251 26 C 4.708875 8.058549 9.048201 7.373600 8.331923 27 C 6.083945 9.112506 10.084703 8.707704 9.671472 28 C 6.769448 9.318154 9.958165 9.179398 10.147345 29 C 6.299594 8.510753 8.758899 8.431549 9.386548 30 C 4.982653 7.373040 7.549940 7.046595 8.000638 31 C 8.200850 10.565278 11.211907 10.607805 11.575439 32 H 7.357629 6.845341 5.439188 4.589615 3.644748 33 H 7.422594 7.292257 2.747338 4.936493 4.594793 34 H 3.026712 2.593132 4.475465 2.434417 2.787920 35 H 6.189501 2.682104 4.492988 6.019790 6.367424 36 H 3.735867 5.601363 3.072204 3.328581 4.060266 37 H 2.447283 6.568850 8.109411 5.294508 6.158282 38 H 4.436490 8.158517 9.397660 7.228470 8.158795 39 H 6.782577 9.923963 11.104983 9.500524 10.454101 40 H 7.123271 8.923202 8.888350 9.048142 9.982966 41 H 4.915908 6.878625 6.613224 6.597480 7.520616 42 H 5.280945 6.500690 2.262601 3.352369 3.521166 43 H 4.705731 6.982304 3.837330 2.602950 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625579 6.152777 0.000000 10 N 15.692316 14.241993 13.681326 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821263 15.423190 12 C 1.321408 2.200126 1.341515 7.201595 14.609843 13 C 3.610147 2.432270 1.452609 4.906805 12.359993 14 C 4.482828 2.875970 2.439846 3.780509 11.382384 15 C 4.939944 3.754944 3.294229 3.592559 10.950874 16 C 5.567003 4.248875 4.218092 4.001615 11.076316 17 C 6.188384 5.228567 5.172240 4.759776 11.240930 18 C 6.480342 5.909419 5.551309 4.993187 11.045328 19 C 5.720220 5.397895 4.773878 4.965374 11.291308 20 C 4.790568 4.292787 3.550335 4.489898 11.404082 21 C 5.789278 4.341415 3.766944 2.407523 9.951611 22 C 7.091379 5.398185 5.049643 1.301142 8.877148 23 C 9.195591 7.255112 7.183479 2.306171 7.770791 24 C 9.307864 7.569492 7.258464 1.376669 6.866863 25 C 10.636320 8.983060 8.586945 2.458409 5.391225 26 C 11.812572 10.040205 9.744172 3.736384 4.832167 27 C 13.047322 11.342777 10.980891 4.875604 3.509407 28 C 13.224814 11.694983 11.193741 5.074080 2.595322 29 C 12.193003 10.809217 10.209104 4.227287 3.511381 30 C 10.865996 9.435928 8.869637 2.843748 4.834318 31 C 14.584243 13.101582 12.564394 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177906 33 H 2.148646 3.228254 2.129892 7.348106 14.530735 34 H 5.852550 4.211142 4.460623 4.124730 11.207408 35 H 7.527450 6.992502 6.631741 5.388819 10.715980 36 H 6.043900 4.889520 4.045175 2.564755 9.716882 37 H 10.054819 8.032610 8.076627 3.348709 7.733644 38 H 11.852763 9.950860 9.786021 4.090294 5.633830 39 H 13.956591 12.179336 11.879768 5.838749 3.489605 40 H 12.511710 11.286182 10.589248 4.860614 3.493034 41 H 10.090122 8.811870 8.149814 2.474763 5.651827 42 H 3.932299 3.306860 2.067297 4.960677 12.152903 43 H 4.154913 2.790444 2.084614 5.115208 12.454115 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615594 1.517734 0.000000 15 C 4.680093 4.131117 2.687285 1.565048 0.000000 16 C 5.075414 5.051997 3.896610 2.591105 1.482717 17 C 5.831844 5.769938 4.997891 3.828725 2.454723 18 C 6.420119 5.923791 5.313466 4.369764 2.813792 19 C 5.880986 5.002146 4.510772 3.882127 2.425414 20 C 4.915493 3.924089 3.181873 2.683271 1.472572 21 C 5.488512 4.801291 2.599130 1.471724 1.581687 22 C 6.617471 6.182496 3.884516 2.622742 2.681129 23 C 8.507605 8.410278 6.087731 4.796098 4.887172 24 C 8.803030 8.386419 6.042508 4.837522 4.723851 25 C 10.203485 9.658055 7.322799 6.191118 5.953966 26 C 11.288794 10.873968 8.488805 7.335701 7.193064 27 C 12.581054 12.067126 9.696147 8.585984 8.361288 28 C 12.892439 12.178950 9.888072 8.853125 8.484818 29 C 11.961978 11.113189 8.913037 7.937711 7.470622 30 C 10.597497 9.809862 7.586669 6.568777 6.139936 31 C 14.289510 13.516044 11.248580 10.248154 9.840715 32 H 1.080144 3.134436 4.462588 4.877959 5.452598 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123574 5.452539 4.160392 2.760436 2.221624 35 H 7.487839 6.976941 6.342146 5.359614 3.797977 36 H 5.964520 4.904571 2.758844 2.181698 2.211476 37 H 9.279817 9.333725 7.032230 5.737962 5.863560 38 H 11.218090 10.984322 8.576790 7.390351 7.387649 39 H 13.432853 13.002706 10.603231 9.479050 9.310656 40 H 12.389246 11.395541 9.305725 8.417697 7.852814 41 H 9.921521 9.004396 6.888177 5.944418 5.410503 42 H 4.144099 2.666176 1.086697 2.175198 2.895935 43 H 3.901871 3.177171 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725789 4.038868 3.620603 2.644911 22 C 3.104063 4.127105 4.621809 4.560527 3.864020 23 C 4.749554 5.578019 6.285447 6.595017 6.128444 24 C 4.827632 5.531203 5.927171 6.117630 5.736735 25 C 6.067559 6.585351 6.785161 7.002187 6.782391 26 C 7.181478 7.699330 8.009331 8.322443 8.108987 27 C 8.371929 8.778169 8.951712 9.268425 9.156055 28 C 8.607302 8.896266 8.841086 9.080282 9.073099 29 C 7.711433 7.960778 7.756742 7.893866 7.915873 30 C 6.402145 6.756040 6.652905 6.765539 6.684028 31 C 9.965143 10.178195 10.037220 10.281055 10.346894 32 H 5.610231 6.297507 7.014765 6.626663 5.763103 33 H 5.521704 6.145526 6.050660 4.955813 3.930054 34 H 1.082012 2.111381 3.399328 3.844316 3.429381 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378064 4.351432 3.677933 2.713041 37 H 5.576281 6.349179 7.144582 7.560259 7.137602 38 H 7.277466 7.885951 8.378653 8.743453 8.450257 39 H 9.256151 9.672111 9.917072 10.284013 10.163954 40 H 8.173719 8.321208 7.930561 7.993083 8.107868 41 H 5.810728 6.127011 5.869637 5.857370 5.794003 42 H 4.299660 5.241496 5.259015 4.250279 2.948861 43 H 4.684336 5.885552 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092825 4.721726 3.031937 2.508899 1.400122 27 C 7.277333 5.973777 4.413122 3.780040 2.421865 28 C 7.448265 6.309158 5.212491 4.271561 2.795903 29 C 6.486388 5.518874 4.950491 3.764434 2.421399 30 C 5.127032 4.133959 3.767930 2.485271 1.399635 31 C 8.826462 7.727468 6.624252 5.707286 4.231643 32 H 6.315482 7.332224 9.050945 9.467984 10.897952 33 H 5.015757 6.466234 8.799931 8.613835 9.790031 34 H 2.970571 3.095096 4.331103 4.712702 6.045220 35 H 4.853007 5.237629 6.648629 6.199339 6.863562 36 H 1.085218 2.126520 4.476676 3.905410 4.939791 37 H 4.931872 3.482663 1.080052 2.210129 2.943450 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946877 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737267 4.031204 2.675347 2.145878 42 H 2.759201 4.155282 6.490849 6.216831 7.364722 43 H 3.071434 4.103663 6.084776 6.131385 7.412055 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924729 13.243901 13.624973 12.745125 11.370428 33 H 11.060650 12.184826 12.180468 11.044705 9.796919 34 H 7.015341 8.278872 8.687556 7.934764 6.606658 35 H 8.041261 8.861554 8.658112 7.583767 6.612768 36 H 6.244977 7.312056 7.310657 6.236715 4.949897 37 H 2.926044 4.256371 5.285697 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727363 9.769068 8.696798 7.431309 43 H 8.483105 9.704569 9.980968 9.093717 7.780736 31 32 33 34 35 31 C 0.000000 32 H 15.035399 0.000000 33 H 13.469373 4.163579 0.000000 34 H 10.076758 5.522969 6.069677 0.000000 35 H 9.764738 8.052972 7.048890 4.189957 0.000000 36 H 8.628121 6.888613 4.887029 3.979843 5.095560 37 H 6.626180 9.743992 9.777930 5.031111 7.448026 38 H 4.584320 11.783613 11.265979 6.951118 8.482743 39 H 2.673876 14.058052 13.157529 9.082812 9.814552 40 H 2.675495 13.214904 11.231970 8.519301 7.681394 41 H 4.599063 10.739695 8.923900 6.167890 5.861610 42 H 11.075938 5.193387 2.573586 4.777060 6.232661 43 H 11.342303 4.808165 3.534780 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585511 2.283898 0.000000 39 H 8.303462 4.712073 2.456256 0.000000 40 H 6.566161 6.320947 4.954723 4.299458 0.000000 41 H 4.166682 4.772114 4.293533 4.954555 2.478841 42 H 2.497739 7.499055 8.825670 10.684830 8.972497 43 H 3.210382 6.966721 8.492566 10.558857 9.547223 41 42 43 41 H 0.000000 42 H 6.632652 0.000000 43 H 7.177208 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905713269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564761588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000012 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3174 1117. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001201 -0.000000279 0.000000076 2 9 -0.000000196 -0.000001765 0.000000011 3 9 -0.000001091 0.000000827 -0.000000040 4 8 0.000001034 0.000000424 0.000000025 5 1 0.000001079 0.000000523 0.000000109 6 7 0.000000008 0.000001457 -0.000000004 7 7 0.000000783 0.000001010 0.000000028 8 7 0.000000200 0.000001363 -0.000000004 9 7 0.000000055 0.000000007 0.000000039 10 7 -0.000000838 -0.000001123 -0.000000035 11 6 0.000000652 0.000001073 0.000000010 12 6 -0.000000181 0.000001547 -0.000000093 13 6 0.000000236 0.000001387 -0.000000032 14 6 0.000000294 0.000000415 0.000000035 15 6 -0.000000201 0.000000297 0.000000072 16 6 0.000000020 -0.000000673 0.000000035 17 6 -0.000000567 -0.000001116 -0.000000050 18 6 -0.000001166 -0.000000981 -0.000000054 19 6 -0.000001312 -0.000000406 -0.000000089 20 6 -0.000001109 0.000000204 -0.000000081 21 6 0.000000009 0.000000488 -0.000000139 22 6 0.000000328 0.000000086 0.000000042 23 6 0.000001110 -0.000000524 0.000000095 24 6 0.000000447 -0.000000369 0.000000016 25 6 0.000000195 -0.000000533 -0.000000002 26 6 0.000000634 -0.000000784 0.000000026 27 6 0.000000364 -0.000001060 0.000000027 28 6 -0.000000343 -0.000000841 -0.000000020 29 6 -0.000000750 -0.000000497 -0.000000151 30 6 -0.000000509 -0.000000422 -0.000000046 31 6 -0.000000679 -0.000000899 0.000000132 32 1 0.000000948 0.000000878 0.000000053 33 1 -0.000000691 0.000001817 -0.000000061 34 1 0.000000515 -0.000000751 0.000000048 35 1 -0.000001529 -0.000001418 -0.000000099 36 1 -0.000000403 0.000000785 -0.000000019 37 1 0.000001540 -0.000000785 0.000000091 38 1 0.000001179 -0.000000807 0.000000099 39 1 0.000000706 -0.000001110 0.000000082 40 1 -0.000001347 -0.000000483 -0.000000064 41 1 -0.000000876 -0.000000236 -0.000000036 42 1 -0.000000318 0.000001555 -0.000000037 43 1 0.000000569 0.000001720 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000047 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 4.46D-11 DEPred=-8.49D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00206 0.00514 0.01054 0.01157 Eigenvalues --- 0.01303 0.01546 0.01556 0.01672 0.01816 Eigenvalues --- 0.01861 0.01914 0.01943 0.02053 0.02101 Eigenvalues --- 0.02125 0.02157 0.02160 0.02191 0.02199 Eigenvalues --- 0.02214 0.02220 0.02240 0.02360 0.02418 Eigenvalues --- 0.02446 0.02517 0.02525 0.02600 0.02798 Eigenvalues --- 0.03016 0.03479 0.04253 0.04555 0.05204 Eigenvalues --- 0.05508 0.05773 0.06294 0.06664 0.07275 Eigenvalues --- 0.08119 0.08986 0.09234 0.10307 0.12193 Eigenvalues --- 0.12941 0.14658 0.15780 0.15855 0.15989 Eigenvalues --- 0.16000 0.16006 0.16014 0.16077 0.16117 Eigenvalues --- 0.16645 0.17484 0.18413 0.20414 0.20793 Eigenvalues --- 0.21962 0.22390 0.22789 0.22877 0.23831 Eigenvalues --- 0.23904 0.24366 0.24531 0.24919 0.25004 Eigenvalues --- 0.25017 0.25304 0.25945 0.26053 0.27840 Eigenvalues --- 0.29328 0.29947 0.30666 0.31215 0.32791 Eigenvalues --- 0.32871 0.33613 0.34391 0.34771 0.34980 Eigenvalues --- 0.35076 0.35093 0.35267 0.35314 0.35397 Eigenvalues --- 0.35422 0.35486 0.35615 0.35718 0.35833 Eigenvalues --- 0.36059 0.36336 0.36866 0.40274 0.41923 Eigenvalues --- 0.42309 0.42595 0.43774 0.45843 0.46450 Eigenvalues --- 0.46625 0.47608 0.48156 0.48850 0.50117 Eigenvalues --- 0.50497 0.51321 0.52204 0.52554 0.53060 Eigenvalues --- 0.54146 0.56344 0.56813 0.58006 0.61054 Eigenvalues --- 0.64665 0.67000 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.44809280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74291 0.25709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 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-0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.897409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678164 5.265788 7.283562 2 9 0 -1.111011 8.029990 3.892742 3 9 0 3.897587 9.709780 3.962317 4 8 0 3.114818 5.645538 4.846768 5 1 0 3.305234 5.419891 3.914591 6 7 0 5.271688 7.433085 0.934583 7 7 0 4.407542 6.016282 2.458083 8 7 0 4.979577 7.079156 3.073183 9 7 0 2.051273 7.512396 8.467069 10 7 0 -0.486750 9.388453 15.400599 11 6 0 4.606381 6.279125 1.178546 12 6 0 5.483527 7.910212 2.148499 13 6 0 4.950064 7.183761 4.521721 14 6 0 3.545542 6.938752 5.042112 15 6 0 2.435111 8.036281 4.933705 16 6 0 1.072688 7.564829 4.587314 17 6 0 0.123245 8.443631 4.216068 18 6 0 0.363696 9.863854 4.398316 19 6 0 1.651376 10.255468 4.347522 20 6 0 2.672403 9.404202 4.442839 21 6 0 3.087067 7.561467 6.294308 22 6 0 2.307746 6.889523 7.353866 23 6 0 1.028129 5.482505 8.855838 24 6 0 1.325785 6.727930 9.335111 25 6 0 0.937905 7.282067 10.646779 26 6 0 0.400836 6.469997 11.652980 27 6 0 0.030693 7.006957 12.875392 28 6 0 0.199853 8.375814 13.111749 29 6 0 0.742331 9.196077 12.116981 30 6 0 1.107116 8.648731 10.896930 31 6 0 -0.179905 8.936372 14.377809 32 1 0 4.258762 5.613521 0.402117 33 1 0 5.981509 8.834253 2.400721 34 1 0 0.846885 6.508616 4.651945 35 1 0 -0.458179 10.489137 4.741316 36 1 0 3.722778 8.338684 6.706017 37 1 0 0.461490 4.693816 9.328493 38 1 0 0.278761 5.404582 11.491275 39 1 0 -0.383075 6.371475 13.650045 40 1 0 0.874017 10.256028 12.302710 41 1 0 1.528111 9.277139 10.121291 42 1 0 5.324956 8.165709 4.797664 43 1 0 5.599272 6.415124 4.949524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188253 0.000000 3 F 5.975413 5.283237 0.000000 4 O 2.854146 4.945039 4.232380 0.000000 5 H 3.744472 5.129944 4.330855 0.977819 0.000000 6 N 7.610527 7.060159 4.029723 4.811715 4.098822 7 N 5.594460 6.047122 4.020535 2.741241 1.921505 8 N 5.649328 6.218603 2.980175 2.945876 2.502908 9 N 2.566544 5.585017 5.341364 4.209854 5.164887 10 N 9.357858 11.604564 12.253977 11.762825 12.730161 11 C 6.846351 6.566655 4.474501 4.010242 3.149160 12 C 6.916837 6.822364 3.007255 4.245018 3.750432 13 C 4.691664 6.152101 2.793101 2.416591 2.487028 14 C 3.363035 4.918876 2.994744 1.376983 1.906827 15 C 3.710852 3.695758 2.425496 2.487008 2.939592 16 C 3.594710 2.338236 3.601596 2.814478 3.168214 17 C 4.682518 1.341278 3.989133 4.144468 4.399881 18 C 5.585220 2.406953 3.564018 5.056083 5.351210 19 C 5.789468 3.576361 2.343421 4.862341 5.128887 20 C 5.117097 4.062670 1.351057 3.806106 4.068692 21 C 2.869455 4.859105 3.272671 2.401442 3.208893 22 C 1.742937 4.996794 4.688715 2.912800 3.870842 23 C 1.715099 5.974774 7.074616 4.522554 5.441052 24 C 2.543793 6.103501 6.661270 4.951508 5.917028 25 C 3.990563 7.097497 7.702957 6.407597 7.375249 26 C 4.708875 8.058570 9.048191 7.373598 8.331921 27 C 6.083945 9.112524 10.084692 8.707703 9.671471 28 C 6.769448 9.318157 9.958152 9.179397 10.147343 29 C 6.299594 8.510742 8.758885 8.431548 9.386546 30 C 4.982653 7.373031 7.549928 7.046594 8.000637 31 C 8.200850 10.565279 11.211894 10.607805 11.575438 32 H 7.357628 6.845309 5.439192 4.589614 3.644748 33 H 7.422590 7.292243 2.747337 4.936493 4.594793 34 H 3.026723 2.593131 4.475469 2.434416 2.787920 35 H 6.189536 2.682102 4.492987 6.019791 6.367418 36 H 3.735865 5.601368 3.072190 3.328581 4.060265 37 H 2.447283 6.568882 8.109408 5.294505 6.158279 38 H 4.436490 8.158550 9.397650 7.228468 8.158794 39 H 6.782577 9.923987 11.104973 9.500522 10.454099 40 H 7.123271 8.923181 8.888336 9.048142 9.982964 41 H 4.915908 6.878602 6.613210 6.597480 7.520615 42 H 5.280938 6.500690 2.262596 3.352369 3.521166 43 H 4.705719 6.982298 3.837326 2.602947 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625577 6.152777 0.000000 10 N 15.692314 14.241992 13.681329 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201594 14.609844 13 C 3.610147 2.432270 1.452609 4.906808 12.360000 14 C 4.482827 2.875969 2.439845 3.780509 11.382385 15 C 4.939939 3.754941 3.294228 3.592554 10.950868 16 C 5.566993 4.248867 4.218086 4.001609 11.076307 17 C 6.188361 5.228550 5.172227 4.759780 11.240931 18 C 6.480315 5.909400 5.551295 4.993198 11.045338 19 C 5.720198 5.397881 4.773868 4.965383 11.291315 20 C 4.790559 4.292780 3.550331 4.489895 11.404078 21 C 5.789275 4.341413 3.766943 2.407524 9.951612 22 C 7.091376 5.398183 5.049642 1.301142 8.877149 23 C 9.195588 7.255110 7.183476 2.306171 7.770791 24 C 9.307861 7.569490 7.258464 1.376669 6.866863 25 C 10.636317 8.983058 8.586946 2.458409 5.391225 26 C 11.812569 10.040203 9.744170 3.736384 4.832167 27 C 13.047319 11.342776 10.980890 4.875604 3.509408 28 C 13.224811 11.694983 11.193742 5.074080 2.595322 29 C 12.193000 10.809217 10.209107 4.227288 3.511381 30 C 10.865994 9.435928 8.869641 2.843750 4.834318 31 C 14.584240 13.101582 12.564396 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177901 33 H 2.148646 3.228254 2.129892 7.348105 14.530738 34 H 5.852548 4.211140 4.460622 4.124718 11.207390 35 H 7.527420 6.992483 6.631729 5.388838 10.715999 36 H 6.043897 4.889519 4.045174 2.564759 9.716887 37 H 10.054816 8.032607 8.076624 3.348709 7.733644 38 H 11.852759 9.950857 9.786017 4.090293 5.633831 39 H 13.956588 12.179334 11.879766 5.838748 3.489605 40 H 12.511708 11.286183 10.589254 4.860616 3.493034 41 H 10.090119 8.811870 8.149819 2.474765 5.651827 42 H 3.932299 3.306860 2.067298 4.960681 12.152911 43 H 4.154914 2.790443 2.084614 5.115216 12.454129 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615593 1.517734 0.000000 15 C 4.680088 4.131114 2.687287 1.565049 0.000000 16 C 5.075403 5.051990 3.896609 2.591104 1.482717 17 C 5.831821 5.769922 4.997887 3.828724 2.454722 18 C 6.420092 5.923771 5.313464 4.369765 2.813793 19 C 5.880966 5.002130 4.510772 3.882129 2.425416 20 C 4.915484 3.924082 3.181874 2.683271 1.472571 21 C 5.488509 4.801288 2.599131 1.471723 1.581687 22 C 6.617468 6.182494 3.884516 2.622741 2.681129 23 C 8.507602 8.410275 6.087727 4.796096 4.887176 24 C 8.803027 8.386418 6.042509 4.837521 4.723850 25 C 10.203482 9.658054 7.322802 6.191118 5.953963 26 C 11.288791 10.873965 8.488804 7.335700 7.193064 27 C 12.581051 12.067124 9.696148 8.585982 8.361286 28 C 12.892436 12.178950 9.888077 8.853125 8.484813 29 C 11.961974 11.113191 8.913047 7.937713 7.470614 30 C 10.597493 9.809863 7.586678 6.568778 6.139928 31 C 14.289507 13.516045 11.248586 10.248155 9.840709 32 H 1.080144 3.134436 4.462588 4.877958 5.452592 33 H 3.148550 1.079562 2.878653 4.062487 4.430543 34 H 5.123571 5.452537 4.160392 2.760435 2.221623 35 H 7.487810 6.976920 6.342147 5.359618 3.797979 36 H 5.964517 4.904569 2.758846 2.181698 2.211475 37 H 9.279815 9.333722 7.032225 5.737960 5.863566 38 H 11.218088 10.984317 8.576785 7.390348 7.387652 39 H 13.432850 13.002703 10.603230 9.479048 9.310656 40 H 12.389242 11.395544 9.305739 8.417699 7.852803 41 H 9.921517 9.004399 6.888191 5.944421 5.410491 42 H 4.144100 2.666177 1.086697 2.175199 2.895939 43 H 3.901871 3.177172 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725794 4.038877 3.620611 2.644911 22 C 3.104065 4.127115 4.621824 4.560538 3.864022 23 C 4.749563 5.578042 6.285475 6.595038 6.128450 24 C 4.827632 5.531215 5.927190 6.117645 5.736736 25 C 6.067556 6.585359 6.785177 7.002199 6.782390 26 C 7.181481 7.699347 8.009356 8.322460 8.108989 27 C 8.371929 8.778182 8.951735 9.268440 9.156055 28 C 8.607294 8.896269 8.841098 9.080291 9.073096 29 C 7.711419 7.960770 7.756743 7.893868 7.915866 30 C 6.402131 6.756033 6.652907 6.765542 6.684022 31 C 9.965134 10.178196 10.037230 10.281062 10.346890 32 H 5.610218 6.297480 7.014734 6.626640 5.763093 33 H 5.521698 6.145513 6.050644 4.955799 3.930048 34 H 1.082012 2.111381 3.399327 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351443 3.677942 2.713040 37 H 5.576294 6.349206 7.144614 7.560282 7.137611 38 H 7.277476 7.885978 8.378686 8.743475 8.450262 39 H 9.256156 9.672131 9.917099 10.284032 10.163956 40 H 8.173699 8.321191 7.930553 7.993078 8.107858 41 H 5.810707 6.126993 5.869628 5.857365 5.793993 42 H 4.299661 5.241497 5.259019 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133960 3.767929 2.485271 1.399635 31 C 8.826463 7.727468 6.624252 5.707286 4.231643 32 H 6.315479 7.332221 9.050942 9.467980 10.897947 33 H 5.015755 6.466232 8.799928 8.613834 9.790031 34 H 2.970567 3.095090 4.331104 4.712694 6.045208 35 H 4.853021 5.237651 6.648667 6.199368 6.863589 36 H 1.085218 2.126521 4.476676 3.905412 4.939794 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288657 4.841485 2.741013 2.737983 2.161618 39 H 8.219783 6.866641 5.076040 4.654666 3.404962 40 H 6.946880 6.154672 5.889924 4.632301 3.404502 41 H 4.474335 3.737269 4.031203 2.675347 2.145878 42 H 2.759202 4.155283 6.490846 6.216832 7.364726 43 H 3.071436 4.103665 6.084770 6.131388 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624968 12.745118 11.370421 33 H 11.060647 12.184824 12.180469 11.044709 9.796922 34 H 7.015336 8.278864 8.687540 7.934742 6.606637 35 H 8.041299 8.861589 8.658134 7.583776 6.612778 36 H 6.244977 7.312056 7.310662 6.236723 4.949906 37 H 2.926045 4.256372 5.285696 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727363 9.769074 8.696810 7.431320 43 H 8.483106 9.704572 9.980979 9.093735 7.780753 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469375 4.163579 0.000000 34 H 10.076741 5.522965 6.069676 0.000000 35 H 9.764759 8.052938 7.048873 4.189956 0.000000 36 H 8.628125 6.888610 4.887027 3.979839 5.095576 37 H 6.626180 9.743989 9.777927 5.031116 7.448069 38 H 4.584320 11.783611 11.265973 6.951121 8.482790 39 H 2.673877 14.058049 13.157526 9.082808 9.814593 40 H 2.675496 13.214897 11.231977 8.519274 7.681392 41 H 4.599064 10.739688 8.923906 6.167862 5.861606 42 H 11.075946 5.193387 2.573587 4.777061 6.232668 43 H 11.342316 4.808164 3.534782 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585507 2.283901 0.000000 39 H 8.303461 4.712074 2.456256 0.000000 40 H 6.566172 6.320945 4.954723 4.299458 0.000000 41 H 4.166696 4.772112 4.293533 4.954555 2.478841 42 H 2.497740 7.499050 8.825663 10.684827 8.972514 43 H 3.210387 6.966712 8.492558 10.558857 9.547247 41 42 43 41 H 0.000000 42 H 6.632669 0.000000 43 H 7.177232 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241865 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905808425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564856730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000000 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2655 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2897 913. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001155 -0.000000236 0.000000042 2 9 -0.000000258 -0.000001763 0.000000042 3 9 -0.000001082 0.000000798 -0.000000187 4 8 0.000001010 0.000000468 0.000000062 5 1 0.000001075 0.000000510 0.000000048 6 7 0.000000071 0.000001404 -0.000000024 7 7 0.000000732 0.000001001 0.000000025 8 7 0.000000203 0.000001354 -0.000000009 9 7 0.000000143 -0.000000008 0.000000061 10 7 -0.000000873 -0.000001076 0.000000038 11 6 0.000000663 0.000001125 0.000000020 12 6 -0.000000206 0.000001550 -0.000000123 13 6 0.000000159 0.000001338 0.000000026 14 6 0.000000294 0.000000678 -0.000000036 15 6 -0.000000155 -0.000000127 0.000000089 16 6 -0.000000092 -0.000000577 -0.000000070 17 6 -0.000000366 -0.000001252 -0.000000003 18 6 -0.000001212 -0.000000777 -0.000000026 19 6 -0.000001606 -0.000000453 -0.000000026 20 6 -0.000000845 0.000000229 -0.000000025 21 6 -0.000000105 0.000000540 -0.000000103 22 6 0.000000411 0.000000069 0.000000059 23 6 0.000001028 -0.000000545 0.000000025 24 6 0.000000521 -0.000000351 0.000000045 25 6 0.000000165 -0.000000517 0.000000006 26 6 0.000000588 -0.000000798 0.000000106 27 6 0.000000286 -0.000000760 0.000000065 28 6 -0.000000377 -0.000000768 0.000000084 29 6 -0.000000769 -0.000000655 0.000000108 30 6 -0.000000519 -0.000000360 0.000000019 31 6 -0.000000516 -0.000001130 -0.000000340 32 1 0.000000981 0.000000883 0.000000074 33 1 -0.000000690 0.000001821 -0.000000056 34 1 0.000000563 -0.000000735 0.000000033 35 1 -0.000001467 -0.000001471 -0.000000029 36 1 -0.000000376 0.000000770 -0.000000017 37 1 0.000001473 -0.000000782 0.000000098 38 1 0.000001128 -0.000000825 0.000000050 39 1 0.000000657 -0.000001090 -0.000000000 40 1 -0.000001272 -0.000000551 -0.000000073 41 1 -0.000000782 -0.000000245 -0.000000031 42 1 -0.000000334 0.000001578 -0.000000044 43 1 0.000000599 0.000001737 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 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 0.000000337 RMS 0.000000093 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -4.96D-11 DEPred=-8.90D-12 R= 5.57D+00 Trust test= 5.57D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00124 0.00220 0.00528 0.01039 0.01212 Eigenvalues --- 0.01275 0.01545 0.01578 0.01663 0.01814 Eigenvalues --- 0.01861 0.01911 0.01943 0.02047 0.02101 Eigenvalues --- 0.02122 0.02156 0.02162 0.02194 0.02199 Eigenvalues --- 0.02213 0.02221 0.02243 0.02350 0.02427 Eigenvalues --- 0.02465 0.02518 0.02525 0.02597 0.02796 Eigenvalues --- 0.02969 0.03482 0.04477 0.04690 0.05236 Eigenvalues --- 0.05498 0.05769 0.06287 0.06656 0.07286 Eigenvalues --- 0.08098 0.08948 0.09224 0.10175 0.12141 Eigenvalues --- 0.12931 0.14695 0.15817 0.15880 0.15988 Eigenvalues --- 0.16000 0.16006 0.16014 0.16075 0.16110 Eigenvalues --- 0.16617 0.17518 0.18408 0.20293 0.20744 Eigenvalues --- 0.21998 0.22547 0.22794 0.22924 0.23868 Eigenvalues --- 0.23927 0.24349 0.24574 0.24919 0.25007 Eigenvalues --- 0.25016 0.25232 0.25945 0.26034 0.27951 Eigenvalues --- 0.29167 0.30035 0.30750 0.31110 0.32755 Eigenvalues --- 0.33230 0.33721 0.34401 0.34865 0.34973 Eigenvalues --- 0.35077 0.35083 0.35270 0.35313 0.35396 Eigenvalues --- 0.35422 0.35494 0.35612 0.35707 0.35829 Eigenvalues --- 0.36050 0.36361 0.37086 0.40253 0.41917 Eigenvalues --- 0.42410 0.42632 0.44561 0.45835 0.46453 Eigenvalues --- 0.46619 0.47518 0.48133 0.48829 0.50171 Eigenvalues --- 0.50439 0.51301 0.52285 0.52585 0.53163 Eigenvalues --- 0.54130 0.56287 0.56843 0.58035 0.60948 Eigenvalues --- 0.64744 0.66949 1.28656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.94069888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18889 0.81111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000019 0.000004 NO Predicted change in Energy=-2.281623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678131 5.265803 7.283549 2 9 0 -1.111015 8.029978 3.892716 3 9 0 3.897575 9.709785 3.962308 4 8 0 3.114819 5.645542 4.846770 5 1 0 3.305246 5.419890 3.914597 6 7 0 5.271706 7.433077 0.934592 7 7 0 4.407566 6.016274 2.458095 8 7 0 4.979585 7.079157 3.073193 9 7 0 2.051266 7.512400 8.467069 10 7 0 -0.486710 9.388440 15.400620 11 6 0 4.606410 6.279112 1.178558 12 6 0 5.483531 7.910214 2.148507 13 6 0 4.950061 7.183771 4.521729 14 6 0 3.545537 6.938757 5.042112 15 6 0 2.435102 8.036281 4.933696 16 6 0 1.072683 7.564824 4.587297 17 6 0 0.123238 8.443623 4.216049 18 6 0 0.363682 9.863847 4.398301 19 6 0 1.651361 10.255465 4.347512 20 6 0 2.672391 9.404203 4.442830 21 6 0 3.087052 7.561474 6.294304 22 6 0 2.307730 6.889530 7.353861 23 6 0 1.028100 5.482517 8.855827 24 6 0 1.325772 6.727936 9.335108 25 6 0 0.937902 7.282069 10.646780 26 6 0 0.400828 6.469999 11.652978 27 6 0 0.030696 7.006955 12.875394 28 6 0 0.199873 8.375808 13.111760 29 6 0 0.742355 9.196071 12.116995 30 6 0 1.107130 8.648730 10.896939 31 6 0 -0.179874 8.936362 14.377825 32 1 0 4.258803 5.613499 0.402130 33 1 0 5.981503 8.834262 2.400726 34 1 0 0.846884 6.508609 4.651923 35 1 0 -0.458196 10.489126 4.741300 36 1 0 3.722757 8.338695 6.706014 37 1 0 0.461454 4.693832 9.328479 38 1 0 0.278741 5.404586 11.491266 39 1 0 -0.383077 6.371472 13.650045 40 1 0 0.874055 10.256020 12.302731 41 1 0 1.528129 9.277137 10.121303 42 1 0 5.324946 8.165722 4.797670 43 1 0 5.599271 6.415140 4.949541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188231 0.000000 3 F 5.975412 5.283234 0.000000 4 O 2.854149 4.945041 4.232381 0.000000 5 H 3.744474 5.129951 4.330858 0.977819 0.000000 6 N 7.610527 7.060164 4.029727 4.811713 4.098819 7 N 5.594464 6.047138 4.020543 2.741241 1.921505 8 N 5.649332 6.218608 2.980180 2.945875 2.502907 9 N 2.566544 5.585034 5.341369 4.209853 5.164888 10 N 9.357858 11.604612 12.253986 11.762824 12.730163 11 C 6.846351 6.566668 4.474508 4.010241 3.149158 12 C 6.916838 6.822364 3.007256 4.245016 3.750429 13 C 4.691671 6.152103 2.793103 2.416591 2.487027 14 C 3.363038 4.918877 2.994745 1.376983 1.906827 15 C 3.710844 3.695758 2.425497 2.487007 2.939594 16 C 3.594696 2.338236 3.601594 2.814479 3.168218 17 C 4.682498 1.341278 3.989131 4.144470 4.399888 18 C 5.585198 2.406954 3.564018 5.056083 5.351217 19 C 5.789452 3.576360 2.343421 4.862340 5.128892 20 C 5.117088 4.062670 1.351057 3.806106 4.068696 21 C 2.869455 4.859104 3.272673 2.401441 3.208894 22 C 1.742937 4.996795 4.688718 2.912800 3.870843 23 C 1.715099 5.974767 7.074617 4.522556 5.441055 24 C 2.543793 6.103513 6.661274 4.951509 5.917030 25 C 3.990563 7.097522 7.702962 6.407598 7.375251 26 C 4.708875 8.058590 9.048196 7.373598 8.331922 27 C 6.083945 9.112551 10.084699 8.707702 9.671471 28 C 6.769448 9.318197 9.958160 9.179396 10.147345 29 C 6.299594 8.510789 8.758894 8.431549 9.386549 30 C 4.982653 7.373070 7.549936 7.046595 8.000640 31 C 8.200850 10.565324 11.211903 10.607804 11.575439 32 H 7.357628 6.845328 5.439201 4.589614 3.644747 33 H 7.422591 7.292237 2.747332 4.936490 4.594790 34 H 3.026713 2.593131 4.475467 2.434416 2.787921 35 H 6.189509 2.682103 4.492988 6.019790 6.367424 36 H 3.735868 5.601367 3.072193 3.328581 4.060265 37 H 2.447283 6.568870 8.109408 5.294508 6.158282 38 H 4.436490 8.158558 9.397654 7.228467 8.158792 39 H 6.782577 9.924011 11.104978 9.500521 10.454099 40 H 7.123271 8.923235 8.888346 9.048143 9.982968 41 H 4.915908 6.878647 6.613219 6.597482 7.520619 42 H 5.280946 6.500689 2.262597 3.352369 3.521165 43 H 4.705731 6.982300 3.837328 2.602949 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625579 6.152776 0.000000 10 N 15.692315 14.241993 13.681324 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821262 15.423191 12 C 1.321408 2.200126 1.341515 7.201592 14.609840 13 C 3.610147 2.432270 1.452609 4.906803 12.359988 14 C 4.482826 2.875971 2.439846 3.780508 11.382383 15 C 4.939940 3.754948 3.294229 3.592563 10.950882 16 C 5.566992 4.248876 4.218088 4.001625 11.076337 17 C 6.188367 5.228565 5.172233 4.759794 11.240967 18 C 6.480326 5.909417 5.551303 4.993207 11.045370 19 C 5.720209 5.397897 4.773876 4.965388 11.291336 20 C 4.790564 4.292792 3.550336 4.489901 11.404092 21 C 5.789276 4.341416 3.766944 2.407523 9.951611 22 C 7.091376 5.398186 5.049643 1.301142 8.877149 23 C 9.195588 7.255113 7.183478 2.306171 7.770791 24 C 9.307861 7.569492 7.258463 1.376669 6.866863 25 C 10.636318 8.983060 8.586944 2.458409 5.391225 26 C 11.812568 10.040203 9.744168 3.736384 4.832167 27 C 13.047319 11.342776 10.980887 4.875604 3.509407 28 C 13.224812 11.694984 11.193738 5.074080 2.595322 29 C 12.193002 10.809219 10.209104 4.227287 3.511381 30 C 10.865996 9.435931 8.869638 2.843749 4.834318 31 C 14.584242 13.101583 12.564392 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177910 33 H 2.148646 3.228254 2.129892 7.348101 14.530730 34 H 5.852541 4.211143 4.460620 4.124738 11.207425 35 H 7.527432 6.992500 6.631736 5.388845 10.716036 36 H 6.043898 4.889521 4.045175 2.564753 9.716879 37 H 10.054816 8.032610 8.076626 3.348709 7.733644 38 H 11.852757 9.950856 9.786015 4.090293 5.633831 39 H 13.956587 12.179333 11.879763 5.838748 3.489605 40 H 12.511712 11.286186 10.589250 4.860616 3.493034 41 H 10.090123 8.811875 8.149817 2.474765 5.651827 42 H 3.932299 3.306860 2.067298 4.960675 12.152898 43 H 4.154914 2.790441 2.084613 5.115205 12.454104 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615591 1.517734 0.000000 15 C 4.680093 4.131112 2.687286 1.565049 0.000000 16 C 5.075409 5.051987 3.896609 2.591105 1.482717 17 C 5.831834 5.769922 4.997889 3.828725 2.454722 18 C 6.420110 5.923775 5.313465 4.369765 2.813792 19 C 5.880983 5.002134 4.510773 3.882128 2.425415 20 C 4.915495 3.924083 3.181874 2.683271 1.472571 21 C 5.488511 4.801288 2.599131 1.471723 1.581687 22 C 6.617470 6.182493 3.884516 2.622742 2.681131 23 C 8.507604 8.410275 6.087729 4.796097 4.887175 24 C 8.803029 8.386416 6.042505 4.837522 4.723855 25 C 10.203485 9.658052 7.322795 6.191117 5.953972 26 C 11.288792 10.873963 8.488799 7.335699 7.193071 27 C 12.581053 12.067121 9.696141 8.585981 8.361295 28 C 12.892440 12.178947 9.888067 8.853124 8.484826 29 C 11.961980 11.113188 8.913036 7.937712 7.470629 30 C 10.597499 9.809861 7.586668 6.568778 6.139941 31 C 14.289511 13.516041 11.248575 10.248154 9.840723 32 H 1.080144 3.134436 4.462587 4.877959 5.452599 33 H 3.148550 1.079562 2.878653 4.062485 4.430537 34 H 5.123570 5.452530 4.160391 2.760435 2.221624 35 H 7.487828 6.976925 6.342147 5.359616 3.797978 36 H 5.964520 4.904569 2.758845 2.181698 2.211475 37 H 9.279816 9.333723 7.032228 5.737962 5.863563 38 H 11.218087 10.984315 8.576781 7.390347 7.387655 39 H 13.432851 13.002700 10.603223 9.479047 9.310664 40 H 12.389249 11.395541 9.305726 8.417698 7.852821 41 H 9.921524 9.004397 6.888180 5.944421 5.410508 42 H 4.144100 2.666177 1.086697 2.175199 2.895938 43 H 3.901870 3.177174 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640373 3.725792 4.038873 3.620606 2.644910 22 C 3.104068 4.127115 4.621819 4.560534 3.864021 23 C 4.749562 5.578035 6.285463 6.595027 6.128447 24 C 4.827643 5.531224 5.927193 6.117645 5.736739 25 C 6.067574 6.585378 6.785190 7.002206 6.782397 26 C 7.181496 7.699361 8.009364 8.322464 8.108994 27 C 8.371948 8.778203 8.951750 9.268449 9.156063 28 C 8.607320 8.896300 8.841123 9.080306 9.073108 29 C 7.711449 7.960806 7.756775 7.893888 7.915881 30 C 6.402158 6.756065 6.652933 6.765559 6.684034 31 C 9.965162 10.178230 10.037259 10.281081 10.346904 32 H 5.610227 6.297498 7.014757 6.626661 5.763106 33 H 5.521691 6.145507 6.050641 4.955796 3.930043 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378068 4.351438 3.677937 2.713039 37 H 5.576290 6.349194 7.144597 7.560269 7.137605 38 H 7.277483 7.885982 8.378686 8.743474 8.450263 39 H 9.256172 9.672148 9.917111 10.284039 10.163963 40 H 8.173733 8.321234 7.930592 7.993104 8.107876 41 H 5.810738 6.127030 5.869660 5.857386 5.794009 42 H 4.299660 5.241496 5.259017 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540480 1.475802 0.000000 26 C 6.092824 4.721725 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448265 6.309159 5.212490 4.271561 2.795903 29 C 6.486389 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826462 7.727468 6.624252 5.707286 4.231643 32 H 6.315483 7.332224 9.050944 9.467984 10.897953 33 H 5.015753 6.466230 8.799927 8.613831 9.790026 34 H 2.970571 3.095099 4.331110 4.712712 6.045233 35 H 4.853015 5.237643 6.648650 6.199368 6.863600 36 H 1.085218 2.126520 4.476676 3.905409 4.939789 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288656 4.841485 2.741013 2.737983 2.161618 39 H 8.219782 6.866641 5.076040 4.654666 3.404962 40 H 6.946879 6.154672 5.889924 4.632301 3.404502 41 H 4.474334 3.737269 4.031203 2.675347 2.145878 42 H 2.759202 4.155283 6.490848 6.216829 7.364719 43 H 3.071435 4.103662 6.084773 6.131381 7.412048 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924728 13.243902 13.624975 12.745128 11.370431 33 H 11.060643 12.184819 12.180462 11.044702 9.796916 34 H 7.015356 8.278888 8.687571 7.934776 6.606669 35 H 8.041306 8.861604 8.658162 7.583811 6.612806 36 H 6.244973 7.312052 7.310654 6.236714 4.949897 37 H 2.926045 4.256372 5.285696 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727356 9.769063 8.696797 7.431309 43 H 8.483094 9.704557 9.980959 9.093712 7.780733 31 32 33 34 35 31 C 0.000000 32 H 15.035402 0.000000 33 H 13.469368 4.163579 0.000000 34 H 10.076774 5.522966 6.069667 0.000000 35 H 9.764792 8.052963 7.048871 4.189956 0.000000 36 H 8.628118 6.888613 4.887026 3.979843 5.095569 37 H 6.626180 9.743991 9.777927 5.031118 7.448047 38 H 4.584320 11.783611 11.265970 6.951134 8.482786 39 H 2.673877 14.058052 13.157521 9.082830 9.814604 40 H 2.675496 13.214909 11.231968 8.519313 7.681437 41 H 4.599064 10.739699 8.923899 6.167897 5.861641 42 H 11.075933 5.193387 2.573587 4.777060 6.232665 43 H 11.342293 4.808163 3.534785 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585505 2.283901 0.000000 39 H 8.303457 4.712074 2.456256 0.000000 40 H 6.566162 6.320945 4.954723 4.299458 0.000000 41 H 4.166685 4.772112 4.293533 4.954555 2.478841 42 H 2.497740 7.499054 8.825661 10.684821 8.972498 43 H 3.210384 6.966718 8.492551 10.558842 9.547221 41 42 43 41 H 0.000000 42 H 6.632656 0.000000 43 H 7.177210 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241856 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2900037214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2559085669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000019 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1227 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001233 -0.000000281 0.000000093 2 9 -0.000000206 -0.000001747 0.000000050 3 9 -0.000001187 0.000000798 -0.000000095 4 8 0.000001054 0.000000400 0.000000025 5 1 0.000001049 0.000000549 0.000000102 6 7 0.000000039 0.000001441 -0.000000007 7 7 0.000000722 0.000001086 0.000000037 8 7 0.000000153 0.000001332 -0.000000043 9 7 -0.000000004 0.000000046 -0.000000004 10 7 -0.000000896 -0.000001081 -0.000000009 11 6 0.000000606 0.000001097 0.000000019 12 6 -0.000000110 0.000001503 -0.000000048 13 6 0.000000302 0.000001358 -0.000000015 14 6 0.000000251 0.000000437 -0.000000022 15 6 -0.000000148 0.000000268 0.000000059 16 6 0.000000000 -0.000000654 0.000000015 17 6 -0.000000569 -0.000001248 -0.000000039 18 6 -0.000001176 -0.000000887 -0.000000061 19 6 -0.000001276 -0.000000442 -0.000000064 20 6 -0.000001001 0.000000244 -0.000000119 21 6 -0.000000038 0.000000535 -0.000000121 22 6 0.000000391 0.000000046 0.000000063 23 6 0.000001137 -0.000000534 0.000000083 24 6 0.000000451 -0.000000397 0.000000037 25 6 0.000000205 -0.000000514 0.000000004 26 6 0.000000629 -0.000000780 0.000000065 27 6 0.000000341 -0.000000926 0.000000050 28 6 -0.000000381 -0.000000809 0.000000024 29 6 -0.000000790 -0.000000561 -0.000000040 30 6 -0.000000508 -0.000000414 -0.000000010 31 6 -0.000000569 -0.000001029 -0.000000092 32 1 0.000000933 0.000000889 0.000000054 33 1 -0.000000673 0.000001816 -0.000000058 34 1 0.000000526 -0.000000752 0.000000063 35 1 -0.000001550 -0.000001415 -0.000000054 36 1 -0.000000387 0.000000774 -0.000000013 37 1 0.000001521 -0.000000779 0.000000089 38 1 0.000001175 -0.000000816 0.000000088 39 1 0.000000693 -0.000001097 0.000000047 40 1 -0.000001345 -0.000000509 -0.000000076 41 1 -0.000000848 -0.000000234 -0.000000039 42 1 -0.000000338 0.000001555 -0.000000042 43 1 0.000000588 0.000001734 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 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 0.000000149 RMS 0.000000050 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 1.00D-11 DEPred=-2.28D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00189 0.00216 0.00455 0.01041 0.01174 Eigenvalues --- 0.01301 0.01551 0.01565 0.01684 0.01816 Eigenvalues --- 0.01862 0.01895 0.01943 0.02045 0.02100 Eigenvalues --- 0.02124 0.02156 0.02161 0.02193 0.02200 Eigenvalues --- 0.02214 0.02222 0.02243 0.02351 0.02415 Eigenvalues --- 0.02462 0.02516 0.02524 0.02603 0.02795 Eigenvalues --- 0.02959 0.03480 0.04411 0.04595 0.05220 Eigenvalues --- 0.05506 0.05774 0.06286 0.06666 0.07260 Eigenvalues --- 0.08129 0.08924 0.09230 0.10351 0.12209 Eigenvalues --- 0.12976 0.14395 0.15795 0.15874 0.15986 Eigenvalues --- 0.16000 0.16006 0.16014 0.16060 0.16109 Eigenvalues --- 0.16604 0.17470 0.18377 0.20251 0.20776 Eigenvalues --- 0.21994 0.22408 0.22802 0.22908 0.23855 Eigenvalues --- 0.23897 0.24376 0.24522 0.24921 0.25007 Eigenvalues --- 0.25048 0.25216 0.25900 0.26020 0.27961 Eigenvalues --- 0.29283 0.30019 0.30796 0.31198 0.32732 Eigenvalues --- 0.33171 0.33901 0.34374 0.34809 0.34982 Eigenvalues --- 0.35063 0.35085 0.35277 0.35316 0.35396 Eigenvalues --- 0.35423 0.35493 0.35608 0.35697 0.35830 Eigenvalues --- 0.36049 0.36390 0.37034 0.40239 0.41917 Eigenvalues --- 0.42371 0.42632 0.44161 0.45837 0.46345 Eigenvalues --- 0.46580 0.47505 0.48114 0.48730 0.50102 Eigenvalues --- 0.50535 0.51353 0.52163 0.52621 0.52932 Eigenvalues --- 0.54138 0.56316 0.56831 0.58037 0.61009 Eigenvalues --- 0.64741 0.67118 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.39017949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89190027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000051 0.000004 NO Predicted change in Energy=-2.919233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678220 5.265764 7.283581 2 9 0 -1.111018 8.029992 3.892821 3 9 0 3.897584 9.709768 3.962300 4 8 0 3.114829 5.645530 4.846764 5 1 0 3.305220 5.419894 3.914579 6 7 0 5.271679 7.433098 0.934565 7 7 0 4.407500 6.016307 2.458058 8 7 0 4.979566 7.079161 3.073164 9 7 0 2.051291 7.512388 8.467070 10 7 0 -0.486818 9.388483 15.400557 11 6 0 4.606342 6.279155 1.178522 12 6 0 5.483536 7.910210 2.148484 13 6 0 4.950070 7.183754 4.521702 14 6 0 3.545554 6.938742 5.042108 15 6 0 2.435124 8.036273 4.933720 16 6 0 1.072694 7.564824 4.587351 17 6 0 0.123246 8.443629 4.216124 18 6 0 0.363703 9.863852 4.398372 19 6 0 1.651383 10.255461 4.347554 20 6 0 2.672411 9.404194 4.442850 21 6 0 3.087096 7.561453 6.294312 22 6 0 2.307780 6.889508 7.353874 23 6 0 1.028173 5.482486 8.855851 24 6 0 1.325808 6.727920 9.335114 25 6 0 0.937910 7.282066 10.646774 26 6 0 0.400822 6.470003 11.652970 27 6 0 0.030661 7.006971 12.875373 28 6 0 0.199822 8.375829 13.111725 29 6 0 0.742317 9.196084 12.116961 30 6 0 1.107120 8.648731 10.896919 31 6 0 -0.179956 8.936395 14.377775 32 1 0 4.258701 5.613566 0.402089 33 1 0 5.981543 8.834236 2.400712 34 1 0 0.846889 6.508611 4.651985 35 1 0 -0.458164 10.489135 4.741389 36 1 0 3.722813 8.338666 6.706018 37 1 0 0.461542 4.693794 9.328509 38 1 0 0.278746 5.404588 11.491270 39 1 0 -0.383122 6.371494 13.650023 40 1 0 0.874004 10.256036 12.302687 41 1 0 1.528129 9.277132 10.121283 42 1 0 5.324965 8.165700 4.797649 43 1 0 5.599283 6.415114 4.949492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188261 0.000000 3 F 5.975420 5.283235 0.000000 4 O 2.854145 4.945042 4.232377 0.000000 5 H 3.744470 5.129936 4.330842 0.977819 0.000000 6 N 7.610538 7.060197 4.029708 4.811726 4.098833 7 N 5.594457 6.047107 4.020499 2.741239 1.921506 8 N 5.649327 6.218611 2.980158 2.945878 2.502914 9 N 2.566544 5.584967 5.341370 4.209856 5.164886 10 N 9.357859 11.604444 12.253977 11.762828 12.730160 11 C 6.846356 6.566662 4.474468 4.010248 3.149167 12 C 6.916844 6.822404 3.007254 4.245028 3.750443 13 C 4.691658 6.152105 2.793099 2.416591 2.487033 14 C 3.363033 4.918877 2.994744 1.376983 1.906825 15 C 3.710857 3.695758 2.425497 2.487009 2.939584 16 C 3.594717 2.338236 3.601594 2.814480 3.168205 17 C 4.682527 1.341278 3.989131 4.144470 4.399871 18 C 5.585230 2.406954 3.564017 5.056084 5.351200 19 C 5.789477 3.576361 2.343421 4.862340 5.128875 20 C 5.117105 4.062671 1.351057 3.806105 4.068681 21 C 2.869454 4.859099 3.272679 2.401443 3.208892 22 C 1.742937 4.996776 4.688723 2.912802 3.870841 23 C 1.715099 5.974746 7.074622 4.522554 5.441051 24 C 2.543793 6.103447 6.661275 4.951511 5.917027 25 C 3.990564 7.097420 7.702960 6.407600 7.375249 26 C 4.708875 8.058483 9.048195 7.373604 8.331925 27 C 6.083946 9.112423 10.084695 8.707708 9.671473 28 C 6.769448 9.318052 9.958153 9.179400 10.147342 29 C 6.299595 8.510646 8.758886 8.431549 9.386542 30 C 4.982653 7.372948 7.549929 7.046594 8.000632 31 C 8.200851 10.565165 11.211894 10.607808 11.575436 32 H 7.357634 6.845305 5.439153 4.589619 3.644753 33 H 7.422599 7.292298 2.747362 4.936504 4.594805 34 H 3.026726 2.593131 4.475468 2.434419 2.787914 35 H 6.189546 2.682102 4.492987 6.019792 6.367408 36 H 3.735862 5.601364 3.072206 3.328582 4.060265 37 H 2.447282 6.568856 8.109414 5.294505 6.158277 38 H 4.436491 8.158469 9.397657 7.228477 8.158801 39 H 6.782578 9.923882 11.104976 9.500529 10.454104 40 H 7.123272 8.923084 8.888335 9.048141 9.982957 41 H 4.915909 6.878532 6.613211 6.597478 7.520607 42 H 5.280931 6.500692 2.262602 3.352368 3.521169 43 H 4.705710 6.982301 3.837326 2.602946 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625572 6.152780 0.000000 10 N 15.692316 14.241988 13.681336 7.618069 0.000000 11 C 1.354169 1.321302 2.090208 7.821258 15.423180 12 C 1.321408 2.200126 1.341515 7.201604 14.609855 13 C 3.610147 2.432271 1.452609 4.906816 12.360019 14 C 4.482835 2.875961 2.439846 3.780510 11.382387 15 C 4.939951 3.754921 3.294225 3.592540 10.950840 16 C 5.567017 4.248850 4.218089 4.001577 11.076247 17 C 6.188391 5.228530 5.172231 4.759738 11.240840 18 C 6.480336 5.909375 5.551295 4.993159 11.045245 19 C 5.720208 5.397852 4.773862 4.965358 11.291255 20 C 4.790562 4.292751 3.550322 4.489885 11.404049 21 C 5.789281 4.341405 3.766941 2.407524 9.951613 22 C 7.091384 5.398178 5.049643 1.301142 8.877149 23 C 9.195597 7.255107 7.183477 2.306171 7.770791 24 C 9.307868 7.569487 7.258467 1.376669 6.866863 25 C 10.636323 8.983055 8.586951 2.458409 5.391225 26 C 11.812579 10.040206 9.744180 3.736385 4.832167 27 C 13.047328 11.342777 10.980900 4.875605 3.509408 28 C 13.224815 11.694979 11.193749 5.074080 2.595322 29 C 12.192999 10.809207 10.209109 4.227286 3.511381 30 C 10.865994 9.435918 8.869641 2.843748 4.834318 31 C 14.584243 13.101578 12.564403 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177887 33 H 2.148647 3.228254 2.129892 7.348120 14.530756 34 H 5.852577 4.211132 4.460630 4.124684 11.207330 35 H 7.527442 6.992459 6.631727 5.388792 10.715882 36 H 6.043899 4.889511 4.045172 2.564766 9.716899 37 H 10.054826 8.032605 8.076625 3.348709 7.733645 38 H 11.852774 9.950866 9.786031 4.090296 5.633830 39 H 13.956599 12.179339 11.879779 5.838750 3.489605 40 H 12.511704 11.286169 10.589253 4.860614 3.493034 41 H 10.090115 8.811855 8.149815 2.474761 5.651827 42 H 3.932297 3.306859 2.067297 4.960687 12.152930 43 H 4.154908 2.790456 2.084615 5.115233 12.454169 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615602 1.517734 0.000000 15 C 4.680081 4.131132 2.687285 1.565049 0.000000 16 C 5.075404 5.052018 3.896610 2.591104 1.482717 17 C 5.831820 5.769955 4.997889 3.828724 2.454723 18 C 6.420083 5.923800 5.313464 4.369764 2.813792 19 C 5.880949 5.002150 4.510770 3.882128 2.425415 20 C 4.915465 3.924096 3.181871 2.683271 1.472572 21 C 5.488507 4.801297 2.599130 1.471723 1.581687 22 C 6.617469 6.182503 3.884518 2.622742 2.681125 23 C 8.507605 8.410284 6.087728 4.796095 4.887172 24 C 8.803027 8.386427 6.042516 4.837523 4.723837 25 C 10.203480 9.658064 7.322813 6.191119 5.953945 26 C 11.288795 10.873980 8.488821 7.335705 7.193046 27 C 12.581053 12.067138 9.696167 8.585987 8.361265 28 C 12.892432 12.178961 9.888094 8.853128 8.484789 29 C 11.961965 11.113198 8.913059 7.937712 7.470589 30 C 10.597485 9.809870 7.586686 6.568777 6.139906 31 C 14.289502 13.516056 11.248604 10.248158 9.840683 32 H 1.080144 3.134436 4.462589 4.877955 5.452580 33 H 3.148550 1.079562 2.878650 4.062501 4.430572 34 H 5.123581 5.452567 4.160395 2.760435 2.221624 35 H 7.487802 6.976948 6.342145 5.359616 3.797978 36 H 5.964513 4.904573 2.758843 2.181698 2.211476 37 H 9.279818 9.333730 7.032225 5.737958 5.863562 38 H 11.218098 10.984335 8.576804 7.390355 7.387637 39 H 13.432855 13.002719 10.603251 9.479054 9.310635 40 H 12.389228 11.395548 9.305748 8.417697 7.852777 41 H 9.921504 9.004401 6.888194 5.944417 5.410470 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901876 3.177162 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640368 3.725789 4.038873 3.620610 2.644914 22 C 3.104052 4.127100 4.621812 4.560533 3.864022 23 C 4.749548 5.578022 6.285460 6.595030 6.128449 24 C 4.827601 5.531173 5.927153 6.117622 5.736726 25 C 6.067514 6.585299 6.785120 7.002163 6.782373 26 C 7.181436 7.699281 8.009294 8.322422 8.108972 27 C 8.371878 8.778106 8.951661 9.268394 9.156034 28 C 8.607241 8.896189 8.841017 9.080239 9.073071 29 C 7.711368 7.960695 7.756667 7.893818 7.915842 30 C 6.402085 6.755968 6.652842 6.765500 6.684001 31 C 9.965077 10.178109 10.037143 10.281005 10.346863 32 H 5.610211 6.297469 7.014715 6.626613 5.763066 33 H 5.521739 6.145563 6.050693 4.955841 3.930081 34 H 1.082012 2.111381 3.399328 3.844317 3.429383 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378067 4.351441 3.677944 2.713047 37 H 5.576281 6.349188 7.144601 7.560276 7.137610 38 H 7.277436 7.885917 8.378630 8.743442 8.450248 39 H 9.256104 9.672052 9.917023 10.283984 10.163935 40 H 8.173647 8.321115 7.930473 7.993025 8.107831 41 H 5.810665 6.126935 5.869569 5.857325 5.793973 42 H 4.299661 5.241498 5.259017 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780041 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624252 5.707286 4.231643 32 H 6.315475 7.332220 9.050944 9.467977 10.897941 33 H 5.015768 6.466245 8.799939 8.613848 9.790046 34 H 2.970562 3.095075 4.331083 4.712659 6.045164 35 H 4.853015 5.237636 6.648648 6.199323 6.863518 36 H 1.085218 2.126523 4.476677 3.905418 4.939802 37 H 4.931871 3.482663 1.080052 2.210129 2.943450 38 H 6.288661 4.841488 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404963 40 H 6.946878 6.154670 5.889926 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216837 7.364736 43 H 3.071436 4.103669 6.084775 6.131404 7.412086 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243894 13.624957 12.745102 11.370407 33 H 11.060666 12.184844 12.180486 11.044724 9.796936 34 H 7.015288 8.278810 8.687485 7.934690 6.606590 35 H 8.041221 8.861496 8.658032 7.583679 6.612696 36 H 6.244987 7.312068 7.310673 6.236732 4.949913 37 H 2.926043 4.256370 5.285697 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609182 9.727381 9.769090 8.696821 7.431328 43 H 8.483138 9.704609 9.981014 9.093763 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469394 4.163579 0.000000 34 H 10.076683 5.522969 6.069714 0.000000 35 H 9.764647 8.052920 7.048921 4.189955 0.000000 36 H 8.628137 6.888605 4.887035 3.979835 5.095571 37 H 6.626181 9.743993 9.777937 5.031097 7.448054 38 H 4.584320 11.783618 11.265994 6.951077 8.482720 39 H 2.673876 14.058049 13.157547 9.082753 9.814497 40 H 2.675496 13.214876 11.231989 8.519223 7.681290 41 H 4.599063 10.739669 8.923916 6.167821 5.861533 42 H 11.075963 5.193385 2.573585 4.777062 6.232663 43 H 11.342354 4.808172 3.534764 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585518 2.283894 0.000000 39 H 8.303473 4.712071 2.456256 0.000000 40 H 6.566180 6.320949 4.954723 4.299458 0.000000 41 H 4.166700 4.772116 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825680 10.684847 8.972522 43 H 3.210386 6.966715 8.492593 10.558897 9.547273 41 42 43 41 H 0.000000 42 H 6.632671 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241885 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920446529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579494469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000073 -0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2275 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3265 327. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001164 -0.000000243 0.000000092 2 9 -0.000000169 -0.000001720 0.000000035 3 9 -0.000000966 0.000000805 -0.000000132 4 8 0.000000871 0.000000490 -0.000000006 5 1 0.000001129 0.000000472 0.000000113 6 7 0.000000006 0.000001465 -0.000000015 7 7 0.000000786 0.000000959 -0.000000007 8 7 0.000000482 0.000001390 0.000000121 9 7 0.000000188 -0.000000012 0.000000119 10 7 -0.000000824 -0.000001114 0.000000011 11 6 0.000000609 0.000001025 -0.000000027 12 6 -0.000000344 0.000001621 -0.000000135 13 6 0.000000098 0.000001409 -0.000000114 14 6 0.000000390 0.000000666 0.000000007 15 6 -0.000000125 -0.000000118 -0.000000040 16 6 -0.000000031 -0.000000647 0.000000014 17 6 -0.000000575 -0.000001212 -0.000000048 18 6 -0.000001163 -0.000000780 -0.000000039 19 6 -0.000001489 -0.000000533 -0.000000008 20 6 -0.000001085 0.000000280 -0.000000004 21 6 -0.000000082 0.000000503 0.000000019 22 6 0.000000346 0.000000127 -0.000000042 23 6 0.000000961 -0.000000559 0.000000038 24 6 0.000000518 -0.000000359 0.000000024 25 6 0.000000168 -0.000000584 0.000000018 26 6 0.000000596 -0.000000809 0.000000091 27 6 0.000000351 -0.000000979 0.000000033 28 6 -0.000000338 -0.000000794 0.000000043 29 6 -0.000000763 -0.000000542 -0.000000092 30 6 -0.000000521 -0.000000320 0.000000006 31 6 -0.000000655 -0.000000993 -0.000000118 32 1 0.000000983 0.000000881 0.000000066 33 1 -0.000000672 0.000001787 -0.000000064 34 1 0.000000557 -0.000000722 0.000000008 35 1 -0.000001491 -0.000001466 -0.000000088 36 1 -0.000000416 0.000000812 -0.000000017 37 1 0.000001534 -0.000000777 0.000000108 38 1 0.000001185 -0.000000804 0.000000095 39 1 0.000000706 -0.000001111 0.000000047 40 1 -0.000001315 -0.000000518 -0.000000077 41 1 -0.000000851 -0.000000238 -0.000000029 42 1 -0.000000285 0.000001547 -0.000000028 43 1 0.000000533 0.000001712 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 1.82D-11 DEPred=-2.92D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00178 0.00202 0.00514 0.01048 0.01177 Eigenvalues --- 0.01289 0.01548 0.01560 0.01671 0.01815 Eigenvalues --- 0.01862 0.01911 0.01942 0.02051 0.02100 Eigenvalues --- 0.02125 0.02156 0.02161 0.02192 0.02200 Eigenvalues --- 0.02214 0.02221 0.02240 0.02362 0.02419 Eigenvalues --- 0.02443 0.02516 0.02525 0.02599 0.02789 Eigenvalues --- 0.02975 0.03468 0.04350 0.04609 0.05235 Eigenvalues --- 0.05493 0.05787 0.06292 0.06680 0.07279 Eigenvalues --- 0.08107 0.08964 0.09235 0.10280 0.12176 Eigenvalues --- 0.12943 0.14754 0.15804 0.15864 0.15987 Eigenvalues --- 0.16000 0.16006 0.16014 0.16080 0.16112 Eigenvalues --- 0.16641 0.17498 0.18443 0.20384 0.20771 Eigenvalues --- 0.21985 0.22484 0.22786 0.22901 0.23856 Eigenvalues --- 0.23916 0.24367 0.24556 0.24922 0.25005 Eigenvalues --- 0.25038 0.25305 0.25954 0.26142 0.27958 Eigenvalues --- 0.29388 0.30017 0.30714 0.31188 0.32780 Eigenvalues --- 0.33146 0.33767 0.34392 0.34808 0.34984 Eigenvalues --- 0.35066 0.35092 0.35269 0.35310 0.35397 Eigenvalues --- 0.35422 0.35493 0.35612 0.35707 0.35830 Eigenvalues --- 0.36055 0.36390 0.36950 0.40256 0.41923 Eigenvalues --- 0.42375 0.42652 0.44065 0.45841 0.46375 Eigenvalues --- 0.46608 0.47548 0.48139 0.48830 0.50078 Eigenvalues --- 0.50537 0.51315 0.52363 0.52582 0.53043 Eigenvalues --- 0.54125 0.56303 0.56838 0.58017 0.60941 Eigenvalues --- 0.64747 0.67059 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.33919846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53024 0.46976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 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0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000022 0.000004 NO Predicted change in Energy=-1.807658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678180 5.265782 7.283566 2 9 0 -1.111017 8.029990 3.892777 3 9 0 3.897580 9.709775 3.962300 4 8 0 3.114823 5.645535 4.846766 5 1 0 3.305231 5.419892 3.914586 6 7 0 5.271692 7.433087 0.934576 7 7 0 4.407530 6.016291 2.458074 8 7 0 4.979575 7.079158 3.073176 9 7 0 2.051280 7.512393 8.467069 10 7 0 -0.486773 9.388464 15.400584 11 6 0 4.606373 6.279134 1.178538 12 6 0 5.483535 7.910210 2.148494 13 6 0 4.950066 7.183761 4.521714 14 6 0 3.545546 6.938749 5.042109 15 6 0 2.435114 8.036277 4.933709 16 6 0 1.072689 7.564826 4.587327 17 6 0 0.123242 8.443629 4.216092 18 6 0 0.363695 9.863853 4.398344 19 6 0 1.651375 10.255464 4.347538 20 6 0 2.672403 9.404199 4.442841 21 6 0 3.087076 7.561463 6.294308 22 6 0 2.307757 6.889518 7.353868 23 6 0 1.028141 5.482500 8.855840 24 6 0 1.325793 6.727927 9.335111 25 6 0 0.937907 7.282067 10.646777 26 6 0 0.400829 6.470000 11.652975 27 6 0 0.030680 7.006963 12.875384 28 6 0 0.199843 8.375819 13.111740 29 6 0 0.742330 9.196079 12.116974 30 6 0 1.107122 8.648731 10.896927 31 6 0 -0.179922 8.936380 14.377796 32 1 0 4.258747 5.613535 0.402107 33 1 0 5.981526 8.834246 2.400718 34 1 0 0.846886 6.508612 4.651956 35 1 0 -0.458176 10.489134 4.741355 36 1 0 3.722788 8.338679 6.706016 37 1 0 0.461503 4.693811 9.328496 38 1 0 0.278751 5.404586 11.491271 39 1 0 -0.383095 6.371483 13.650035 40 1 0 0.874019 10.256030 12.302703 41 1 0 1.528123 9.277136 10.121289 42 1 0 5.324957 8.165709 4.797658 43 1 0 5.599277 6.415125 4.949515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975418 5.283234 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129946 4.330849 0.977818 0.000000 6 N 7.610533 7.060186 4.029715 4.811720 4.098827 7 N 5.594460 6.047125 4.020518 2.741240 1.921505 8 N 5.649329 6.218613 2.980168 2.945877 2.502911 9 N 2.566544 5.584996 5.341372 4.209855 5.164887 10 N 9.357858 11.604514 12.253984 11.762826 12.730161 11 C 6.846354 6.566669 4.474485 4.010245 3.149163 12 C 6.916841 6.822389 3.007254 4.245023 3.750437 13 C 4.691664 6.152105 2.793102 2.416591 2.487030 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594708 2.338236 3.601594 2.814480 3.168212 17 C 4.682514 1.341278 3.989131 4.144471 4.399881 18 C 5.585215 2.406954 3.564017 5.056085 5.351210 19 C 5.789465 3.576360 2.343421 4.862340 5.128884 20 C 5.117098 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996784 4.688722 2.912801 3.870842 23 C 1.715099 5.974756 7.074621 4.522555 5.441052 24 C 2.543793 6.103476 6.661277 4.951510 5.917028 25 C 3.990563 7.097464 7.702964 6.407599 7.375250 26 C 4.708875 8.058531 9.048198 7.373601 8.331923 27 C 6.083946 9.112479 10.084699 8.707705 9.671472 28 C 6.769448 9.318113 9.958159 9.179398 10.147343 29 C 6.299594 8.510704 8.758892 8.431549 9.386545 30 C 4.982653 7.372998 7.549935 7.046595 8.000635 31 C 8.200850 10.565232 11.211901 10.607806 11.575437 32 H 7.357631 6.845320 5.439173 4.589616 3.644749 33 H 7.422596 7.292273 2.747349 4.936498 4.594798 34 H 3.026722 2.593131 4.475467 2.434418 2.787918 35 H 6.189528 2.682103 4.492988 6.019791 6.367417 36 H 3.735865 5.601364 3.072203 3.328582 4.060265 37 H 2.447283 6.568863 8.109413 5.294506 6.158279 38 H 4.436491 8.158512 9.397658 7.228472 8.158797 39 H 6.782578 9.923941 11.104980 9.500525 10.454101 40 H 7.123271 8.923143 8.888343 9.048142 9.982962 41 H 4.915908 6.878576 6.613218 6.597480 7.520612 42 H 5.280937 6.500692 2.262601 3.352369 3.521167 43 H 4.705718 6.982302 3.837328 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692316 14.241991 13.681331 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423185 12 C 1.321408 2.200126 1.341515 7.201599 14.609849 13 C 3.610147 2.432270 1.452609 4.906810 12.360006 14 C 4.482831 2.875966 2.439846 3.780509 11.382386 15 C 4.939946 3.754934 3.294228 3.592551 10.950859 16 C 5.567007 4.248863 4.218090 4.001599 11.076286 17 C 6.188383 5.228549 5.172235 4.759762 11.240893 18 C 6.480335 5.909397 5.551301 4.993179 11.045296 19 C 5.720211 5.397874 4.773870 4.965370 11.291288 20 C 4.790564 4.292771 3.550329 4.489893 11.404068 21 C 5.789279 4.341410 3.766943 2.407524 9.951612 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770791 24 C 9.307865 7.569489 7.258465 1.376669 6.866863 25 C 10.636321 8.983057 8.586948 2.458409 5.391225 26 C 11.812574 10.040204 9.744174 3.736384 4.832167 27 C 13.047324 11.342776 10.980894 4.875605 3.509407 28 C 13.224814 11.694981 11.193745 5.074080 2.595322 29 C 12.193001 10.809213 10.209108 4.227287 3.511381 30 C 10.865996 9.435924 8.869641 2.843749 4.834318 31 C 14.584243 13.101580 12.564399 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177897 33 H 2.148646 3.228254 2.129892 7.348112 14.530746 34 H 5.852561 4.211138 4.460626 4.124710 11.207372 35 H 7.527441 6.992481 6.631734 5.388813 10.715944 36 H 6.043899 4.889516 4.045174 2.564760 9.716891 37 H 10.054821 8.032607 8.076625 3.348709 7.733644 38 H 11.852766 9.950861 9.786023 4.090294 5.633830 39 H 13.956593 12.179336 11.879771 5.838749 3.489605 40 H 12.511708 11.286178 10.589253 4.860615 3.493034 41 H 10.090120 8.811864 8.149817 2.474763 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152916 43 H 4.154911 2.790449 2.084614 5.115219 12.454140 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680087 4.131123 2.687286 1.565048 0.000000 16 C 5.075408 5.052005 3.896610 2.591105 1.482717 17 C 5.831830 5.769943 4.997890 3.828725 2.454723 18 C 6.420099 5.923792 5.313465 4.369765 2.813793 19 C 5.880966 5.002145 4.510771 3.882127 2.425414 20 C 4.915479 3.924091 3.181873 2.683271 1.472572 21 C 5.488509 4.801293 2.599131 1.471724 1.581687 22 C 6.617469 6.182499 3.884517 2.622742 2.681128 23 C 8.507605 8.410280 6.087728 4.796096 4.887174 24 C 8.803028 8.386423 6.042511 4.837522 4.723846 25 C 10.203482 9.658059 7.322805 6.191119 5.953957 26 C 11.288793 10.873972 8.488810 7.335702 7.193058 27 C 12.581053 12.067131 9.696154 8.585984 8.361279 28 C 12.892435 12.178955 9.888082 8.853126 8.484805 29 C 11.961972 11.113194 8.913049 7.937713 7.470607 30 C 10.597491 9.809867 7.586679 6.568778 6.139922 31 C 14.289506 13.516050 11.248591 10.248156 9.840701 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123576 5.452551 4.160393 2.760435 2.221624 35 H 7.487818 6.976941 6.342146 5.359615 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032226 5.737960 5.863563 38 H 11.218092 10.984326 8.576792 7.390351 7.387647 39 H 13.432853 13.002710 10.603237 9.479051 9.310649 40 H 12.389238 11.395546 9.305740 8.417698 7.852796 41 H 9.921514 9.004401 6.888189 5.944419 5.410486 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104060 4.127106 4.621814 4.560532 3.864022 23 C 4.749555 5.578027 6.285461 6.595028 6.128449 24 C 4.827621 5.531195 5.927169 6.117631 5.736733 25 C 6.067541 6.585333 6.785149 7.002181 6.782385 26 C 7.181464 7.699317 8.009325 8.322440 8.108983 27 C 8.371910 8.778149 8.951699 9.268418 9.156048 28 C 8.607276 8.896236 8.841061 9.080267 9.073088 29 C 7.711402 7.960740 7.756709 7.893846 7.915859 30 C 6.402116 6.756007 6.652878 6.765523 6.684016 31 C 9.965114 10.178160 10.037190 10.281037 10.346881 32 H 5.610220 6.297485 7.014738 6.626637 5.763085 33 H 5.521718 6.145540 6.050672 4.955823 3.930065 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351438 3.677939 2.713043 37 H 5.576286 6.349191 7.144599 7.560273 7.137609 38 H 7.277460 7.885949 8.378657 8.743457 8.450257 39 H 9.256136 9.672096 9.917062 10.284008 10.163949 40 H 8.173683 8.321162 7.930519 7.993056 8.107851 41 H 5.810695 6.126971 5.869603 5.857348 5.793988 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031937 2.508899 1.400122 27 C 7.277333 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826463 7.727468 6.624252 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897946 33 H 5.015762 6.466239 8.799934 8.613841 9.790038 34 H 2.970566 3.095087 4.331097 4.712684 6.045196 35 H 4.853013 5.237637 6.648647 6.199340 6.863551 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288659 4.841487 2.741013 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946879 6.154671 5.889924 4.632301 3.404502 41 H 4.474333 3.737267 4.031204 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216833 7.364728 43 H 3.071435 4.103665 6.084772 6.131392 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243897 13.624965 12.745114 11.370418 33 H 11.060656 12.184833 12.180476 11.044716 9.796928 34 H 7.015321 8.278847 8.687524 7.934728 6.606625 35 H 8.041257 8.861541 8.658084 7.583730 6.612738 36 H 6.244980 7.312060 7.310665 6.236725 4.949907 37 H 2.926044 4.256371 5.285697 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727369 9.769078 8.696811 7.431320 43 H 8.483116 9.704584 9.980988 9.093741 7.780756 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076724 5.522968 6.069693 0.000000 35 H 9.764705 8.052944 7.048901 4.189956 0.000000 36 H 8.628129 6.888609 4.887032 3.979839 5.095568 37 H 6.626180 9.743991 9.777933 5.031108 7.448049 38 H 4.584320 11.783615 11.265983 6.951106 8.482750 39 H 2.673876 14.058050 13.157536 9.082790 9.814543 40 H 2.675496 13.214891 11.231982 8.519261 7.681345 41 H 4.599063 10.739682 8.923910 6.167853 5.861571 42 H 11.075950 5.193386 2.573586 4.777061 6.232664 43 H 11.342326 4.808168 3.534774 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585511 2.283899 0.000000 39 H 8.303465 4.712073 2.456256 0.000000 40 H 6.566173 6.320946 4.954723 4.299458 0.000000 41 H 4.166695 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825670 10.684834 8.972513 43 H 3.210385 6.966715 8.492571 10.558870 9.547251 41 42 43 41 H 0.000000 42 H 6.632666 0.000000 43 H 7.177232 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910750502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569798682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000035 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001309 -0.000000221 0.000000117 2 9 -0.000000248 -0.000001754 0.000000050 3 9 -0.000001205 0.000000764 -0.000000079 4 8 0.000000969 0.000000436 0.000000085 5 1 0.000001074 0.000000508 0.000000017 6 7 0.000000061 0.000001402 0.000000056 7 7 0.000000620 0.000001075 0.000000020 8 7 0.000000340 0.000001310 -0.000000033 9 7 -0.000000023 0.000000005 -0.000000134 10 7 -0.000000871 -0.000001127 -0.000000154 11 6 0.000000576 0.000001130 0.000000003 12 6 -0.000000160 0.000001538 -0.000000100 13 6 0.000000179 0.000001364 -0.000000001 14 6 0.000000319 0.000000662 0.000000054 15 6 -0.000000189 0.000000141 -0.000000075 16 6 -0.000000030 -0.000000619 -0.000000022 17 6 -0.000000475 -0.000001181 0.000000030 18 6 -0.000001211 -0.000001043 -0.000000043 19 6 -0.000001321 -0.000000285 -0.000000066 20 6 -0.000000906 0.000000139 -0.000000090 21 6 -0.000000028 0.000000449 0.000000022 22 6 0.000000417 0.000000111 0.000000037 23 6 0.000001077 -0.000000560 0.000000076 24 6 0.000000487 -0.000000343 0.000000070 25 6 0.000000182 -0.000000516 0.000000029 26 6 0.000000655 -0.000000773 0.000000037 27 6 0.000000296 -0.000001099 -0.000000031 28 6 -0.000000332 -0.000000892 -0.000000134 29 6 -0.000000696 -0.000000479 -0.000000193 30 6 -0.000000510 -0.000000440 -0.000000066 31 6 -0.000000716 -0.000000823 0.000000393 32 1 0.000000912 0.000000903 0.000000036 33 1 -0.000000631 0.000001785 -0.000000071 34 1 0.000000536 -0.000000750 0.000000062 35 1 -0.000001532 -0.000001400 -0.000000061 36 1 -0.000000401 0.000000757 -0.000000051 37 1 0.000001508 -0.000000810 0.000000128 38 1 0.000001178 -0.000000839 0.000000083 39 1 0.000000649 -0.000001107 0.000000088 40 1 -0.000001328 -0.000000456 -0.000000039 41 1 -0.000000809 -0.000000236 -0.000000018 42 1 -0.000000313 0.000001566 -0.000000046 43 1 0.000000590 0.000001707 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000082 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -3.91D-11 DEPred=-1.81D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00202 0.00338 0.00442 0.01030 0.01144 Eigenvalues --- 0.01281 0.01540 0.01563 0.01675 0.01816 Eigenvalues --- 0.01862 0.01902 0.01948 0.02044 0.02100 Eigenvalues --- 0.02127 0.02157 0.02161 0.02193 0.02202 Eigenvalues --- 0.02214 0.02220 0.02242 0.02352 0.02397 Eigenvalues --- 0.02451 0.02516 0.02523 0.02597 0.02863 Eigenvalues --- 0.02939 0.03469 0.04278 0.04638 0.05249 Eigenvalues --- 0.05484 0.05761 0.06272 0.06645 0.07232 Eigenvalues --- 0.08083 0.08850 0.09223 0.10224 0.12176 Eigenvalues --- 0.13023 0.14490 0.15784 0.15874 0.15986 Eigenvalues --- 0.16001 0.16006 0.16013 0.16061 0.16106 Eigenvalues --- 0.16569 0.17454 0.18409 0.20241 0.20817 Eigenvalues --- 0.21997 0.22488 0.22783 0.22907 0.23856 Eigenvalues --- 0.23919 0.24381 0.24500 0.24924 0.24966 Eigenvalues --- 0.25015 0.25250 0.25942 0.26035 0.28009 Eigenvalues --- 0.29312 0.30000 0.30762 0.31130 0.32749 Eigenvalues --- 0.33190 0.33816 0.34377 0.34815 0.34981 Eigenvalues --- 0.35065 0.35089 0.35275 0.35308 0.35398 Eigenvalues --- 0.35422 0.35499 0.35605 0.35706 0.35830 Eigenvalues --- 0.36051 0.36390 0.36973 0.40060 0.41929 Eigenvalues --- 0.42289 0.42622 0.44190 0.45848 0.46375 Eigenvalues --- 0.46564 0.47479 0.48112 0.48715 0.50046 Eigenvalues --- 0.50521 0.51247 0.52238 0.52633 0.52871 Eigenvalues --- 0.54117 0.56291 0.56835 0.58027 0.60889 Eigenvalues --- 0.64770 0.67009 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.34396196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02157011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000046 0.000004 NO Predicted change in Energy=-4.407532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678258 5.265747 7.283593 2 9 0 -1.111020 8.029999 3.892870 3 9 0 3.897587 9.709759 3.962292 4 8 0 3.114834 5.645523 4.846761 5 1 0 3.305210 5.419894 3.914571 6 7 0 5.271671 7.433108 0.934553 7 7 0 4.407467 6.016326 2.458040 8 7 0 4.979558 7.079162 3.073151 9 7 0 2.051304 7.512382 8.467070 10 7 0 -0.486871 9.388506 15.400527 11 6 0 4.606309 6.279178 1.178505 12 6 0 5.483543 7.910206 2.148475 13 6 0 4.950075 7.183746 4.521690 14 6 0 3.545562 6.938734 5.042106 15 6 0 2.435134 8.036266 4.933728 16 6 0 1.072699 7.564822 4.587372 17 6 0 0.123248 8.443631 4.216160 18 6 0 0.363712 9.863853 4.398411 19 6 0 1.651393 10.255459 4.347579 20 6 0 2.672419 9.404188 4.442859 21 6 0 3.087114 7.561443 6.294315 22 6 0 2.307802 6.889497 7.353879 23 6 0 1.028204 5.482472 8.855861 24 6 0 1.325825 6.727912 9.335117 25 6 0 0.937915 7.282064 10.646771 26 6 0 0.400822 6.470005 11.652968 27 6 0 0.030647 7.006979 12.875364 28 6 0 0.199798 8.375839 13.111708 29 6 0 0.742299 9.196091 12.116944 30 6 0 1.107116 8.648731 10.896909 31 6 0 -0.179996 8.936412 14.377752 32 1 0 4.258650 5.613603 0.402069 33 1 0 5.981571 8.834220 2.400708 34 1 0 0.846893 6.508610 4.652005 35 1 0 -0.458149 10.489137 4.741441 36 1 0 3.722835 8.338655 6.706019 37 1 0 0.461579 4.693778 9.328523 38 1 0 0.278753 5.404588 11.491273 39 1 0 -0.383140 6.371505 13.650014 40 1 0 0.873978 10.256044 12.302664 41 1 0 1.528129 9.277130 10.121273 42 1 0 5.324974 8.165689 4.797640 43 1 0 5.599289 6.415101 4.949471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188271 0.000000 3 F 5.975425 5.283233 0.000000 4 O 2.854143 4.945045 4.232376 0.000000 5 H 3.744469 5.129932 4.330835 0.977818 0.000000 6 N 7.610544 7.060217 4.029697 4.811733 4.098843 7 N 5.594454 6.047091 4.020473 2.741238 1.921506 8 N 5.649326 6.218615 2.980147 2.945880 2.502919 9 N 2.566544 5.584937 5.341372 4.209857 5.164885 10 N 9.357859 11.604364 12.253974 11.762831 12.730159 11 C 6.846359 6.566658 4.474444 4.010251 3.149172 12 C 6.916849 6.822428 3.007255 4.245035 3.750452 13 C 4.691654 6.152107 2.793099 2.416591 2.487036 14 C 3.363032 4.918878 2.994745 1.376983 1.906825 15 C 3.710863 3.695758 2.425497 2.487008 2.939578 16 C 3.594726 2.338236 3.601593 2.814482 3.168199 17 C 4.682536 1.341278 3.989130 4.144472 4.399866 18 C 5.585238 2.406954 3.564017 5.056085 5.351195 19 C 5.789484 3.576360 2.343421 4.862340 5.128869 20 C 5.117111 4.062671 1.351057 3.806105 4.068675 21 C 2.869454 4.859096 3.272684 2.401444 3.208891 22 C 1.742937 4.996766 4.688727 2.912802 3.870839 23 C 1.715099 5.974734 7.074625 4.522554 5.441049 24 C 2.543794 6.103417 6.661277 4.951511 5.917026 25 C 3.990564 7.097373 7.702961 6.407601 7.375247 26 C 4.708876 8.058434 9.048196 7.373607 8.331925 27 C 6.083946 9.112363 10.084695 8.707711 9.671474 28 C 6.769449 9.317984 9.958152 9.179402 10.147341 29 C 6.299595 8.510579 8.758884 8.431549 9.386538 30 C 4.982653 7.372891 7.549928 7.046594 8.000628 31 C 8.200851 10.565090 11.211892 10.607810 11.575435 32 H 7.357636 6.845292 5.439123 4.589621 3.644756 33 H 7.422606 7.292336 2.747382 4.936512 4.594814 34 H 3.026736 2.593131 4.475466 2.434421 2.787909 35 H 6.189553 2.682103 4.492987 6.019792 6.367402 36 H 3.735860 5.601359 3.072214 3.328583 4.060265 37 H 2.447282 6.568847 8.109417 5.294503 6.158275 38 H 4.436491 8.158429 9.397660 7.228482 8.158804 39 H 6.782578 9.923823 11.104977 9.500533 10.454106 40 H 7.123272 8.923011 8.888331 9.048140 9.982953 41 H 4.915908 6.878477 6.613209 6.597475 7.520601 42 H 5.280925 6.500695 2.262607 3.352368 3.521172 43 H 4.705702 6.982303 3.837328 2.602945 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192428 6.625567 6.152782 0.000000 10 N 15.692316 14.241984 13.681342 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821255 15.423174 12 C 1.321408 2.200126 1.341514 7.201609 14.609863 13 C 3.610147 2.432272 1.452609 4.906821 12.360034 14 C 4.482839 2.875954 2.439846 3.780511 11.382390 15 C 4.939954 3.754902 3.294221 3.592532 10.950824 16 C 5.567028 4.248832 4.218090 4.001560 11.076209 17 C 6.188405 5.228511 5.172233 4.759712 11.240778 18 C 6.480347 5.909354 5.551293 4.993133 11.045180 19 C 5.720212 5.397828 4.773857 4.965341 11.291211 20 C 4.790561 4.292728 3.550315 4.489877 11.404028 21 C 5.789284 4.341397 3.766941 2.407525 9.951614 22 C 7.091388 5.398173 5.049643 1.301142 8.877149 23 C 9.195603 7.255104 7.183478 2.306171 7.770792 24 C 9.307872 7.569483 7.258469 1.376669 6.866864 25 C 10.636326 8.983051 8.586953 2.458409 5.391226 26 C 11.812585 10.040206 9.744186 3.736386 4.832168 27 C 13.047332 11.342777 10.980907 4.875606 3.509408 28 C 13.224816 11.694975 11.193754 5.074081 2.595323 29 C 12.192998 10.809200 10.209111 4.227286 3.511381 30 C 10.865993 9.435910 8.869642 2.843747 4.834319 31 C 14.584244 13.101574 12.564409 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574497 16.177874 33 H 2.148647 3.228253 2.129892 7.348130 14.530770 34 H 5.852590 4.211118 4.460632 4.124668 11.207295 35 H 7.527453 6.992437 6.631725 5.388760 10.715798 36 H 6.043900 4.889505 4.045170 2.564771 9.716907 37 H 10.054832 8.032602 8.076625 3.348709 7.733645 38 H 11.852783 9.950870 9.786039 4.090297 5.633831 39 H 13.956605 12.179341 11.879787 5.838751 3.489606 40 H 12.511700 11.286159 10.589253 4.860613 3.493034 41 H 10.090111 8.811843 8.149813 2.474760 5.651827 42 H 3.932297 3.306858 2.067297 4.960690 12.152944 43 H 4.154905 2.790464 2.084615 5.115245 12.454198 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060493 3.615609 1.517734 0.000000 15 C 4.680071 4.131141 2.687284 1.565048 0.000000 16 C 5.075397 5.052035 3.896611 2.591105 1.482717 17 C 5.831812 5.769976 4.997891 3.828725 2.454723 18 C 6.420071 5.923818 5.313464 4.369764 2.813792 19 C 5.880932 5.002164 4.510769 3.882126 2.425414 20 C 4.915448 3.924105 3.181870 2.683270 1.472572 21 C 5.488503 4.801302 2.599130 1.471724 1.581687 22 C 6.617467 6.182509 3.884518 2.622742 2.681124 23 C 8.507606 8.410289 6.087728 4.796094 4.887171 24 C 8.803025 8.386433 6.042520 4.837523 4.723831 25 C 10.203477 9.658071 7.322821 6.191120 5.953935 26 C 11.288795 10.873988 8.488830 7.335707 7.193037 27 C 12.581052 12.067147 9.696178 8.585990 8.361254 28 C 12.892427 12.178968 9.888105 8.853129 8.484774 29 C 11.961956 11.113203 8.913068 7.937713 7.470574 30 C 10.597476 9.809874 7.586694 6.568777 6.139892 31 C 14.289496 13.516064 11.248618 10.248160 9.840668 32 H 1.080144 3.134436 4.462589 4.877952 5.452564 33 H 3.148550 1.079562 2.878649 4.062510 4.430592 34 H 5.123578 5.452583 4.160396 2.760436 2.221624 35 H 7.487790 6.976966 6.342143 5.359614 3.797977 36 H 5.964509 4.904576 2.758844 2.181699 2.211476 37 H 9.279820 9.333735 7.032223 5.737957 5.863562 38 H 11.218102 10.984345 8.576814 7.390359 7.387632 39 H 13.432857 13.002729 10.603264 9.479058 9.310624 40 H 12.389216 11.395552 9.305758 8.417697 7.852760 41 H 9.921492 9.004404 6.888200 5.944415 5.410455 42 H 4.144097 2.666175 1.086697 2.175198 2.895937 43 H 3.901880 3.177155 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725786 4.038869 3.620607 2.644915 22 C 3.104047 4.127092 4.621804 4.560528 3.864021 23 C 4.749543 5.578013 6.285452 6.595026 6.128449 24 C 4.827585 5.531149 5.927129 6.117607 5.736720 25 C 6.067490 6.585262 6.785083 7.002139 6.782362 26 C 7.181413 7.699244 8.009256 8.322397 8.108961 27 C 8.371850 8.778061 8.951614 9.268363 9.156020 28 C 8.607208 8.896136 8.840962 9.080202 9.073054 29 C 7.711333 7.960641 7.756610 7.893779 7.915823 30 C 6.402055 6.755921 6.652793 6.765467 6.683985 31 C 9.965041 10.178051 10.037082 10.280965 10.346844 32 H 5.610196 6.297452 7.014693 6.626588 5.763042 33 H 5.521766 6.145598 6.050728 4.955872 3.930106 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378063 4.351436 3.677941 2.713048 37 H 5.576278 6.349182 7.144596 7.560274 7.137611 38 H 7.277418 7.885888 8.378601 8.743423 8.450241 39 H 9.256077 9.672008 9.916977 10.283954 10.163922 40 H 8.173610 8.321057 7.930410 7.992982 8.107810 41 H 5.810635 6.126889 5.869519 5.857291 5.793956 42 H 4.299663 5.241500 5.259018 4.250281 2.948864 43 H 4.684335 5.885550 6.293554 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212491 4.271562 2.795904 29 C 6.486389 5.518873 4.950492 3.764434 2.421399 30 C 5.127032 4.133958 3.767931 2.485271 1.399635 31 C 8.826465 7.727469 6.624253 5.707287 4.231644 32 H 6.315469 7.332216 9.050943 9.467973 10.897934 33 H 5.015777 6.466254 8.799946 8.613857 9.790057 34 H 2.970561 3.095070 4.331078 4.712644 6.045141 35 H 4.853009 5.237626 6.648638 6.199293 6.863471 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931871 3.482662 1.080052 2.210129 2.943450 38 H 6.288663 4.841489 2.741011 2.737984 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946877 6.154670 5.889926 4.632301 3.404502 41 H 4.474329 3.737265 4.031206 2.675346 2.145878 42 H 2.759197 4.155281 6.490843 6.216840 7.364741 43 H 3.071438 4.103672 6.084776 6.131414 7.412102 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924722 13.243889 13.624947 12.745088 11.370394 33 H 11.060678 12.184856 12.180499 11.044735 9.796946 34 H 7.015266 8.278784 8.687454 7.934659 6.606562 35 H 8.041172 8.861436 8.657961 7.583607 6.612635 36 H 6.244992 7.312074 7.310680 6.236739 4.949919 37 H 2.926042 4.256370 5.285698 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609189 9.727391 9.769101 8.696830 7.431335 43 H 8.483157 9.704631 9.981038 9.093786 7.780793 31 32 33 34 35 31 C 0.000000 32 H 15.035370 0.000000 33 H 13.469407 4.163579 0.000000 34 H 10.076650 5.522960 6.069739 0.000000 35 H 9.764569 8.052899 7.048956 4.189956 0.000000 36 H 8.628145 6.888599 4.887042 3.979834 5.095563 37 H 6.626181 9.743993 9.777944 5.031093 7.448047 38 H 4.584320 11.783621 11.266006 6.951060 8.482682 39 H 2.673877 14.058047 13.157561 9.082728 9.814438 40 H 2.675496 13.214857 11.232000 8.519189 7.681210 41 H 4.599064 10.739651 8.923925 6.167794 5.861471 42 H 11.075976 5.193384 2.573585 4.777064 6.232662 43 H 11.342382 4.808179 3.534752 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585523 2.283893 0.000000 39 H 8.303480 4.712070 2.456256 0.000000 40 H 6.566187 6.320949 4.954723 4.299458 0.000000 41 H 4.166705 4.772117 4.293533 4.954555 2.478841 42 H 2.497734 7.499045 8.825687 10.684858 8.972533 43 H 3.210389 6.966715 8.492610 10.558921 9.547296 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177262 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241898 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2930402470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2589450114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000068 -0.000040 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000157 0.000000066 2 9 -0.000000224 -0.000001717 -0.000000003 3 9 -0.000000887 0.000000805 -0.000000145 4 8 0.000000815 0.000000552 0.000000225 5 1 0.000001166 0.000000478 -0.000000091 6 7 -0.000000066 0.000001365 0.000000135 7 7 0.000000848 0.000000862 -0.000000048 8 7 0.000000509 0.000001349 0.000000191 9 7 0.000000162 -0.000000040 0.000000115 10 7 -0.000000821 -0.000001137 0.000000030 11 6 0.000000644 0.000001075 -0.000000103 12 6 -0.000000396 0.000001773 -0.000000257 13 6 0.000000038 0.000001401 -0.000000107 14 6 0.000000451 0.000000688 -0.000000008 15 6 -0.000000312 -0.000000117 0.000000014 16 6 0.000000059 -0.000000714 0.000000025 17 6 -0.000000469 -0.000001147 -0.000000002 18 6 -0.000001186 -0.000000842 -0.000000060 19 6 -0.000001564 -0.000000495 -0.000000006 20 6 -0.000001054 0.000000216 0.000000025 21 6 -0.000000042 0.000000487 -0.000000092 22 6 0.000000298 0.000000127 -0.000000053 23 6 0.000000886 -0.000000575 0.000000103 24 6 0.000000539 -0.000000366 0.000000027 25 6 0.000000145 -0.000000659 0.000000023 26 6 0.000000567 -0.000000779 0.000000148 27 6 0.000000385 -0.000001020 -0.000000051 28 6 -0.000000334 -0.000000729 0.000000095 29 6 -0.000000760 -0.000000618 -0.000000126 30 6 -0.000000545 -0.000000213 0.000000071 31 6 -0.000000607 -0.000001005 -0.000000257 32 1 0.000001014 0.000000876 0.000000093 33 1 -0.000000657 0.000001804 -0.000000079 34 1 0.000000562 -0.000000689 0.000000041 35 1 -0.000001497 -0.000001449 -0.000000099 36 1 -0.000000376 0.000000788 -0.000000024 37 1 0.000001527 -0.000000768 0.000000118 38 1 0.000001193 -0.000000803 0.000000099 39 1 0.000000713 -0.000001117 0.000000053 40 1 -0.000001312 -0.000000517 -0.000000078 41 1 -0.000000857 -0.000000238 -0.000000010 42 1 -0.000000271 0.000001542 -0.000000042 43 1 0.000000516 0.000001726 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 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 0.000000234 RMS 0.000000072 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 6.37D-11 DEPred=-4.41D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00210 0.00514 0.01045 0.01168 Eigenvalues --- 0.01296 0.01549 0.01560 0.01668 0.01815 Eigenvalues --- 0.01863 0.01910 0.01945 0.02051 0.02100 Eigenvalues --- 0.02127 0.02157 0.02161 0.02193 0.02201 Eigenvalues --- 0.02214 0.02221 0.02242 0.02357 0.02414 Eigenvalues --- 0.02443 0.02516 0.02526 0.02596 0.02806 Eigenvalues --- 0.03023 0.03458 0.04332 0.04618 0.05261 Eigenvalues --- 0.05501 0.05801 0.06292 0.06703 0.07274 Eigenvalues --- 0.08114 0.08952 0.09238 0.10375 0.12184 Eigenvalues --- 0.12948 0.14873 0.15798 0.15868 0.15989 Eigenvalues --- 0.16001 0.16006 0.16016 0.16076 0.16114 Eigenvalues --- 0.16648 0.17527 0.18431 0.20257 0.20755 Eigenvalues --- 0.21988 0.22504 0.22805 0.22898 0.23854 Eigenvalues --- 0.23907 0.24377 0.24557 0.24923 0.24999 Eigenvalues --- 0.25051 0.25355 0.25957 0.26317 0.28025 Eigenvalues --- 0.29395 0.29993 0.30826 0.31297 0.32703 Eigenvalues --- 0.33181 0.33733 0.34390 0.34826 0.34988 Eigenvalues --- 0.35060 0.35097 0.35274 0.35313 0.35397 Eigenvalues --- 0.35423 0.35499 0.35609 0.35714 0.35829 Eigenvalues --- 0.36051 0.36418 0.36971 0.40168 0.41915 Eigenvalues --- 0.42282 0.42621 0.44044 0.45843 0.46398 Eigenvalues --- 0.46622 0.47555 0.48137 0.48830 0.50037 Eigenvalues --- 0.50580 0.51369 0.52382 0.52644 0.52989 Eigenvalues --- 0.54116 0.56324 0.56855 0.58032 0.60890 Eigenvalues --- 0.64790 0.67084 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.03831976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51637 0.48363 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 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 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0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000020 0.000004 NO Predicted change in Energy=-3.321453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678224 5.265763 7.283581 2 9 0 -1.111019 8.029997 3.892831 3 9 0 3.897584 9.709767 3.962295 4 8 0 3.114829 5.645529 4.846763 5 1 0 3.305220 5.419893 3.914578 6 7 0 5.271676 7.433097 0.934562 7 7 0 4.407497 6.016308 2.458056 8 7 0 4.979566 7.079159 3.073162 9 7 0 2.051295 7.512387 8.467070 10 7 0 -0.486832 9.388487 15.400551 11 6 0 4.606337 6.279156 1.178520 12 6 0 5.483536 7.910208 2.148482 13 6 0 4.950071 7.183752 4.521700 14 6 0 3.545556 6.938741 5.042107 15 6 0 2.435126 8.036272 4.933720 16 6 0 1.072695 7.564825 4.587353 17 6 0 0.123246 8.443632 4.216132 18 6 0 0.363705 9.863855 4.398383 19 6 0 1.651386 10.255462 4.347562 20 6 0 2.672413 9.404194 4.442851 21 6 0 3.087098 7.561452 6.294312 22 6 0 2.307783 6.889507 7.353874 23 6 0 1.028177 5.482485 8.855851 24 6 0 1.325812 6.727919 9.335115 25 6 0 0.937912 7.282065 10.646773 26 6 0 0.400827 6.470002 11.652971 27 6 0 0.030662 7.006971 12.875372 28 6 0 0.199817 8.375830 13.111722 29 6 0 0.742311 9.196085 12.116957 30 6 0 1.107118 8.648731 10.896917 31 6 0 -0.179966 8.936397 14.377770 32 1 0 4.258693 5.613568 0.402087 33 1 0 5.981547 8.834232 2.400709 34 1 0 0.846890 6.508613 4.651985 35 1 0 -0.458160 10.489138 4.741405 36 1 0 3.722816 8.338665 6.706017 37 1 0 0.461546 4.693793 9.328510 38 1 0 0.278755 5.404586 11.491272 39 1 0 -0.383119 6.371494 13.650023 40 1 0 0.873993 10.256038 12.302681 41 1 0 1.528125 9.277133 10.121280 42 1 0 5.324967 8.165698 4.797647 43 1 0 5.599284 6.415112 4.949490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188260 0.000000 3 F 5.975422 5.283233 0.000000 4 O 2.854144 4.945044 4.232377 0.000000 5 H 3.744470 5.129940 4.330841 0.977819 0.000000 6 N 7.610537 7.060201 4.029704 4.811726 4.098833 7 N 5.594456 6.047110 4.020496 2.741238 1.921505 8 N 5.649327 6.218616 2.980158 2.945879 2.502914 9 N 2.566544 5.584963 5.341373 4.209856 5.164886 10 N 9.357858 11.604426 12.253980 11.762829 12.730160 11 C 6.846355 6.566664 4.474463 4.010247 3.149166 12 C 6.916844 6.822409 3.007254 4.245028 3.750443 13 C 4.691658 6.152107 2.793100 2.416591 2.487033 14 C 3.363033 4.918878 2.994745 1.376983 1.906825 15 C 3.710858 3.695758 2.425497 2.487008 2.939584 16 C 3.594718 2.338236 3.601593 2.814481 3.168206 17 C 4.682526 1.341278 3.989130 4.144471 4.399874 18 C 5.585228 2.406954 3.564017 5.056085 5.351203 19 C 5.789475 3.576360 2.343421 4.862340 5.128876 20 C 5.117105 4.062670 1.351057 3.806105 4.068682 21 C 2.869454 4.859098 3.272682 2.401443 3.208892 22 C 1.742937 4.996773 4.688725 2.912802 3.870841 23 C 1.715099 5.974742 7.074624 4.522554 5.441050 24 C 2.543793 6.103442 6.661278 4.951510 5.917027 25 C 3.990563 7.097412 7.702963 6.407600 7.375248 26 C 4.708875 8.058476 9.048198 7.373604 8.331924 27 C 6.083946 9.112412 10.084698 8.707708 9.671473 28 C 6.769448 9.318038 9.958156 9.179400 10.147342 29 C 6.299594 8.510630 8.758889 8.431549 9.386541 30 C 4.982653 7.372935 7.549932 7.046594 8.000632 31 C 8.200850 10.565148 11.211897 10.607808 11.575436 32 H 7.357632 6.845307 5.439147 4.589617 3.644751 33 H 7.422600 7.292305 2.747364 4.936505 4.594805 34 H 3.026729 2.593131 4.475466 2.434419 2.787915 35 H 6.189542 2.682102 4.492988 6.019791 6.367410 36 H 3.735862 5.601361 3.072210 3.328582 4.060265 37 H 2.447283 6.568852 8.109415 5.294504 6.158277 38 H 4.436491 8.158465 9.397659 7.228477 8.158800 39 H 6.782578 9.923873 11.104979 9.500529 10.454104 40 H 7.123271 8.923065 8.888338 9.048141 9.982957 41 H 4.915908 6.878517 6.613214 6.597477 7.520606 42 H 5.280931 6.500694 2.262605 3.352369 3.521169 43 H 4.705709 6.982302 3.837328 2.602946 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625571 6.152781 0.000000 10 N 15.692316 14.241988 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423179 12 C 1.321408 2.200126 1.341515 7.201604 14.609858 13 C 3.610147 2.432271 1.452609 4.906817 12.360023 14 C 4.482834 2.875960 2.439846 3.780510 11.382389 15 C 4.939949 3.754919 3.294225 3.592540 10.950839 16 C 5.567017 4.248849 4.218091 4.001576 11.076241 17 C 6.188394 5.228532 5.172235 4.759734 11.240826 18 C 6.480341 5.909377 5.551299 4.993153 11.045229 19 C 5.720211 5.397853 4.773865 4.965354 11.291244 20 C 4.790562 4.292750 3.550323 4.489884 11.404045 21 C 5.789281 4.341404 3.766942 2.407525 9.951614 22 C 7.091384 5.398177 5.049643 1.301142 8.877149 23 C 9.195597 7.255106 7.183477 2.306171 7.770791 24 C 9.307868 7.569486 7.258467 1.376669 6.866863 25 C 10.636323 8.983054 8.586951 2.458409 5.391225 26 C 11.812579 10.040205 9.744181 3.736385 4.832168 27 C 13.047327 11.342776 10.980901 4.875605 3.509408 28 C 13.224814 11.694978 11.193751 5.074081 2.595323 29 C 12.192999 10.809207 10.209111 4.227287 3.511381 30 C 10.865994 9.435917 8.869643 2.843748 4.834318 31 C 14.584244 13.101578 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574501 16.177884 33 H 2.148647 3.228253 2.129892 7.348122 14.530761 34 H 5.852575 4.211130 4.460630 4.124686 11.207326 35 H 7.527447 6.992461 6.631731 5.388784 10.715860 36 H 6.043899 4.889510 4.045172 2.564766 9.716901 37 H 10.054825 8.032604 8.076625 3.348709 7.733644 38 H 11.852774 9.950865 9.786031 4.090296 5.633831 39 H 13.956599 12.179338 11.879780 5.838750 3.489606 40 H 12.511704 11.286169 10.589255 4.860614 3.493034 41 H 10.090115 8.811854 8.149816 2.474762 5.651828 42 H 3.932298 3.306859 2.067297 4.960687 12.152934 43 H 4.154909 2.790457 2.084615 5.115233 12.454173 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615603 1.517734 0.000000 15 C 4.680079 4.131132 2.687285 1.565048 0.000000 16 C 5.075403 5.052020 3.896611 2.591105 1.482717 17 C 5.831822 5.769959 4.997891 3.828725 2.454723 18 C 6.420086 5.923805 5.313465 4.369765 2.813792 19 C 5.880950 5.002154 4.510770 3.882127 2.425414 20 C 4.915464 3.924098 3.181871 2.683271 1.472572 21 C 5.488506 4.801297 2.599130 1.471724 1.581686 22 C 6.617467 6.182504 3.884518 2.622742 2.681125 23 C 8.507604 8.410284 6.087728 4.796095 4.887172 24 C 8.803026 8.386428 6.042516 4.837523 4.723837 25 C 10.203479 9.658065 7.322814 6.191120 5.953944 26 C 11.288793 10.873980 8.488821 7.335705 7.193046 27 C 12.581052 12.067139 9.696168 8.585987 8.361265 28 C 12.892430 12.178963 9.888096 8.853128 8.484787 29 C 11.961964 11.113200 8.913061 7.937713 7.470588 30 C 10.597483 9.809871 7.586688 6.568778 6.139904 31 C 14.289501 13.516058 11.248607 10.248159 9.840682 32 H 1.080144 3.134436 4.462588 4.877953 5.452576 33 H 3.148550 1.079562 2.878651 4.062502 4.430574 34 H 5.123578 5.452567 4.160395 2.760435 2.221624 35 H 7.487805 6.976954 6.342145 5.359615 3.797978 36 H 5.964513 4.904574 2.758844 2.181698 2.211476 37 H 9.279817 9.333731 7.032225 5.737958 5.863562 38 H 11.218096 10.984335 8.576803 7.390355 7.387638 39 H 13.432854 13.002720 10.603252 9.479054 9.310635 40 H 12.389226 11.395551 9.305752 8.417698 7.852775 41 H 9.921502 9.004403 6.888196 5.944418 5.410468 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901877 3.177162 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640368 3.725788 4.038870 3.620607 2.644913 22 C 3.104052 4.127098 4.621808 4.560529 3.864021 23 C 4.749548 5.578018 6.285455 6.595026 6.128449 24 C 4.827600 5.531168 5.927146 6.117617 5.736726 25 C 6.067511 6.585292 6.785111 7.002157 6.782372 26 C 7.181435 7.699275 8.009286 8.322416 8.108971 27 C 8.371875 8.778098 8.951651 9.268387 9.156032 28 C 8.607236 8.896178 8.841004 9.080230 9.073069 29 C 7.711362 7.960682 7.756651 7.893808 7.915839 30 C 6.402080 6.755957 6.652829 6.765491 6.683998 31 C 9.965071 10.178096 10.037127 10.280995 10.346860 32 H 5.610208 6.297469 7.014716 6.626613 5.763064 33 H 5.521742 6.145569 6.050700 4.955848 3.930085 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378065 4.351437 3.677940 2.713046 37 H 5.576280 6.349185 7.144597 7.560273 7.137610 38 H 7.277436 7.885915 8.378626 8.743438 8.450248 39 H 9.256102 9.672045 9.917014 10.283978 10.163934 40 H 8.173640 8.321100 7.930456 7.993013 8.107828 41 H 5.810660 6.126923 5.869554 5.857315 5.793970 42 H 4.299662 5.241499 5.259018 4.250281 2.948864 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486390 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624252 5.707287 4.231644 32 H 6.315473 7.332218 9.050942 9.467975 10.897938 33 H 5.015770 6.466247 8.799940 8.613850 9.790048 34 H 2.970563 3.095076 4.331085 4.712660 6.045164 35 H 4.853011 5.237631 6.648642 6.199314 6.863506 36 H 1.085218 2.126522 4.476677 3.905417 4.939803 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288661 4.841488 2.741011 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216837 7.364736 43 H 3.071436 4.103668 6.084774 6.131404 7.412087 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924722 13.243891 13.624954 12.745099 11.370404 33 H 11.060668 12.184846 12.180490 11.044728 9.796939 34 H 7.015288 8.278810 8.687483 7.934687 6.606588 35 H 8.041210 8.861482 8.658014 7.583659 6.612678 36 H 6.244987 7.312069 7.310674 6.236734 4.949915 37 H 2.926042 4.256370 5.285696 5.303291 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609182 9.727382 9.769092 8.696824 7.431330 43 H 8.483138 9.704610 9.981016 9.093766 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035379 0.000000 33 H 13.469398 4.163579 0.000000 34 H 10.076680 5.522964 6.069716 0.000000 35 H 9.764627 8.052922 7.048928 4.189956 0.000000 36 H 8.628139 6.888603 4.887037 3.979836 5.095566 37 H 6.626180 9.743990 9.777938 5.031098 7.448047 38 H 4.584320 11.783616 11.265995 6.951079 8.482713 39 H 2.673877 14.058046 13.157550 9.082753 9.814484 40 H 2.675496 13.214872 11.231994 8.519218 7.681267 41 H 4.599064 10.739666 8.923920 6.167818 5.861513 42 H 11.075967 5.193385 2.573586 4.777063 6.232663 43 H 11.342358 4.808174 3.534764 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585517 2.283895 0.000000 39 H 8.303474 4.712071 2.456256 0.000000 40 H 6.566183 6.320947 4.954723 4.299459 0.000000 41 H 4.166702 4.772115 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825679 10.684848 8.972526 43 H 3.210386 6.966714 8.492591 10.558897 9.547277 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241887 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2922030670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2581078558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000031 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001239 -0.000000230 0.000000138 2 9 -0.000000141 -0.000001735 0.000000062 3 9 -0.000001123 0.000000755 -0.000000090 4 8 0.000000941 0.000000370 0.000000040 5 1 0.000001071 0.000000524 0.000000076 6 7 0.000000116 0.000001454 0.000000036 7 7 0.000000640 0.000001076 0.000000058 8 7 0.000000393 0.000001352 -0.000000082 9 7 0.000000048 0.000000033 -0.000000079 10 7 -0.000000892 -0.000001067 0.000000005 11 6 0.000000559 0.000001069 0.000000009 12 6 -0.000000239 0.000001531 -0.000000023 13 6 0.000000169 0.000001359 -0.000000073 14 6 0.000000347 0.000000680 0.000000023 15 6 -0.000000086 0.000000097 -0.000000052 16 6 -0.000000071 -0.000000643 -0.000000040 17 6 -0.000000694 -0.000001137 -0.000000044 18 6 -0.000001073 -0.000000956 -0.000000037 19 6 -0.000001308 -0.000000488 -0.000000025 20 6 -0.000001093 0.000000368 -0.000000123 21 6 0.000000011 0.000000448 0.000000094 22 6 0.000000356 0.000000102 0.000000016 23 6 0.000001086 -0.000000583 0.000000053 24 6 0.000000463 -0.000000400 -0.000000005 25 6 0.000000195 -0.000000512 0.000000028 26 6 0.000000577 -0.000000793 0.000000162 27 6 0.000000357 -0.000000706 0.000000090 28 6 -0.000000396 -0.000000818 0.000000107 29 6 -0.000000868 -0.000000669 0.000000118 30 6 -0.000000506 -0.000000335 0.000000009 31 6 -0.000000509 -0.000001145 -0.000000364 32 1 0.000000918 0.000000889 0.000000017 33 1 -0.000000637 0.000001765 -0.000000081 34 1 0.000000536 -0.000000823 0.000000044 35 1 -0.000001535 -0.000001410 -0.000000037 36 1 -0.000000388 0.000000797 -0.000000047 37 1 0.000001524 -0.000000797 0.000000118 38 1 0.000001183 -0.000000856 0.000000067 39 1 0.000000699 -0.000001093 -0.000000000 40 1 -0.000001321 -0.000000526 -0.000000097 41 1 -0.000000816 -0.000000232 -0.000000057 42 1 -0.000000300 0.000001579 -0.000000037 43 1 0.000000569 0.000001707 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000065 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -4.50D-11 DEPred=-3.32D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00360 0.00431 0.01024 0.01154 Eigenvalues --- 0.01271 0.01546 0.01560 0.01678 0.01816 Eigenvalues --- 0.01863 0.01907 0.01954 0.02044 0.02100 Eigenvalues --- 0.02129 0.02157 0.02161 0.02193 0.02203 Eigenvalues --- 0.02215 0.02221 0.02242 0.02352 0.02386 Eigenvalues --- 0.02452 0.02516 0.02524 0.02599 0.02876 Eigenvalues --- 0.02974 0.03463 0.04257 0.04666 0.05246 Eigenvalues --- 0.05482 0.05755 0.06270 0.06635 0.07222 Eigenvalues --- 0.08077 0.08816 0.09223 0.10234 0.12184 Eigenvalues --- 0.13059 0.14464 0.15788 0.15873 0.15986 Eigenvalues --- 0.16000 0.16006 0.16016 0.16053 0.16112 Eigenvalues --- 0.16560 0.17473 0.18435 0.20198 0.20832 Eigenvalues --- 0.21998 0.22458 0.22805 0.22910 0.23860 Eigenvalues --- 0.23929 0.24383 0.24531 0.24924 0.24957 Eigenvalues --- 0.25023 0.25298 0.25950 0.26089 0.28059 Eigenvalues --- 0.29322 0.29989 0.30821 0.31117 0.32823 Eigenvalues --- 0.33180 0.33706 0.34370 0.34815 0.34976 Eigenvalues --- 0.35055 0.35086 0.35279 0.35308 0.35396 Eigenvalues --- 0.35423 0.35500 0.35604 0.35702 0.35832 Eigenvalues --- 0.36050 0.36409 0.36912 0.40133 0.41880 Eigenvalues --- 0.42387 0.42620 0.44115 0.45844 0.46312 Eigenvalues --- 0.46552 0.47468 0.48118 0.48777 0.50023 Eigenvalues --- 0.50550 0.51235 0.52237 0.52679 0.52891 Eigenvalues --- 0.54111 0.56290 0.56818 0.58043 0.60819 Eigenvalues --- 0.64768 0.66990 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.43346548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06257023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 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A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 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D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000029 0.000004 NO Predicted change in Energy=-2.208322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678268 5.265742 7.283597 2 9 0 -1.111023 8.030004 3.892889 3 9 0 3.897586 9.709756 3.962286 4 8 0 3.114835 5.645520 4.846759 5 1 0 3.305205 5.419894 3.914568 6 7 0 5.271672 7.433110 0.934550 7 7 0 4.407455 6.016333 2.458033 8 7 0 4.979557 7.079162 3.073147 9 7 0 2.051307 7.512380 8.467070 10 7 0 -0.486889 9.388514 15.400516 11 6 0 4.606299 6.279186 1.178500 12 6 0 5.483550 7.910203 2.148473 13 6 0 4.950076 7.183743 4.521687 14 6 0 3.545564 6.938732 5.042104 15 6 0 2.435136 8.036264 4.933729 16 6 0 1.072699 7.564822 4.587377 17 6 0 0.123248 8.443633 4.216174 18 6 0 0.363714 9.863854 4.398429 19 6 0 1.651395 10.255458 4.347590 20 6 0 2.672421 9.404186 4.442861 21 6 0 3.087119 7.561440 6.294315 22 6 0 2.307807 6.889494 7.353880 23 6 0 1.028214 5.482468 8.855864 24 6 0 1.325831 6.727910 9.335118 25 6 0 0.937917 7.282063 10.646769 26 6 0 0.400826 6.470005 11.652968 27 6 0 0.030646 7.006981 12.875362 28 6 0 0.199790 8.375842 13.111702 29 6 0 0.742289 9.196093 12.116937 30 6 0 1.107112 8.648732 10.896904 31 6 0 -0.180009 8.936418 14.377742 32 1 0 4.258634 5.613616 0.402061 33 1 0 5.981587 8.834212 2.400708 34 1 0 0.846893 6.508609 4.652008 35 1 0 -0.458143 10.489138 4.741467 36 1 0 3.722841 8.338651 6.706018 37 1 0 0.461591 4.693773 9.328527 38 1 0 0.278761 5.404587 11.491276 39 1 0 -0.383139 6.371508 13.650013 40 1 0 0.873964 10.256048 12.302654 41 1 0 1.528123 9.277131 10.121267 42 1 0 5.324977 8.165685 4.797637 43 1 0 5.599290 6.415097 4.949465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188273 0.000000 3 F 5.975428 5.283232 0.000000 4 O 2.854143 4.945048 4.232375 0.000000 5 H 3.744468 5.129932 4.330832 0.977818 0.000000 6 N 7.610548 7.060230 4.029692 4.811737 4.098846 7 N 5.594454 6.047088 4.020462 2.741237 1.921507 8 N 5.649327 6.218620 2.980143 2.945882 2.502921 9 N 2.566544 5.584925 5.341375 4.209858 5.164884 10 N 9.357859 11.604333 12.253975 11.762831 12.730158 11 C 6.846360 6.566662 4.474433 4.010253 3.149174 12 C 6.916852 6.822443 3.007256 4.245038 3.750456 13 C 4.691652 6.152110 2.793100 2.416591 2.487038 14 C 3.363032 4.918879 2.994745 1.376984 1.906824 15 C 3.710865 3.695758 2.425497 2.487008 2.939575 16 C 3.594730 2.338236 3.601592 2.814483 3.168196 17 C 4.682538 1.341278 3.989129 4.144474 4.399865 18 C 5.585238 2.406954 3.564017 5.056086 5.351193 19 C 5.789484 3.576360 2.343421 4.862340 5.128866 20 C 5.117113 4.062671 1.351057 3.806105 4.068672 21 C 2.869454 4.859094 3.272687 2.401444 3.208890 22 C 1.742937 4.996761 4.688729 2.912802 3.870839 23 C 1.715099 5.974729 7.074628 4.522554 5.441048 24 C 2.543794 6.103405 6.661280 4.951512 5.917026 25 C 3.990564 7.097356 7.702964 6.407602 7.375247 26 C 4.708876 8.058418 9.048199 7.373608 8.331926 27 C 6.083946 9.112343 10.084698 8.707712 9.671474 28 C 6.769449 9.317958 9.958154 9.179402 10.147340 29 C 6.299595 8.510552 8.758886 8.431549 9.386537 30 C 4.982653 7.372867 7.549930 7.046594 8.000627 31 C 8.200851 10.565061 11.211894 10.607810 11.575434 32 H 7.357638 6.845292 5.439110 4.589622 3.644757 33 H 7.422610 7.292356 2.747392 4.936516 4.594819 34 H 3.026742 2.593132 4.475465 2.434422 2.787905 35 H 6.189551 2.682103 4.492987 6.019791 6.367400 36 H 3.735859 5.601356 3.072219 3.328583 4.060266 37 H 2.447282 6.568844 8.109420 5.294503 6.158274 38 H 4.436492 8.158418 9.397663 7.228483 8.158805 39 H 6.782578 9.923804 11.104979 9.500534 10.454106 40 H 7.123271 8.922981 8.888333 9.048140 9.982951 41 H 4.915908 6.878452 6.613211 6.597475 7.520599 42 H 5.280923 6.500698 2.262611 3.352368 3.521173 43 H 4.705699 6.982305 3.837330 2.602944 2.706339 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625565 6.152782 0.000000 10 N 15.692317 14.241982 13.681343 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821254 15.423172 12 C 1.321408 2.200126 1.341514 7.201612 14.609866 13 C 3.610147 2.432272 1.452609 4.906823 12.360037 14 C 4.482841 2.875951 2.439846 3.780511 11.382390 15 C 4.939956 3.754894 3.294220 3.592530 10.950819 16 C 5.567034 4.248826 4.218091 4.001555 11.076197 17 C 6.188416 5.228506 5.172236 4.759702 11.240754 18 C 6.480357 5.909348 5.551296 4.993119 11.045152 19 C 5.720218 5.397821 4.773858 4.965332 11.291192 20 C 4.790563 4.292719 3.550314 4.489874 11.404020 21 C 5.789286 4.341394 3.766941 2.407525 9.951614 22 C 7.091390 5.398171 5.049643 1.301142 8.877149 23 C 9.195606 7.255103 7.183478 2.306171 7.770791 24 C 9.307874 7.569481 7.258469 1.376669 6.866863 25 C 10.636328 8.983049 8.586954 2.458409 5.391225 26 C 11.812587 10.040205 9.744187 3.736386 4.832168 27 C 13.047334 11.342776 10.980908 4.875606 3.509408 28 C 13.224817 11.694973 11.193755 5.074081 2.595322 29 C 12.192998 10.809197 10.209112 4.227286 3.511381 30 C 10.865993 9.435907 8.869643 2.843747 4.834318 31 C 14.584245 13.101572 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574494 16.177870 33 H 2.148647 3.228253 2.129891 7.348135 14.530775 34 H 5.852595 4.211112 4.460633 4.124666 11.207285 35 H 7.527464 6.992432 6.631728 5.388742 10.715760 36 H 6.043900 4.889502 4.045170 2.564771 9.716909 37 H 10.054835 8.032602 8.076625 3.348709 7.733645 38 H 11.852786 9.950870 9.786040 4.090297 5.633831 39 H 13.956608 12.179341 11.879789 5.838751 3.489606 40 H 12.511699 11.286155 10.589254 4.860613 3.493033 41 H 10.090111 8.811839 8.149813 2.474760 5.651827 42 H 3.932296 3.306858 2.067297 4.960691 12.152947 43 H 4.154904 2.790468 2.084615 5.115248 12.454206 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060492 3.615611 1.517734 0.000000 15 C 4.680066 4.131146 2.687283 1.565047 0.000000 16 C 5.075395 5.052043 3.896612 2.591105 1.482718 17 C 5.831814 5.769989 4.997892 3.828725 2.454723 18 C 6.420072 5.923830 5.313464 4.369763 2.813791 19 C 5.880929 5.002173 4.510769 3.882125 2.425414 20 C 4.915442 3.924111 3.181870 2.683270 1.472572 21 C 5.488502 4.801305 2.599130 1.471724 1.581687 22 C 6.617467 6.182512 3.884519 2.622742 2.681124 23 C 8.507607 8.410292 6.087728 4.796094 4.887171 24 C 8.803025 8.386436 6.042521 4.837523 4.723830 25 C 10.203476 9.658074 7.322822 6.191121 5.953933 26 C 11.288796 10.873991 8.488832 7.335708 7.193035 27 C 12.581052 12.067150 9.696181 8.585990 8.361251 28 C 12.892425 12.178971 9.888108 8.853130 8.484770 29 C 11.961954 11.113206 8.913072 7.937713 7.470569 30 C 10.597474 9.809877 7.586697 6.568778 6.139888 31 C 14.289494 13.516066 11.248621 10.248160 9.840663 32 H 1.080144 3.134436 4.462589 4.877950 5.452557 33 H 3.148550 1.079562 2.878648 4.062514 4.430601 34 H 5.123576 5.452590 4.160397 2.760436 2.221624 35 H 7.487791 6.976979 6.342143 5.359612 3.797976 36 H 5.964508 4.904577 2.758844 2.181699 2.211476 37 H 9.279821 9.333738 7.032223 5.737957 5.863563 38 H 11.218104 10.984348 8.576815 7.390360 7.387631 39 H 13.432858 13.002732 10.603266 9.479058 9.310622 40 H 12.389212 11.395554 9.305762 8.417697 7.852754 41 H 9.921488 9.004406 6.888202 5.944415 5.410450 42 H 4.144097 2.666175 1.086697 2.175198 2.895937 43 H 3.901882 3.177152 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725784 4.038865 3.620604 2.644914 22 C 3.104046 4.127087 4.621797 4.560523 3.864021 23 C 4.749543 5.578009 6.285446 6.595022 6.128449 24 C 4.827581 5.531139 5.927117 6.117599 5.736719 25 C 6.067483 6.585248 6.785065 7.002128 6.782359 26 C 7.181408 7.699231 8.009240 8.322387 8.108959 27 C 8.371843 8.778045 8.951595 9.268350 9.156016 28 C 8.607197 8.896116 8.840938 9.080186 9.073048 29 C 7.711322 7.960619 7.756584 7.893762 7.915817 30 C 6.402045 6.755902 6.652770 6.765451 6.683979 31 C 9.965029 10.178029 10.037055 10.280947 10.346837 32 H 5.610191 6.297449 7.014690 6.626582 5.763034 33 H 5.521779 6.145616 6.050747 4.955890 3.930119 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480043 4.378060 4.351430 3.677937 2.713047 37 H 5.576278 6.349180 7.144592 7.560272 7.137612 38 H 7.277415 7.885879 8.378589 8.743416 8.450240 39 H 9.256070 9.671993 9.916959 10.283942 10.163918 40 H 8.173597 8.321032 7.930381 7.992962 8.107803 41 H 5.810624 6.126868 5.869494 5.857275 5.793950 42 H 4.299664 5.241502 5.259018 4.250282 2.948865 43 H 4.684336 5.885551 6.293554 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212491 4.271562 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127032 4.133958 3.767930 2.485271 1.399635 31 C 8.826465 7.727468 6.624252 5.707287 4.231643 32 H 6.315467 7.332215 9.050944 9.467972 10.897932 33 H 5.015782 6.466258 8.799950 8.613862 9.790062 34 H 2.970562 3.095070 4.331079 4.712642 6.045137 35 H 4.853003 5.237616 6.648628 6.199276 6.863447 36 H 1.085218 2.126523 4.476677 3.905421 4.939808 37 H 4.931871 3.482662 1.080052 2.210129 2.943450 38 H 6.288663 4.841490 2.741011 2.737984 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946877 6.154670 5.889926 4.632301 3.404502 41 H 4.474329 3.737264 4.031206 2.675346 2.145878 42 H 2.759197 4.155280 6.490842 6.216840 7.364743 43 H 3.071438 4.103672 6.084775 6.131416 7.412106 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243888 13.624943 12.745083 11.370389 33 H 11.060682 12.184861 12.180504 11.044741 9.796952 34 H 7.015263 8.278779 8.687447 7.934651 6.606555 35 H 8.041151 8.861409 8.657929 7.583571 6.612603 36 H 6.244993 7.312075 7.310681 6.236741 4.949921 37 H 2.926042 4.256370 5.285697 5.303293 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609190 9.727392 9.769103 8.696833 7.431337 43 H 8.483160 9.704636 9.981044 9.093792 7.780799 31 32 33 34 35 31 C 0.000000 32 H 15.035366 0.000000 33 H 13.469412 4.163579 0.000000 34 H 10.076641 5.522955 6.069750 0.000000 35 H 9.764533 8.052897 7.048975 4.189956 0.000000 36 H 8.628147 6.888596 4.887045 3.979835 5.095555 37 H 6.626180 9.743994 9.777948 5.031095 7.448039 38 H 4.584319 11.783623 11.266010 6.951060 8.482665 39 H 2.673876 14.058047 13.157565 9.082724 9.814412 40 H 2.675495 13.214850 11.232006 8.519179 7.681171 41 H 4.599063 10.739645 8.923931 6.167786 5.861438 42 H 11.075979 5.193384 2.573584 4.777065 6.232661 43 H 11.342389 4.808182 3.534746 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585523 2.283893 0.000000 39 H 8.303481 4.712070 2.456256 0.000000 40 H 6.566190 6.320949 4.954723 4.299458 0.000000 41 H 4.166708 4.772117 4.293533 4.954555 2.478841 42 H 2.497734 7.499044 8.825687 10.684859 8.972536 43 H 3.210390 6.966713 8.492612 10.558925 9.547304 41 42 43 41 H 0.000000 42 H 6.632680 0.000000 43 H 7.177268 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241902 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2933755582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2592803112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000039 -0.000024 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2312 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2504 856. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001251 -0.000000133 0.000000035 2 9 -0.000000265 -0.000001720 -0.000000024 3 9 -0.000000977 0.000000789 -0.000000115 4 8 0.000000842 0.000000562 0.000000256 5 1 0.000001173 0.000000484 -0.000000107 6 7 -0.000000132 0.000001345 0.000000132 7 7 0.000000888 0.000000848 -0.000000045 8 7 0.000000421 0.000001286 0.000000195 9 7 0.000000137 -0.000000037 0.000000082 10 7 -0.000000827 -0.000001146 0.000000023 11 6 0.000000710 0.000001132 -0.000000101 12 6 -0.000000361 0.000001774 -0.000000308 13 6 0.000000053 0.000001415 -0.000000064 14 6 0.000000385 0.000000602 0.000000008 15 6 -0.000000316 0.000000016 0.000000030 16 6 0.000000057 -0.000000724 0.000000046 17 6 -0.000000378 -0.000001178 0.000000055 18 6 -0.000001267 -0.000000873 -0.000000100 19 6 -0.000001538 -0.000000436 -0.000000014 20 6 -0.000000918 0.000000131 0.000000025 21 6 -0.000000041 0.000000506 -0.000000157 22 6 0.000000308 0.000000113 -0.000000032 23 6 0.000000877 -0.000000579 0.000000130 24 6 0.000000546 -0.000000356 0.000000053 25 6 0.000000137 -0.000000660 0.000000007 26 6 0.000000593 -0.000000817 0.000000121 27 6 0.000000360 -0.000001160 -0.000000094 28 6 -0.000000349 -0.000000703 0.000000128 29 6 -0.000000692 -0.000000558 -0.000000230 30 6 -0.000000546 -0.000000204 0.000000028 31 6 -0.000000628 -0.000000935 -0.000000116 32 1 0.000001014 0.000000884 0.000000115 33 1 -0.000000664 0.000001818 -0.000000077 34 1 0.000000568 -0.000000644 0.000000060 35 1 -0.000001505 -0.000001435 -0.000000112 36 1 -0.000000382 0.000000737 -0.000000035 37 1 0.000001509 -0.000000760 0.000000113 38 1 0.000001189 -0.000000785 0.000000094 39 1 0.000000700 -0.000001129 0.000000069 40 1 -0.000001308 -0.000000498 -0.000000073 41 1 -0.000000859 -0.000000250 0.000000011 42 1 -0.000000283 0.000001538 -0.000000052 43 1 0.000000519 0.000001742 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 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 0.000000267 RMS 0.000000078 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 9.00D-11 DEPred=-2.21D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00208 0.00510 0.01039 0.01169 Eigenvalues --- 0.01296 0.01548 0.01560 0.01664 0.01815 Eigenvalues --- 0.01864 0.01912 0.01948 0.02052 0.02100 Eigenvalues --- 0.02129 0.02157 0.02161 0.02193 0.02201 Eigenvalues --- 0.02214 0.02221 0.02242 0.02357 0.02406 Eigenvalues --- 0.02442 0.02516 0.02525 0.02599 0.02826 Eigenvalues --- 0.03044 0.03452 0.04324 0.04643 0.05252 Eigenvalues --- 0.05507 0.05814 0.06291 0.06718 0.07264 Eigenvalues --- 0.08119 0.08907 0.09241 0.10369 0.12168 Eigenvalues --- 0.12965 0.14952 0.15791 0.15864 0.15987 Eigenvalues --- 0.16001 0.16007 0.16018 0.16074 0.16120 Eigenvalues --- 0.16650 0.17521 0.18452 0.20234 0.20776 Eigenvalues --- 0.21986 0.22503 0.22803 0.22899 0.23854 Eigenvalues --- 0.23911 0.24382 0.24545 0.24925 0.24988 Eigenvalues --- 0.25060 0.25403 0.25957 0.26411 0.28063 Eigenvalues --- 0.29346 0.29977 0.30824 0.31309 0.32726 Eigenvalues --- 0.33190 0.33651 0.34389 0.34816 0.34988 Eigenvalues --- 0.35059 0.35095 0.35281 0.35315 0.35397 Eigenvalues --- 0.35424 0.35504 0.35610 0.35712 0.35831 Eigenvalues --- 0.36052 0.36448 0.36906 0.40307 0.41893 Eigenvalues --- 0.42302 0.42612 0.43837 0.45843 0.46335 Eigenvalues --- 0.46620 0.47585 0.48143 0.48843 0.49984 Eigenvalues --- 0.50589 0.51364 0.52403 0.52696 0.53010 Eigenvalues --- 0.54127 0.56346 0.56854 0.58035 0.60815 Eigenvalues --- 0.64794 0.67084 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.23888461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41730 0.58270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53509 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000016 0.000004 NO Predicted change in Energy=-3.070767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678245 5.265754 7.283588 2 9 0 -1.111021 8.030004 3.892861 3 9 0 3.897585 9.709762 3.962288 4 8 0 3.114830 5.645526 4.846760 5 1 0 3.305214 5.419894 3.914573 6 7 0 5.271673 7.433101 0.934556 7 7 0 4.407480 6.016316 2.458046 8 7 0 4.979563 7.079159 3.073155 9 7 0 2.051301 7.512384 8.467070 10 7 0 -0.486861 9.388498 15.400534 11 6 0 4.606320 6.279166 1.178511 12 6 0 5.483541 7.910205 2.148476 13 6 0 4.950073 7.183748 4.521694 14 6 0 3.545560 6.938737 5.042105 15 6 0 2.435131 8.036269 4.933724 16 6 0 1.072697 7.564826 4.587365 17 6 0 0.123247 8.443635 4.216154 18 6 0 0.363710 9.863857 4.398407 19 6 0 1.651391 10.255461 4.347576 20 6 0 2.672417 9.404191 4.442856 21 6 0 3.087108 7.561447 6.294313 22 6 0 2.307795 6.889502 7.353877 23 6 0 1.028194 5.482477 8.855857 24 6 0 1.325821 6.727915 9.335116 25 6 0 0.937915 7.282064 10.646771 26 6 0 0.400829 6.470003 11.652970 27 6 0 0.030657 7.006975 12.875367 28 6 0 0.199804 8.375835 13.111712 29 6 0 0.742298 9.196089 12.116947 30 6 0 1.107113 8.648732 10.896910 31 6 0 -0.179988 8.936406 14.377756 32 1 0 4.258667 5.613585 0.402077 33 1 0 5.981563 8.834222 2.400706 34 1 0 0.846891 6.508613 4.651996 35 1 0 -0.458151 10.489140 4.741437 36 1 0 3.722829 8.338659 6.706017 37 1 0 0.461567 4.693784 9.328517 38 1 0 0.278762 5.404585 11.491275 39 1 0 -0.383126 6.371499 13.650018 40 1 0 0.873975 10.256043 12.302667 41 1 0 1.528121 9.277133 10.121273 42 1 0 5.324972 8.165692 4.797641 43 1 0 5.599287 6.415105 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188266 0.000000 3 F 5.975425 5.283232 0.000000 4 O 2.854143 4.945046 4.232376 0.000000 5 H 3.744469 5.129939 4.330837 0.977819 0.000000 6 N 7.610540 7.060216 4.029698 4.811729 4.098837 7 N 5.594454 6.047106 4.020482 2.741238 1.921505 8 N 5.649326 6.218621 2.980152 2.945880 2.502917 9 N 2.566544 5.584944 5.341375 4.209857 5.164885 10 N 9.357858 11.604379 12.253980 11.762829 12.730159 11 C 6.846356 6.566667 4.474451 4.010249 3.149168 12 C 6.916847 6.822425 3.007254 4.245032 3.750448 13 C 4.691655 6.152109 2.793100 2.416591 2.487035 14 C 3.363032 4.918879 2.994746 1.376983 1.906825 15 C 3.710861 3.695759 2.425497 2.487008 2.939581 16 C 3.594723 2.338236 3.601592 2.814482 3.168204 17 C 4.682531 1.341278 3.989130 4.144473 4.399873 18 C 5.585232 2.406954 3.564017 5.056085 5.351201 19 C 5.789479 3.576360 2.343421 4.862339 5.128873 20 C 5.117109 4.062671 1.351057 3.806105 4.068678 21 C 2.869454 4.859095 3.272685 2.401444 3.208892 22 C 1.742937 4.996766 4.688728 2.912802 3.870840 23 C 1.715099 5.974735 7.074627 4.522553 5.441049 24 C 2.543793 6.103423 6.661280 4.951510 5.917026 25 C 3.990564 7.097384 7.702966 6.407601 7.375248 26 C 4.708875 8.058448 9.048200 7.373605 8.331925 27 C 6.083946 9.112378 10.084700 8.707709 9.671473 28 C 6.769448 9.317998 9.958158 9.179401 10.147341 29 C 6.299594 8.510590 8.758890 8.431549 9.386540 30 C 4.982653 7.372900 7.549934 7.046594 8.000630 31 C 8.200850 10.565104 11.211898 10.607809 11.575435 32 H 7.357633 6.845305 5.439131 4.589618 3.644752 33 H 7.422604 7.292327 2.747375 4.936509 4.594810 34 H 3.026735 2.593132 4.475465 2.434421 2.787912 35 H 6.189546 2.682103 4.492988 6.019791 6.367408 36 H 3.735860 5.601359 3.072216 3.328583 4.060265 37 H 2.447283 6.568847 8.109418 5.294503 6.158275 38 H 4.436491 8.158444 9.397662 7.228479 8.158802 39 H 6.782578 9.923839 11.104981 9.500531 10.454104 40 H 7.123271 8.923021 8.888339 9.048141 9.982955 41 H 4.915908 6.878482 6.613216 6.597477 7.520603 42 H 5.280927 6.500696 2.262608 3.352369 3.521171 43 H 4.705703 6.982304 3.837329 2.602946 2.706335 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625569 6.152782 0.000000 10 N 15.692317 14.241986 13.681342 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821255 15.423176 12 C 1.321408 2.200126 1.341514 7.201608 14.609862 13 C 3.610147 2.432272 1.452609 4.906819 12.360030 14 C 4.482837 2.875957 2.439846 3.780511 11.382389 15 C 4.939953 3.754911 3.294225 3.592535 10.950829 16 C 5.567025 4.248842 4.218093 4.001566 11.076219 17 C 6.188405 5.228525 5.172239 4.759717 11.240790 18 C 6.480350 5.909369 5.551300 4.993136 11.045190 19 C 5.720216 5.397842 4.773864 4.965343 11.291218 20 C 4.790563 4.292739 3.550321 4.489880 11.404034 21 C 5.789283 4.341400 3.766942 2.407525 9.951614 22 C 7.091386 5.398174 5.049643 1.301142 8.877149 23 C 9.195599 7.255104 7.183478 2.306171 7.770790 24 C 9.307870 7.569484 7.258468 1.376669 6.866863 25 C 10.636325 8.983052 8.586953 2.458409 5.391225 26 C 11.812582 10.040205 9.744184 3.736386 4.832167 27 C 13.047330 11.342776 10.980905 4.875606 3.509407 28 C 13.224816 11.694976 11.193753 5.074081 2.595322 29 C 12.193000 10.809203 10.209113 4.227287 3.511381 30 C 10.865994 9.435913 8.869644 2.843748 4.834318 31 C 14.584244 13.101575 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574498 16.177877 33 H 2.148647 3.228253 2.129892 7.348128 14.530769 34 H 5.852584 4.211125 4.460633 4.124676 11.207305 35 H 7.527457 6.992453 6.631732 5.388763 10.715809 36 H 6.043900 4.889507 4.045172 2.564769 9.716906 37 H 10.054828 8.032602 8.076625 3.348709 7.733643 38 H 11.852778 9.950866 9.786034 4.090296 5.633830 39 H 13.956602 12.179339 11.879784 5.838751 3.489606 40 H 12.511703 11.286164 10.589256 4.860614 3.493034 41 H 10.090114 8.811849 8.149817 2.474761 5.651827 42 H 3.932297 3.306859 2.067297 4.960689 12.152941 43 H 4.154908 2.790461 2.084615 5.115238 12.454188 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060493 3.615606 1.517734 0.000000 15 C 4.680075 4.131138 2.687284 1.565048 0.000000 16 C 5.075401 5.052030 3.896612 2.591105 1.482718 17 C 5.831822 5.769973 4.997892 3.828725 2.454723 18 C 6.420084 5.923817 5.313465 4.369764 2.813792 19 C 5.880944 5.002164 4.510770 3.882126 2.425414 20 C 4.915456 3.924104 3.181871 2.683270 1.472572 21 C 5.488504 4.801300 2.599130 1.471724 1.581686 22 C 6.617467 6.182507 3.884518 2.622742 2.681124 23 C 8.507604 8.410287 6.087727 4.796095 4.887172 24 C 8.803025 8.386432 6.042518 4.837523 4.723834 25 C 10.203478 9.658069 7.322818 6.191120 5.953939 26 C 11.288794 10.873985 8.488826 7.335706 7.193041 27 C 12.581051 12.067144 9.696173 8.585989 8.361258 28 C 12.892428 12.178967 9.888102 8.853129 8.484779 29 C 11.961960 11.113203 8.913067 7.937714 7.470579 30 C 10.597480 9.809875 7.586693 6.568778 6.139897 31 C 14.289498 13.516062 11.248614 10.248159 9.840672 32 H 1.080144 3.134436 4.462589 4.877952 5.452570 33 H 3.148550 1.079562 2.878650 4.062507 4.430586 34 H 5.123578 5.452577 4.160396 2.760436 2.221624 35 H 7.487803 6.976966 6.342144 5.359614 3.797977 36 H 5.964511 4.904576 2.758844 2.181699 2.211476 37 H 9.279818 9.333733 7.032223 5.737958 5.863563 38 H 11.218099 10.984340 8.576807 7.390357 7.387635 39 H 13.432855 13.002725 10.603258 9.479056 9.310629 40 H 12.389221 11.395554 9.305758 8.417698 7.852765 41 H 9.921497 9.004406 6.888200 5.944417 5.410459 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901879 3.177159 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725785 4.038867 3.620605 2.644914 22 C 3.104049 4.127092 4.621802 4.560526 3.864021 23 C 4.749545 5.578013 6.285450 6.595024 6.128449 24 C 4.827591 5.531153 5.927132 6.117608 5.736723 25 C 6.067498 6.585270 6.785089 7.002143 6.782366 26 C 7.181422 7.699254 8.009264 8.322402 8.108966 27 C 8.371860 8.778072 8.951624 9.268369 9.156026 28 C 8.607217 8.896146 8.840971 9.080208 9.073060 29 C 7.711342 7.960650 7.756617 7.893785 7.915829 30 C 6.402062 6.755929 6.652799 6.765471 6.683990 31 C 9.965050 10.178062 10.037091 10.280971 10.346849 32 H 5.610204 6.297465 7.014710 6.626603 5.763053 33 H 5.521758 6.145590 6.050721 4.955866 3.930100 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378062 4.351433 3.677938 2.713047 37 H 5.576279 6.349182 7.144594 7.560272 7.137611 38 H 7.277427 7.885898 8.378609 8.743428 8.450245 39 H 9.256087 9.672020 9.916988 10.283961 10.163927 40 H 8.173618 8.321065 7.930417 7.992987 8.107816 41 H 5.810641 6.126894 5.869523 5.857294 5.793961 42 H 4.299663 5.241500 5.259018 4.250281 2.948864 43 H 4.684336 5.885551 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780041 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315471 7.332216 9.050941 9.467973 10.897935 33 H 5.015775 6.466252 8.799944 8.613855 9.790055 34 H 2.970562 3.095073 4.331082 4.712651 6.045150 35 H 4.853006 5.237623 6.648635 6.199295 6.863476 36 H 1.085218 2.126523 4.476677 3.905419 4.939806 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741011 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404962 40 H 6.946879 6.154670 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675347 2.145878 42 H 2.759198 4.155281 6.490844 6.216839 7.364740 43 H 3.071436 4.103669 6.084773 6.131408 7.412094 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243889 13.624949 12.745092 11.370398 33 H 11.060674 12.184853 12.180497 11.044735 9.796946 34 H 7.015276 8.278795 8.687465 7.934668 6.606571 35 H 8.041181 8.861446 8.657971 7.583614 6.612640 36 H 6.244990 7.312072 7.310678 6.236738 4.949919 37 H 2.926042 4.256369 5.285696 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609186 9.727387 9.769099 8.696830 7.431335 43 H 8.483146 9.704620 9.981028 9.093778 7.780787 31 32 33 34 35 31 C 0.000000 32 H 15.035372 0.000000 33 H 13.469406 4.163579 0.000000 34 H 10.076660 5.522962 6.069730 0.000000 35 H 9.764579 8.052916 7.048949 4.189956 0.000000 36 H 8.628143 6.888601 4.887041 3.979836 5.095560 37 H 6.626179 9.743990 9.777942 5.031097 7.448043 38 H 4.584319 11.783617 11.266001 6.951070 8.482691 39 H 2.673876 14.058045 13.157557 9.082739 9.814449 40 H 2.675495 13.214863 11.232002 8.519198 7.681217 41 H 4.599063 10.739657 8.923927 6.167801 5.861473 42 H 11.075973 5.193385 2.573586 4.777064 6.232662 43 H 11.342371 4.808177 3.534757 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585519 2.283895 0.000000 39 H 8.303477 4.712070 2.456256 0.000000 40 H 6.566187 6.320947 4.954723 4.299458 0.000000 41 H 4.166707 4.772115 4.293533 4.954555 2.478841 42 H 2.497735 7.499046 8.825682 10.684853 8.972533 43 H 3.210386 6.966713 8.492598 10.558908 9.547290 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177258 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241894 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2927330470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2586378212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000023 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1909 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2504 856. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001222 -0.000000249 0.000000095 2 9 -0.000000222 -0.000001754 0.000000035 3 9 -0.000001074 0.000000784 -0.000000104 4 8 0.000000941 0.000000400 0.000000066 5 1 0.000001084 0.000000503 0.000000038 6 7 0.000000082 0.000001412 -0.000000007 7 7 0.000000655 0.000001064 0.000000034 8 7 0.000000352 0.000001317 -0.000000014 9 7 0.000000022 -0.000000005 0.000000026 10 7 -0.000000838 -0.000001130 -0.000000117 11 6 0.000000586 0.000001092 0.000000008 12 6 -0.000000227 0.000001550 -0.000000042 13 6 0.000000146 0.000001358 -0.000000045 14 6 0.000000335 0.000000745 0.000000003 15 6 -0.000000175 0.000000000 -0.000000081 16 6 -0.000000038 -0.000000632 -0.000000016 17 6 -0.000000522 -0.000001128 -0.000000009 18 6 -0.000001134 -0.000000974 -0.000000035 19 6 -0.000001405 -0.000000383 -0.000000041 20 6 -0.000001032 0.000000248 -0.000000060 21 6 0.000000019 0.000000450 0.000000041 22 6 0.000000353 0.000000093 0.000000013 23 6 0.000001080 -0.000000522 0.000000082 24 6 0.000000479 -0.000000354 0.000000027 25 6 0.000000182 -0.000000538 0.000000021 26 6 0.000000646 -0.000000774 0.000000019 27 6 0.000000330 -0.000001092 -0.000000022 28 6 -0.000000323 -0.000000884 -0.000000109 29 6 -0.000000708 -0.000000480 -0.000000185 30 6 -0.000000514 -0.000000437 -0.000000061 31 6 -0.000000729 -0.000000828 0.000000334 32 1 0.000000936 0.000000896 0.000000037 33 1 -0.000000639 0.000001789 -0.000000076 34 1 0.000000546 -0.000000763 0.000000041 35 1 -0.000001510 -0.000001419 -0.000000048 36 1 -0.000000378 0.000000797 -0.000000038 37 1 0.000001515 -0.000000792 0.000000109 38 1 0.000001178 -0.000000824 0.000000089 39 1 0.000000667 -0.000001115 0.000000092 40 1 -0.000001327 -0.000000462 -0.000000048 41 1 -0.000000833 -0.000000232 -0.000000026 42 1 -0.000000303 0.000001567 -0.000000043 43 1 0.000000575 0.000001708 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 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 0.000000310 RMS 0.000000048 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -4.50D-11 DEPred=-3.07D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00364 0.00422 0.01023 0.01152 Eigenvalues --- 0.01271 0.01548 0.01560 0.01679 0.01816 Eigenvalues --- 0.01864 0.01909 0.01958 0.02045 0.02100 Eigenvalues --- 0.02130 0.02157 0.02161 0.02193 0.02203 Eigenvalues --- 0.02215 0.02221 0.02242 0.02351 0.02384 Eigenvalues --- 0.02454 0.02517 0.02525 0.02602 0.02879 Eigenvalues --- 0.02990 0.03458 0.04255 0.04692 0.05239 Eigenvalues --- 0.05486 0.05759 0.06271 0.06641 0.07218 Eigenvalues --- 0.08081 0.08797 0.09224 0.10237 0.12177 Eigenvalues --- 0.13075 0.14534 0.15795 0.15873 0.15988 Eigenvalues --- 0.16001 0.16006 0.16018 0.16048 0.16116 Eigenvalues --- 0.16560 0.17495 0.18444 0.20174 0.20835 Eigenvalues --- 0.21998 0.22475 0.22798 0.22903 0.23862 Eigenvalues --- 0.23931 0.24385 0.24552 0.24926 0.24956 Eigenvalues --- 0.25036 0.25367 0.25951 0.26180 0.28094 Eigenvalues --- 0.29253 0.29979 0.30869 0.31144 0.32836 Eigenvalues --- 0.33201 0.33676 0.34371 0.34846 0.34982 Eigenvalues --- 0.35052 0.35088 0.35285 0.35316 0.35399 Eigenvalues --- 0.35423 0.35510 0.35602 0.35701 0.35831 Eigenvalues --- 0.36047 0.36445 0.36858 0.40030 0.41926 Eigenvalues --- 0.42249 0.42595 0.44414 0.45853 0.46364 Eigenvalues --- 0.46555 0.47460 0.48116 0.48784 0.50018 Eigenvalues --- 0.50560 0.51233 0.52253 0.52742 0.52921 Eigenvalues --- 0.54107 0.56300 0.56810 0.58052 0.60760 Eigenvalues --- 0.64770 0.67028 1.28634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.97309488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03766204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000019 0.000004 NO Predicted change in Energy=-1.150228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678270 5.265741 7.283597 2 9 0 -1.111024 8.030007 3.892897 3 9 0 3.897586 9.709754 3.962283 4 8 0 3.114834 5.645520 4.846758 5 1 0 3.305202 5.419894 3.914566 6 7 0 5.271674 7.433110 0.934548 7 7 0 4.407450 6.016335 2.458031 8 7 0 4.979557 7.079161 3.073145 9 7 0 2.051309 7.512379 8.467070 10 7 0 -0.486896 9.388517 15.400512 11 6 0 4.606295 6.279189 1.178497 12 6 0 5.483554 7.910201 2.148472 13 6 0 4.950076 7.183741 4.521685 14 6 0 3.545565 6.938731 5.042103 15 6 0 2.435138 8.036263 4.933729 16 6 0 1.072700 7.564822 4.587378 17 6 0 0.123248 8.443635 4.216180 18 6 0 0.363716 9.863855 4.398437 19 6 0 1.651397 10.255458 4.347595 20 6 0 2.672422 9.404186 4.442862 21 6 0 3.087121 7.561439 6.294315 22 6 0 2.307809 6.889493 7.353880 23 6 0 1.028216 5.482467 8.855864 24 6 0 1.325832 6.727909 9.335118 25 6 0 0.937917 7.282063 10.646769 26 6 0 0.400831 6.470004 11.652969 27 6 0 0.030649 7.006981 12.875362 28 6 0 0.199787 8.375844 13.111700 29 6 0 0.742283 9.196095 12.116933 30 6 0 1.107107 8.648733 10.896901 31 6 0 -0.180014 8.936420 14.377739 32 1 0 4.258626 5.613621 0.402059 33 1 0 5.981596 8.834206 2.400708 34 1 0 0.846893 6.508610 4.652007 35 1 0 -0.458140 10.489139 4.741480 36 1 0 3.722843 8.338650 6.706017 37 1 0 0.461593 4.693772 9.328527 38 1 0 0.278771 5.404586 11.491279 39 1 0 -0.383133 6.371507 13.650014 40 1 0 0.873953 10.256051 12.302648 41 1 0 1.528116 9.277132 10.121262 42 1 0 5.324979 8.165683 4.797637 43 1 0 5.599290 6.415094 4.949463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188272 0.000000 3 F 5.975428 5.283231 0.000000 4 O 2.854143 4.945049 4.232375 0.000000 5 H 3.744468 5.129933 4.330830 0.977818 0.000000 6 N 7.610549 7.060237 4.029690 4.811738 4.098848 7 N 5.594453 6.047087 4.020457 2.741237 1.921506 8 N 5.649327 6.218623 2.980142 2.945882 2.502922 9 N 2.566544 5.584921 5.341376 4.209858 5.164884 10 N 9.357859 11.604321 12.253977 11.762831 12.730158 11 C 6.846360 6.566663 4.474428 4.010253 3.149175 12 C 6.916854 6.822450 3.007257 4.245040 3.750457 13 C 4.691652 6.152111 2.793100 2.416591 2.487038 14 C 3.363032 4.918880 2.994745 1.376984 1.906824 15 C 3.710865 3.695758 2.425497 2.487007 2.939573 16 C 3.594730 2.338236 3.601591 2.814483 3.168195 17 C 4.682537 1.341278 3.989129 4.144474 4.399865 18 C 5.585235 2.406954 3.564017 5.056086 5.351193 19 C 5.789482 3.576360 2.343421 4.862340 5.128866 20 C 5.117113 4.062671 1.351057 3.806104 4.068671 21 C 2.869454 4.859092 3.272688 2.401444 3.208890 22 C 1.742937 4.996758 4.688731 2.912802 3.870839 23 C 1.715099 5.974726 7.074629 4.522554 5.441048 24 C 2.543794 6.103400 6.661281 4.951511 5.917025 25 C 3.990564 7.097349 7.702965 6.407602 7.375246 26 C 4.708876 8.058414 9.048200 7.373608 8.331926 27 C 6.083946 9.112336 10.084699 8.707712 9.671473 28 C 6.769448 9.317948 9.958156 9.179402 10.147340 29 C 6.299594 8.510539 8.758887 8.431549 9.386536 30 C 4.982653 7.372856 7.549932 7.046594 8.000626 31 C 8.200851 10.565050 11.211896 10.607811 11.575434 32 H 7.357638 6.845291 5.439104 4.589622 3.644757 33 H 7.422612 7.292367 2.747398 4.936518 4.594821 34 H 3.026743 2.593132 4.475464 2.434422 2.787904 35 H 6.189547 2.682103 4.492988 6.019791 6.367399 36 H 3.735859 5.601354 3.072221 3.328584 4.060266 37 H 2.447282 6.568840 8.109421 5.294503 6.158274 38 H 4.436492 8.158417 9.397664 7.228482 8.158805 39 H 6.782578 9.923799 11.104980 9.500534 10.454106 40 H 7.123271 8.922965 8.888334 9.048140 9.982950 41 H 4.915908 6.878438 6.613213 6.597475 7.520598 42 H 5.280923 6.500699 2.262614 3.352369 3.521174 43 H 4.705698 6.982305 3.837331 2.602944 2.706340 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625563 6.152783 0.000000 10 N 15.692318 14.241981 13.681345 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821253 15.423171 12 C 1.321408 2.200126 1.341514 7.201614 14.609868 13 C 3.610147 2.432272 1.452609 4.906823 12.360039 14 C 4.482842 2.875950 2.439846 3.780512 11.382391 15 C 4.939957 3.754890 3.294220 3.592530 10.950818 16 C 5.567037 4.248822 4.218092 4.001554 11.076193 17 C 6.188421 5.228504 5.172239 4.759697 11.240745 18 C 6.480363 5.909346 5.551298 4.993113 11.045140 19 C 5.720223 5.397818 4.773860 4.965328 11.291184 20 C 4.790565 4.292715 3.550315 4.489873 11.404018 21 C 5.789287 4.341392 3.766941 2.407525 9.951614 22 C 7.091391 5.398169 5.049644 1.301142 8.877149 23 C 9.195607 7.255102 7.183479 2.306171 7.770791 24 C 9.307875 7.569480 7.258470 1.376669 6.866864 25 C 10.636329 8.983048 8.586955 2.458409 5.391226 26 C 11.812588 10.040204 9.744187 3.736386 4.832168 27 C 13.047335 11.342775 10.980908 4.875606 3.509408 28 C 13.224818 11.694972 11.193756 5.074081 2.595323 29 C 12.192999 10.809195 10.209113 4.227287 3.511381 30 C 10.865994 9.435905 8.869644 2.843747 4.834318 31 C 14.584246 13.101571 12.564411 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574493 16.177868 33 H 2.148647 3.228253 2.129891 7.348138 14.530779 34 H 5.852597 4.211108 4.460633 4.124666 11.207284 35 H 7.527471 6.992430 6.631730 5.388734 10.715744 36 H 6.043901 4.889501 4.045170 2.564772 9.716911 37 H 10.054836 8.032601 8.076626 3.348709 7.733644 38 H 11.852787 9.950869 9.786040 4.090297 5.633831 39 H 13.956608 12.179340 11.879789 5.838751 3.489607 40 H 12.511700 11.286154 10.589256 4.860614 3.493034 41 H 10.090112 8.811837 8.149815 2.474760 5.651827 42 H 3.932296 3.306858 2.067297 4.960691 12.152949 43 H 4.154904 2.790471 2.084616 5.115248 12.454209 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480418 2.538599 0.000000 14 C 4.060492 3.615613 1.517734 0.000000 15 C 4.680064 4.131149 2.687283 1.565046 0.000000 16 C 5.075394 5.052048 3.896612 2.591106 1.482718 17 C 5.831814 5.769995 4.997893 3.828726 2.454723 18 C 6.420072 5.923838 5.313465 4.369762 2.813791 19 C 5.880929 5.002180 4.510769 3.882125 2.425414 20 C 4.915439 3.924114 3.181870 2.683270 1.472572 21 C 5.488501 4.801306 2.599130 1.471724 1.581687 22 C 6.617466 6.182513 3.884519 2.622742 2.681124 23 C 8.507607 8.410293 6.087728 4.796095 4.887171 24 C 8.803025 8.386438 6.042521 4.837524 4.723830 25 C 10.203476 9.658075 7.322823 6.191121 5.953932 26 C 11.288795 10.873992 8.488832 7.335708 7.193035 27 C 12.581051 12.067151 9.696181 8.585990 8.361251 28 C 12.892424 12.178973 9.888109 8.853130 8.484770 29 C 11.961952 11.113208 8.913074 7.937714 7.470568 30 C 10.597473 9.809879 7.586698 6.568778 6.139887 31 C 14.289493 13.516068 11.248623 10.248161 9.840662 32 H 1.080144 3.134436 4.462590 4.877949 5.452553 33 H 3.148550 1.079562 2.878648 4.062517 4.430607 34 H 5.123574 5.452593 4.160397 2.760437 2.221624 35 H 7.487792 6.976986 6.342142 5.359611 3.797976 36 H 5.964507 4.904579 2.758845 2.181699 2.211476 37 H 9.279822 9.333740 7.032223 5.737957 5.863563 38 H 11.218104 10.984349 8.576813 7.390360 7.387632 39 H 13.432857 13.002733 10.603266 9.479058 9.310623 40 H 12.389211 11.395557 9.305764 8.417698 7.852753 41 H 9.921487 9.004409 6.888205 5.944416 5.410448 42 H 4.144097 2.666175 1.086697 2.175198 2.895937 43 H 3.901883 3.177151 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725783 4.038862 3.620602 2.644914 22 C 3.104045 4.127085 4.621793 4.560520 3.864020 23 C 4.749542 5.578006 6.285442 6.595020 6.128448 24 C 4.827580 5.531135 5.927111 6.117595 5.736718 25 C 6.067481 6.585242 6.785057 7.002122 6.782358 26 C 7.181407 7.699227 8.009234 8.322383 8.108958 27 C 8.371841 8.778040 8.951587 9.268345 9.156015 28 C 8.607194 8.896108 8.840927 9.080179 9.073046 29 C 7.711318 7.960609 7.756571 7.893753 7.915814 30 C 6.402041 6.755892 6.652758 6.765443 6.683977 31 C 9.965026 10.178020 10.037044 10.280939 10.346835 32 H 5.610188 6.297448 7.014689 6.626579 5.763030 33 H 5.521786 6.145626 6.050758 4.955901 3.930127 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480043 4.378058 4.351426 3.677934 2.713047 37 H 5.576278 6.349177 7.144588 7.560269 7.137611 38 H 7.277416 7.885878 8.378586 8.743414 8.450240 39 H 9.256069 9.671989 9.916953 10.283938 10.163917 40 H 8.173591 8.321020 7.930366 7.992952 8.107799 41 H 5.810618 6.126856 5.869480 5.857265 5.793946 42 H 4.299665 5.241503 5.259019 4.250282 2.948865 43 H 4.684336 5.885552 6.293554 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212491 4.271562 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127032 4.133958 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624252 5.707287 4.231644 32 H 6.315465 7.332213 9.050943 9.467970 10.897930 33 H 5.015785 6.466261 8.799953 8.613865 9.790065 34 H 2.970563 3.095071 4.331081 4.712643 6.045137 35 H 4.852999 5.237610 6.648622 6.199268 6.863436 36 H 1.085218 2.126523 4.476677 3.905421 4.939808 37 H 4.931871 3.482662 1.080052 2.210128 2.943450 38 H 6.288663 4.841489 2.741012 2.737984 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946878 6.154670 5.889925 4.632301 3.404502 41 H 4.474330 3.737265 4.031205 2.675346 2.145878 42 H 2.759197 4.155280 6.490842 6.216840 7.364743 43 H 3.071438 4.103672 6.084775 6.131416 7.412107 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924721 13.243887 13.624941 12.745080 11.370387 33 H 11.060684 12.184863 12.180508 11.044745 9.796956 34 H 7.015264 8.278779 8.687446 7.934648 6.606553 35 H 8.041142 8.861398 8.657914 7.583554 6.612587 36 H 6.244992 7.312075 7.310682 6.236742 4.949922 37 H 2.926042 4.256370 5.285697 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609189 9.727392 9.769105 8.696835 7.431339 43 H 8.483159 9.704636 9.981046 9.093795 7.780801 31 32 33 34 35 31 C 0.000000 32 H 15.035364 0.000000 33 H 13.469416 4.163579 0.000000 34 H 10.076640 5.522951 6.069755 0.000000 35 H 9.764517 8.052896 7.048987 4.189956 0.000000 36 H 8.628148 6.888595 4.887048 3.979836 5.095550 37 H 6.626180 9.743994 9.777950 5.031096 7.448033 38 H 4.584320 11.783622 11.266011 6.951062 8.482660 39 H 2.673877 14.058046 13.157567 9.082725 9.814403 40 H 2.675496 13.214847 11.232011 8.519175 7.681150 41 H 4.599064 10.739642 8.923936 6.167782 5.861419 42 H 11.075981 5.193384 2.573585 4.777065 6.232661 43 H 11.342391 4.808183 3.534744 4.762616 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585521 2.283895 0.000000 39 H 8.303480 4.712070 2.456256 0.000000 40 H 6.566192 6.320948 4.954723 4.299458 0.000000 41 H 4.166710 4.772116 4.293533 4.954555 2.478841 42 H 2.497734 7.499044 8.825685 10.684858 8.972539 43 H 3.210390 6.966713 8.492609 10.558925 9.547308 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177272 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241903 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2935014285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2594061765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000023 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3310 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3216. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3422 2680. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001262 -0.000000129 0.000000033 2 9 -0.000000253 -0.000001718 -0.000000017 3 9 -0.000001080 0.000000769 -0.000000084 4 8 0.000000887 0.000000532 0.000000234 5 1 0.000001154 0.000000503 -0.000000080 6 7 -0.000000121 0.000001369 0.000000153 7 7 0.000000908 0.000000840 -0.000000022 8 7 0.000000346 0.000001280 0.000000121 9 7 0.000000148 -0.000000033 0.000000000 10 7 -0.000000841 -0.000001137 0.000000035 11 6 0.000000713 0.000001145 -0.000000075 12 6 -0.000000329 0.000001765 -0.000000293 13 6 0.000000097 0.000001414 -0.000000043 14 6 0.000000327 0.000000505 0.000000002 15 6 -0.000000264 0.000000163 0.000000104 16 6 0.000000037 -0.000000730 0.000000042 17 6 -0.000000427 -0.000001203 0.000000037 18 6 -0.000001264 -0.000000857 -0.000000115 19 6 -0.000001446 -0.000000491 -0.000000011 20 6 -0.000000869 0.000000182 -0.000000050 21 6 -0.000000022 0.000000515 -0.000000155 22 6 0.000000308 0.000000125 -0.000000008 23 6 0.000000902 -0.000000610 0.000000131 24 6 0.000000526 -0.000000361 0.000000036 25 6 0.000000141 -0.000000628 0.000000019 26 6 0.000000588 -0.000000793 0.000000160 27 6 0.000000361 -0.000001011 -0.000000038 28 6 -0.000000355 -0.000000730 0.000000115 29 6 -0.000000747 -0.000000620 -0.000000112 30 6 -0.000000556 -0.000000216 0.000000048 31 6 -0.000000564 -0.000001013 -0.000000270 32 1 0.000001004 0.000000871 0.000000104 33 1 -0.000000683 0.000001825 -0.000000075 34 1 0.000000554 -0.000000670 0.000000064 35 1 -0.000001524 -0.000001417 -0.000000104 36 1 -0.000000387 0.000000720 -0.000000037 37 1 0.000001499 -0.000000764 0.000000113 38 1 0.000001184 -0.000000804 0.000000085 39 1 0.000000707 -0.000001106 0.000000047 40 1 -0.000001312 -0.000000520 -0.000000074 41 1 -0.000000850 -0.000000245 -0.000000003 42 1 -0.000000297 0.000001544 -0.000000057 43 1 0.000000535 0.000001741 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000076 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 4.87D-11 DEPred=-1.15D-11 R=-4.23D+00 Trust test=-4.23D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00213 0.00503 0.01033 0.01166 Eigenvalues --- 0.01293 0.01550 0.01560 0.01662 0.01815 Eigenvalues --- 0.01864 0.01912 0.01952 0.02053 0.02100 Eigenvalues --- 0.02130 0.02157 0.02161 0.02193 0.02202 Eigenvalues --- 0.02214 0.02221 0.02242 0.02356 0.02405 Eigenvalues --- 0.02444 0.02516 0.02525 0.02602 0.02844 Eigenvalues --- 0.03054 0.03446 0.04321 0.04661 0.05237 Eigenvalues --- 0.05511 0.05819 0.06290 0.06731 0.07255 Eigenvalues --- 0.08125 0.08879 0.09240 0.10359 0.12167 Eigenvalues --- 0.12973 0.14991 0.15789 0.15862 0.15989 Eigenvalues --- 0.16001 0.16006 0.16019 0.16071 0.16122 Eigenvalues --- 0.16647 0.17521 0.18465 0.20225 0.20785 Eigenvalues --- 0.21984 0.22488 0.22796 0.22891 0.23850 Eigenvalues --- 0.23910 0.24390 0.24550 0.24926 0.24980 Eigenvalues --- 0.25070 0.25451 0.25955 0.26492 0.28093 Eigenvalues --- 0.29298 0.29971 0.30837 0.31333 0.32752 Eigenvalues --- 0.33203 0.33646 0.34394 0.34807 0.34991 Eigenvalues --- 0.35051 0.35099 0.35287 0.35322 0.35398 Eigenvalues --- 0.35424 0.35509 0.35610 0.35709 0.35829 Eigenvalues --- 0.36050 0.36488 0.36907 0.40191 0.41884 Eigenvalues --- 0.42206 0.42591 0.43833 0.45845 0.46400 Eigenvalues --- 0.46640 0.47575 0.48148 0.48866 0.49972 Eigenvalues --- 0.50598 0.51376 0.52433 0.52748 0.53051 Eigenvalues --- 0.54126 0.56353 0.56830 0.58044 0.60771 Eigenvalues --- 0.64809 0.67118 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.20372879D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33033 0.66967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53509 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98896 0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 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0.08924 D54 3.10438 -0.00000 -0.00000 0.00000 -0.00000 3.10437 D55 -2.48431 0.00000 -0.00000 0.00000 -0.00000 -2.48431 D56 0.53082 -0.00000 -0.00000 0.00000 -0.00000 0.53082 D57 1.25488 -0.00000 -0.00000 0.00000 -0.00000 1.25488 D58 -2.01317 -0.00000 -0.00000 0.00000 -0.00000 -2.01317 D59 -0.21481 -0.00000 -0.00000 0.00000 -0.00000 -0.21482 D60 -2.55932 -0.00000 -0.00000 0.00000 -0.00000 -2.55932 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 0.00000 -0.05947 D63 3.13490 -0.00000 -0.00000 0.00000 -0.00000 3.13490 D64 -0.20087 -0.00000 -0.00000 0.00000 -0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 0.00000 0.00000 -0.00000 0.00000 2.92347 D67 -2.82826 0.00000 -0.00000 0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 -0.00000 0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 -0.00000 -0.00000 -0.00000 0.50363 D70 -2.44491 -0.00000 -0.00000 0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 0.00000 0.00000 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0.02279 -0.00000 -0.00000 0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.452303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678254 5.265750 7.283591 2 9 0 -1.111022 8.030008 3.892877 3 9 0 3.897586 9.709759 3.962285 4 8 0 3.114831 5.645524 4.846759 5 1 0 3.305209 5.419894 3.914570 6 7 0 5.271673 7.433102 0.934553 7 7 0 4.407470 6.016321 2.458041 8 7 0 4.979562 7.079158 3.073151 9 7 0 2.051304 7.512382 8.467070 10 7 0 -0.486876 9.388504 15.400525 11 6 0 4.606311 6.279172 1.178506 12 6 0 5.483545 7.910202 2.148474 13 6 0 4.950075 7.183745 4.521690 14 6 0 3.545561 6.938735 5.042104 15 6 0 2.435134 8.036268 4.933726 16 6 0 1.072698 7.564826 4.587371 17 6 0 0.123247 8.443637 4.216165 18 6 0 0.363713 9.863858 4.398420 19 6 0 1.651394 10.255461 4.347585 20 6 0 2.672420 9.404190 4.442858 21 6 0 3.087113 7.561444 6.294314 22 6 0 2.307800 6.889499 7.353878 23 6 0 1.028203 5.482474 8.855859 24 6 0 1.325826 6.727913 9.335116 25 6 0 0.937916 7.282063 10.646770 26 6 0 0.400833 6.470002 11.652970 27 6 0 0.030656 7.006976 12.875366 28 6 0 0.199797 8.375838 13.111707 29 6 0 0.742289 9.196092 12.116940 30 6 0 1.107108 8.648733 10.896906 31 6 0 -0.179999 8.936410 14.377750 32 1 0 4.258652 5.613596 0.402070 33 1 0 5.981575 8.834215 2.400705 34 1 0 0.846891 6.508613 4.652001 35 1 0 -0.458145 10.489142 4.741456 36 1 0 3.722835 8.338655 6.706017 37 1 0 0.461577 4.693780 9.328521 38 1 0 0.278771 5.404584 11.491278 39 1 0 -0.383124 6.371500 13.650018 40 1 0 0.873961 10.256047 12.302658 41 1 0 1.528114 9.277133 10.121267 42 1 0 5.324975 8.165689 4.797639 43 1 0 5.599288 6.415101 4.949474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188269 0.000000 3 F 5.975427 5.283232 0.000000 4 O 2.854143 4.945047 4.232375 0.000000 5 H 3.744469 5.129938 4.330834 0.977819 0.000000 6 N 7.610543 7.060225 4.029695 4.811732 4.098840 7 N 5.594453 6.047102 4.020474 2.741237 1.921505 8 N 5.649326 6.218623 2.980149 2.945881 2.502918 9 N 2.566544 5.584934 5.341377 4.209857 5.164885 10 N 9.357858 11.604354 12.253981 11.762830 12.730159 11 C 6.846357 6.566668 4.474443 4.010250 3.149170 12 C 6.916849 6.822435 3.007255 4.245034 3.750450 13 C 4.691653 6.152110 2.793101 2.416591 2.487036 14 C 3.363032 4.918879 2.994746 1.376983 1.906824 15 C 3.710863 3.695759 2.425497 2.487007 2.939578 16 C 3.594726 2.338236 3.601592 2.814482 3.168201 17 C 4.682533 1.341278 3.989129 4.144473 4.399871 18 C 5.585234 2.406954 3.564017 5.056086 5.351199 19 C 5.789480 3.576360 2.343421 4.862339 5.128871 20 C 5.117110 4.062671 1.351057 3.806105 4.068676 21 C 2.869454 4.859094 3.272687 2.401444 3.208891 22 C 1.742937 4.996763 4.688730 2.912802 3.870840 23 C 1.715099 5.974731 7.074628 4.522553 5.441049 24 C 2.543793 6.103413 6.661282 4.951511 5.917026 25 C 3.990563 7.097369 7.702967 6.407601 7.375247 26 C 4.708875 8.058435 9.048201 7.373606 8.331925 27 C 6.083946 9.112362 10.084701 8.707710 9.671473 28 C 6.769448 9.317976 9.958159 9.179401 10.147341 29 C 6.299594 8.510566 8.758890 8.431549 9.386539 30 C 4.982653 7.372879 7.549934 7.046594 8.000629 31 C 8.200850 10.565081 11.211899 10.607809 11.575435 32 H 7.357634 6.845303 5.439121 4.589619 3.644753 33 H 7.422606 7.292342 2.747383 4.936512 4.594813 34 H 3.026738 2.593132 4.475464 2.434421 2.787910 35 H 6.189546 2.682103 4.492988 6.019791 6.367406 36 H 3.735860 5.601357 3.072219 3.328583 4.060265 37 H 2.447283 6.568844 8.109420 5.294503 6.158275 38 H 4.436491 8.158436 9.397663 7.228479 8.158802 39 H 6.782578 9.923825 11.104982 9.500532 10.454105 40 H 7.123271 8.922994 8.888339 9.048141 9.982954 41 H 4.915908 6.878460 6.613216 6.597476 7.520602 42 H 5.280925 6.500697 2.262611 3.352369 3.521172 43 H 4.705700 6.982305 3.837330 2.602945 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192428 6.625567 6.152782 0.000000 10 N 15.692318 14.241985 13.681344 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821254 15.423175 12 C 1.321408 2.200126 1.341514 7.201610 14.609865 13 C 3.610147 2.432272 1.452609 4.906821 12.360034 14 C 4.482838 2.875954 2.439846 3.780511 11.382390 15 C 4.939955 3.754905 3.294224 3.592533 10.950825 16 C 5.567030 4.248837 4.218094 4.001560 11.076208 17 C 6.188412 5.228520 5.172241 4.759709 11.240771 18 C 6.480357 5.909364 5.551302 4.993126 11.045170 19 C 5.720220 5.397836 4.773864 4.965336 11.291205 20 C 4.790565 4.292732 3.550320 4.489877 11.404028 21 C 5.789284 4.341398 3.766942 2.407525 9.951615 22 C 7.091388 5.398173 5.049644 1.301142 8.877149 23 C 9.195602 7.255103 7.183478 2.306171 7.770791 24 C 9.307872 7.569482 7.258469 1.376669 6.866863 25 C 10.636326 8.983050 8.586954 2.458409 5.391225 26 C 11.812583 10.040204 9.744185 3.736386 4.832168 27 C 13.047332 11.342775 10.980906 4.875606 3.509408 28 C 13.224817 11.694975 11.193755 5.074081 2.595322 29 C 12.193000 10.809201 10.209114 4.227287 3.511381 30 C 10.865995 9.435911 8.869645 2.843748 4.834318 31 C 14.584245 13.101574 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574496 16.177874 33 H 2.148647 3.228253 2.129892 7.348132 14.530774 34 H 5.852589 4.211120 4.460634 4.124671 11.207296 35 H 7.527464 6.992447 6.631733 5.388751 10.715782 36 H 6.043900 4.889505 4.045172 2.564770 9.716909 37 H 10.054830 8.032601 8.076625 3.348709 7.733643 38 H 11.852780 9.950866 9.786035 4.090296 5.633831 39 H 13.956604 12.179339 11.879785 5.838751 3.489606 40 H 12.511703 11.286161 10.589258 4.860614 3.493034 41 H 10.090114 8.811845 8.149818 2.474761 5.651827 42 H 3.932297 3.306858 2.067297 4.960690 12.152945 43 H 4.154907 2.790465 2.084615 5.115241 12.454196 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060492 3.615608 1.517734 0.000000 15 C 4.680072 4.131142 2.687284 1.565047 0.000000 16 C 5.075400 5.052037 3.896612 2.591105 1.482718 17 C 5.831821 5.769982 4.997893 3.828726 2.454723 18 C 6.420082 5.923826 5.313465 4.369763 2.813792 19 C 5.880941 5.002170 4.510770 3.882125 2.425413 20 C 4.915451 3.924108 3.181870 2.683270 1.472572 21 C 5.488503 4.801303 2.599130 1.471724 1.581686 22 C 6.617466 6.182509 3.884518 2.622742 2.681124 23 C 8.507605 8.410289 6.087727 4.796094 4.887171 24 C 8.803025 8.386434 6.042519 4.837523 4.723832 25 C 10.203477 9.658071 7.322820 6.191121 5.953936 26 C 11.288794 10.873987 8.488827 7.335706 7.193039 27 C 12.581051 12.067147 9.696175 8.585989 8.361256 28 C 12.892427 12.178970 9.888105 8.853130 8.484775 29 C 11.961957 11.113206 8.913070 7.937714 7.470574 30 C 10.597477 9.809877 7.586696 6.568779 6.139892 31 C 14.289496 13.516066 11.248618 10.248160 9.840669 32 H 1.080144 3.134436 4.462589 4.877951 5.452565 33 H 3.148550 1.079562 2.878649 4.062511 4.430593 34 H 5.123578 5.452583 4.160397 2.760436 2.221624 35 H 7.487802 6.976975 6.342144 5.359613 3.797977 36 H 5.964510 4.904577 2.758844 2.181699 2.211476 37 H 9.279818 9.333735 7.032223 5.737958 5.863563 38 H 11.218100 10.984342 8.576808 7.390357 7.387634 39 H 13.432855 13.002728 10.603260 9.479057 9.310627 40 H 12.389218 11.395557 9.305762 8.417699 7.852760 41 H 9.921494 9.004408 6.888204 5.944418 5.410454 42 H 4.144097 2.666176 1.086697 2.175199 2.895937 43 H 3.901881 3.177157 1.093293 2.121453 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725784 4.038865 3.620603 2.644914 22 C 3.104047 4.127088 4.621798 4.560523 3.864021 23 C 4.749544 5.578010 6.285447 6.595022 6.128449 24 C 4.827586 5.531145 5.927123 6.117603 5.736721 25 C 6.067491 6.585258 6.785076 7.002134 6.782363 26 C 7.181416 7.699244 8.009253 8.322395 8.108963 27 C 8.371853 8.778060 8.951610 9.268360 9.156022 28 C 8.607207 8.896130 8.840953 9.080196 9.073055 29 C 7.711331 7.960631 7.756596 7.893771 7.915823 30 C 6.402052 6.755912 6.652780 6.765459 6.683985 31 C 9.965040 10.178044 10.037071 10.280959 10.346844 32 H 5.610199 6.297462 7.014705 6.626597 5.763046 33 H 5.521769 6.145604 6.050735 4.955879 3.930110 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480043 4.378061 4.351431 3.677936 2.713047 37 H 5.576279 6.349180 7.144591 7.560271 7.137611 38 H 7.277424 7.885892 8.378602 8.743423 8.450244 39 H 9.256080 9.672009 9.916975 10.283953 10.163924 40 H 8.173606 8.321044 7.930393 7.992972 8.107809 41 H 5.810629 6.126875 5.869502 5.857280 5.793955 42 H 4.299664 5.241501 5.259018 4.250281 2.948864 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518873 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826466 7.727469 6.624251 5.707287 4.231643 32 H 6.315469 7.332215 9.050941 9.467971 10.897933 33 H 5.015779 6.466255 8.799948 8.613859 9.790059 34 H 2.970562 3.095072 4.331081 4.712647 6.045144 35 H 4.853003 5.237617 6.648630 6.199283 6.863460 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741012 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675346 2.145878 42 H 2.759197 4.155281 6.490843 6.216839 7.364741 43 H 3.071436 4.103669 6.084773 6.131410 7.412098 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924720 13.243887 13.624946 12.745088 11.370394 33 H 11.060678 12.184857 12.180502 11.044741 9.796951 34 H 7.015272 8.278789 8.687456 7.934659 6.606562 35 H 8.041167 8.861428 8.657947 7.583587 6.612616 36 H 6.244991 7.312073 7.310680 6.236741 4.949921 37 H 2.926042 4.256369 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609187 9.727389 9.769102 8.696833 7.431338 43 H 8.483149 9.704624 9.981034 9.093785 7.780793 31 32 33 34 35 31 C 0.000000 32 H 15.035369 0.000000 33 H 13.469411 4.163579 0.000000 34 H 10.076651 5.522959 6.069739 0.000000 35 H 9.764553 8.052912 7.048964 4.189956 0.000000 36 H 8.628146 6.888599 4.887044 3.979836 5.095556 37 H 6.626179 9.743991 9.777945 5.031096 7.448039 38 H 4.584320 11.783618 11.266004 6.951068 8.482681 39 H 2.673877 14.058045 13.157560 9.082734 9.814433 40 H 2.675496 13.214858 11.232008 8.519187 7.681186 41 H 4.599064 10.739652 8.923932 6.167791 5.861447 42 H 11.075977 5.193384 2.573586 4.777064 6.232661 43 H 11.342378 4.808180 3.534753 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585519 2.283895 0.000000 39 H 8.303478 4.712070 2.456256 0.000000 40 H 6.566191 6.320947 4.954723 4.299459 0.000000 41 H 4.166710 4.772115 4.293533 4.954555 2.478841 42 H 2.497734 7.499045 8.825682 10.684855 8.972538 43 H 3.210386 6.966712 8.492599 10.558912 9.547298 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177265 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241897 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2930081323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2589128975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000017 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1762 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001195 -0.000000236 0.000000094 2 9 -0.000000192 -0.000001749 0.000000030 3 9 -0.000001031 0.000000798 -0.000000112 4 8 0.000000954 0.000000404 0.000000060 5 1 0.000001089 0.000000505 0.000000052 6 7 0.000000070 0.000001454 0.000000024 7 7 0.000000725 0.000001007 0.000000054 8 7 0.000000328 0.000001366 -0.000000052 9 7 0.000000079 0.000000015 0.000000025 10 7 -0.000000862 -0.000001090 0.000000017 11 6 0.000000613 0.000001070 0.000000001 12 6 -0.000000263 0.000001561 -0.000000050 13 6 0.000000158 0.000001354 -0.000000047 14 6 0.000000301 0.000000678 0.000000002 15 6 -0.000000133 0.000000046 -0.000000035 16 6 -0.000000066 -0.000000633 -0.000000013 17 6 -0.000000544 -0.000001116 -0.000000021 18 6 -0.000001107 -0.000000946 -0.000000046 19 6 -0.000001416 -0.000000455 -0.000000040 20 6 -0.000001110 0.000000284 -0.000000048 21 6 0.000000025 0.000000463 0.000000014 22 6 0.000000339 0.000000083 0.000000012 23 6 0.000001064 -0.000000545 0.000000062 24 6 0.000000477 -0.000000394 0.000000002 25 6 0.000000180 -0.000000526 0.000000023 26 6 0.000000609 -0.000000781 0.000000112 27 6 0.000000354 -0.000000795 0.000000075 28 6 -0.000000373 -0.000000821 0.000000075 29 6 -0.000000822 -0.000000627 0.000000052 30 6 -0.000000534 -0.000000367 -0.000000005 31 6 -0.000000552 -0.000001081 -0.000000275 32 1 0.000000949 0.000000881 0.000000038 33 1 -0.000000673 0.000001787 -0.000000078 34 1 0.000000543 -0.000000775 0.000000042 35 1 -0.000001504 -0.000001426 -0.000000060 36 1 -0.000000378 0.000000796 -0.000000032 37 1 0.000001508 -0.000000780 0.000000104 38 1 0.000001179 -0.000000839 0.000000072 39 1 0.000000702 -0.000001095 0.000000024 40 1 -0.000001321 -0.000000523 -0.000000084 41 1 -0.000000831 -0.000000231 -0.000000048 42 1 -0.000000305 0.000001570 -0.000000042 43 1 0.000000575 0.000001711 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 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 0.000000232 RMS 0.000000027 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -3.64D-12 DEPred=-2.45D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00313 0.00438 0.01025 0.01154 Eigenvalues --- 0.01279 0.01552 0.01561 0.01673 0.01815 Eigenvalues --- 0.01865 0.01910 0.01959 0.02048 0.02100 Eigenvalues --- 0.02130 0.02157 0.02161 0.02193 0.02203 Eigenvalues --- 0.02215 0.02221 0.02242 0.02351 0.02389 Eigenvalues --- 0.02453 0.02517 0.02527 0.02604 0.02875 Eigenvalues --- 0.03005 0.03455 0.04283 0.04699 0.05225 Eigenvalues --- 0.05494 0.05770 0.06279 0.06664 0.07231 Eigenvalues --- 0.08094 0.08811 0.09229 0.10261 0.12158 Eigenvalues --- 0.13043 0.14659 0.15800 0.15872 0.15988 Eigenvalues --- 0.16001 0.16007 0.16020 0.16050 0.16119 Eigenvalues --- 0.16575 0.17514 0.18455 0.20211 0.20822 Eigenvalues --- 0.21998 0.22495 0.22791 0.22908 0.23864 Eigenvalues --- 0.23930 0.24390 0.24565 0.24926 0.24968 Eigenvalues --- 0.25053 0.25428 0.25950 0.26241 0.28109 Eigenvalues --- 0.29226 0.29991 0.30871 0.31160 0.32849 Eigenvalues --- 0.33220 0.33724 0.34378 0.34864 0.34987 Eigenvalues --- 0.35052 0.35092 0.35287 0.35321 0.35397 Eigenvalues --- 0.35424 0.35511 0.35605 0.35698 0.35829 Eigenvalues --- 0.36047 0.36487 0.36873 0.40181 0.41905 Eigenvalues --- 0.42305 0.42588 0.44284 0.45846 0.46339 Eigenvalues --- 0.46572 0.47500 0.48126 0.48842 0.50025 Eigenvalues --- 0.50576 0.51240 0.52322 0.52779 0.53004 Eigenvalues --- 0.54116 0.56302 0.56818 0.58051 0.60729 Eigenvalues --- 0.64788 0.67107 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.08615185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02081339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 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2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.188547D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678253 5.265749 7.283590 2 9 0 -1.111024 8.030010 3.892881 3 9 0 3.897584 9.709758 3.962281 4 8 0 3.114831 5.645523 4.846758 5 1 0 3.305208 5.419894 3.914569 6 7 0 5.271678 7.433102 0.934553 7 7 0 4.407467 6.016324 2.458040 8 7 0 4.979562 7.079158 3.073151 9 7 0 2.051304 7.512382 8.467069 10 7 0 -0.486877 9.388506 15.400523 11 6 0 4.606311 6.279174 1.178505 12 6 0 5.483550 7.910200 2.148475 13 6 0 4.950074 7.183744 4.521690 14 6 0 3.545561 6.938735 5.042103 15 6 0 2.435134 8.036266 4.933725 16 6 0 1.072697 7.564825 4.587370 17 6 0 0.123246 8.443638 4.216168 18 6 0 0.363713 9.863859 4.398426 19 6 0 1.651394 10.255461 4.347588 20 6 0 2.672420 9.404189 4.442858 21 6 0 3.087113 7.561444 6.294313 22 6 0 2.307800 6.889498 7.353877 23 6 0 1.028202 5.482474 8.855859 24 6 0 1.325825 6.727913 9.335116 25 6 0 0.937916 7.282064 10.646770 26 6 0 0.400835 6.470002 11.652971 27 6 0 0.030659 7.006976 12.875367 28 6 0 0.199796 8.375838 13.111706 29 6 0 0.742286 9.196093 12.116938 30 6 0 1.107105 8.648733 10.896904 31 6 0 -0.180000 8.936411 14.377748 32 1 0 4.258651 5.613599 0.402069 33 1 0 5.981582 8.834212 2.400707 34 1 0 0.846890 6.508613 4.651998 35 1 0 -0.458144 10.489142 4.741466 36 1 0 3.722834 8.338655 6.706017 37 1 0 0.461576 4.693780 9.328521 38 1 0 0.278777 5.404583 11.491280 39 1 0 -0.383119 6.371500 13.650020 40 1 0 0.873955 10.256048 12.302655 41 1 0 1.528109 9.277134 10.121264 42 1 0 5.324974 8.165688 4.797639 43 1 0 5.599287 6.415100 4.949474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188267 0.000000 3 F 5.975428 5.283231 0.000000 4 O 2.854143 4.945049 4.232376 0.000000 5 H 3.744469 5.129939 4.330833 0.977819 0.000000 6 N 7.610545 7.060232 4.029694 4.811733 4.098842 7 N 5.594454 6.047102 4.020470 2.741237 1.921505 8 N 5.649327 6.218626 2.980148 2.945881 2.502919 9 N 2.566544 5.584931 5.341378 4.209857 5.164885 10 N 9.357858 11.604349 12.253982 11.762830 12.730158 11 C 6.846358 6.566672 4.474439 4.010250 3.149171 12 C 6.916851 6.822442 3.007256 4.245036 3.750452 13 C 4.691654 6.152112 2.793101 2.416591 2.487036 14 C 3.363032 4.918880 2.994746 1.376983 1.906824 15 C 3.710862 3.695759 2.425497 2.487007 2.939577 16 C 3.594726 2.338236 3.601591 2.814483 3.168201 17 C 4.682531 1.341278 3.989128 4.144474 4.399872 18 C 5.585230 2.406954 3.564017 5.056086 5.351199 19 C 5.789477 3.576359 2.343422 4.862339 5.128870 20 C 5.117110 4.062670 1.351057 3.806105 4.068675 21 C 2.869454 4.859093 3.272688 2.401444 3.208891 22 C 1.742937 4.996761 4.688731 2.912802 3.870840 23 C 1.715099 5.974728 7.074630 4.522554 5.441049 24 C 2.543793 6.103410 6.661283 4.951511 5.917026 25 C 3.990563 7.097365 7.702968 6.407601 7.375247 26 C 4.708876 8.058433 9.048203 7.373606 8.331925 27 C 6.083946 9.112359 10.084703 8.707710 9.671473 28 C 6.769448 9.317972 9.958160 9.179401 10.147341 29 C 6.299594 8.510560 8.758892 8.431550 9.386539 30 C 4.982653 7.372873 7.549936 7.046594 8.000629 31 C 8.200850 10.565075 11.211900 10.607809 11.575435 32 H 7.357635 6.845306 5.439117 4.589620 3.644754 33 H 7.422609 7.292351 2.747388 4.936514 4.594815 34 H 3.026740 2.593133 4.475463 2.434422 2.787909 35 H 6.189541 2.682103 4.492988 6.019790 6.367405 36 H 3.735860 5.601355 3.072222 3.328583 4.060265 37 H 2.447283 6.568842 8.109421 5.294504 6.158276 38 H 4.436492 8.158436 9.397665 7.228480 8.158803 39 H 6.782578 9.923823 11.104984 9.500532 10.454105 40 H 7.123271 8.922986 8.888340 9.048141 9.982953 41 H 4.915907 6.878452 6.613218 6.597477 7.520602 42 H 5.280926 6.500698 2.262613 3.352369 3.521172 43 H 4.705701 6.982306 3.837331 2.602945 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625566 6.152782 0.000000 10 N 15.692318 14.241984 13.681343 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821255 15.423174 12 C 1.321408 2.200126 1.341514 7.201611 14.609866 13 C 3.610147 2.432272 1.452609 4.906820 12.360033 14 C 4.482839 2.875953 2.439847 3.780511 11.382390 15 C 4.939956 3.754902 3.294224 3.592534 10.950825 16 C 5.567033 4.248835 4.218095 4.001561 11.076207 17 C 6.188419 5.228520 5.172243 4.759706 11.240766 18 C 6.480364 5.909363 5.551304 4.993121 11.045162 19 C 5.720225 5.397835 4.773866 4.965333 11.291199 20 C 4.790567 4.292730 3.550320 4.489877 11.404027 21 C 5.789285 4.341397 3.766942 2.407525 9.951614 22 C 7.091389 5.398172 5.049644 1.301142 8.877149 23 C 9.195603 7.255103 7.183479 2.306171 7.770790 24 C 9.307873 7.569482 7.258469 1.376669 6.866863 25 C 10.636327 8.983050 8.586954 2.458409 5.391225 26 C 11.812585 10.040204 9.744184 3.736385 4.832167 27 C 13.047333 11.342775 10.980906 4.875606 3.509408 28 C 13.224818 11.694974 11.193755 5.074081 2.595322 29 C 12.193001 10.809200 10.209114 4.227287 3.511381 30 C 10.865996 9.435910 8.869645 2.843748 4.834318 31 C 14.584246 13.101573 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574496 16.177873 33 H 2.148647 3.228253 2.129892 7.348134 14.530775 34 H 5.852591 4.211117 4.460634 4.124674 11.207298 35 H 7.527471 6.992447 6.631735 5.388743 10.715770 36 H 6.043901 4.889504 4.045172 2.564770 9.716908 37 H 10.054833 8.032602 8.076626 3.348709 7.733643 38 H 11.852781 9.950866 9.786035 4.090296 5.633830 39 H 13.956605 12.179338 11.879785 5.838750 3.489606 40 H 12.511704 11.286160 10.589258 4.860615 3.493034 41 H 10.090115 8.811844 8.149818 2.474762 5.651827 42 H 3.932297 3.306858 2.067297 4.960690 12.152944 43 H 4.154906 2.790466 2.084615 5.115241 12.454195 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060492 3.615610 1.517734 0.000000 15 C 4.680071 4.131144 2.687283 1.565047 0.000000 16 C 5.075400 5.052041 3.896613 2.591106 1.482718 17 C 5.831824 5.769989 4.997894 3.828726 2.454723 18 C 6.420085 5.923833 5.313466 4.369763 2.813791 19 C 5.880942 5.002176 4.510770 3.882125 2.425413 20 C 4.915451 3.924111 3.181871 2.683270 1.472572 21 C 5.488503 4.801304 2.599130 1.471724 1.581687 22 C 6.617467 6.182511 3.884518 2.622742 2.681124 23 C 8.507606 8.410291 6.087727 4.796095 4.887172 24 C 8.803025 8.386435 6.042519 4.837523 4.723833 25 C 10.203477 9.658072 7.322819 6.191121 5.953937 26 C 11.288794 10.873988 8.488826 7.335706 7.193040 27 C 12.581051 12.067147 9.696175 8.585989 8.361256 28 C 12.892427 12.178970 9.888104 8.853130 8.484776 29 C 11.961957 11.113207 8.913070 7.937714 7.470574 30 C 10.597477 9.809878 7.586696 6.568779 6.139892 31 C 14.289496 13.516066 11.248617 10.248160 9.840669 32 H 1.080144 3.134436 4.462589 4.877950 5.452563 33 H 3.148550 1.079562 2.878649 4.062512 4.430597 34 H 5.123577 5.452586 4.160397 2.760437 2.221624 35 H 7.487805 6.976982 6.342143 5.359611 3.797976 36 H 5.964510 4.904578 2.758844 2.181699 2.211476 37 H 9.279820 9.333737 7.032223 5.737958 5.863563 38 H 11.218101 10.984343 8.576807 7.390357 7.387635 39 H 13.432856 13.002728 10.603259 9.479056 9.310628 40 H 12.389218 11.395558 9.305762 8.417699 7.852760 41 H 9.921494 9.004410 6.888204 5.944418 5.410454 42 H 4.144097 2.666176 1.086697 2.175199 2.895936 43 H 3.901882 3.177155 1.093293 2.121453 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725783 4.038862 3.620601 2.644914 22 C 3.104047 4.127086 4.621794 4.560520 3.864020 23 C 4.749544 5.578007 6.285442 6.595019 6.128449 24 C 4.827586 5.531142 5.927118 6.117599 5.736721 25 C 6.067491 6.585255 6.785070 7.002130 6.782363 26 C 7.181418 7.699242 8.009249 8.322392 8.108963 27 C 8.371853 8.778057 8.951604 9.268357 9.156022 28 C 8.607207 8.896126 8.840946 9.080192 9.073054 29 C 7.711330 7.960626 7.756588 7.893766 7.915822 30 C 6.402051 6.755907 6.652772 6.765453 6.683983 31 C 9.965039 10.178040 10.037064 10.280953 10.346843 32 H 5.610199 6.297463 7.014707 6.626597 5.763044 33 H 5.521774 6.145612 6.050744 4.955888 3.930116 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480043 4.378059 4.351427 3.677933 2.713047 37 H 5.576278 6.349177 7.144587 7.560268 7.137611 38 H 7.277426 7.885892 8.378599 8.743421 8.450244 39 H 9.256082 9.672007 9.916971 10.283950 10.163924 40 H 8.173604 8.321037 7.930384 7.992965 8.107808 41 H 5.810627 6.126868 5.869492 5.857274 5.793953 42 H 4.299664 5.241502 5.259018 4.250281 2.948864 43 H 4.684336 5.885553 6.293554 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780041 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518873 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315468 7.332215 9.050943 9.467972 10.897933 33 H 5.015781 6.466257 8.799950 8.613861 9.790060 34 H 2.970564 3.095074 4.331083 4.712650 6.045147 35 H 4.852999 5.237611 6.648622 6.199275 6.863450 36 H 1.085218 2.126523 4.476677 3.905420 4.939806 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741012 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946879 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737266 4.031204 2.675346 2.145878 42 H 2.759197 4.155281 6.490843 6.216839 7.364741 43 H 3.071436 4.103669 6.084773 6.131410 7.412097 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243888 13.624946 12.745087 11.370393 33 H 11.060679 12.184858 12.180503 11.044742 9.796953 34 H 7.015275 8.278792 8.687458 7.934660 6.606564 35 H 8.041159 8.861419 8.657937 7.583575 6.612604 36 H 6.244990 7.312072 7.310680 6.236741 4.949921 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609185 9.727388 9.769101 8.696833 7.431338 43 H 8.483148 9.704623 9.981034 9.093785 7.780793 31 32 33 34 35 31 C 0.000000 32 H 15.035369 0.000000 33 H 13.469412 4.163579 0.000000 34 H 10.076653 5.522957 6.069743 0.000000 35 H 9.764542 8.052915 7.048973 4.189956 0.000000 36 H 8.628145 6.888598 4.887045 3.979837 5.095551 37 H 6.626178 9.743992 9.777947 5.031098 7.448032 38 H 4.584320 11.783619 11.266004 6.951073 8.482675 39 H 2.673876 14.058046 13.157561 9.082738 9.814425 40 H 2.675495 13.214857 11.232010 8.519188 7.681172 41 H 4.599063 10.739651 8.923935 6.167791 5.861433 42 H 11.075976 5.193384 2.573585 4.777065 6.232660 43 H 11.342377 4.808181 3.534751 4.762616 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585518 2.283897 0.000000 39 H 8.303477 4.712071 2.456256 0.000000 40 H 6.566191 6.320946 4.954723 4.299458 0.000000 41 H 4.166711 4.772114 4.293533 4.954555 2.478841 42 H 2.497734 7.499045 8.825680 10.684853 8.972538 43 H 3.210386 6.966712 8.492597 10.558910 9.547299 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177266 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241898 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2930488890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2589536514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2160 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001201 -0.000000244 0.000000069 2 9 -0.000000167 -0.000001761 0.000000008 3 9 -0.000000966 0.000000811 -0.000000081 4 8 0.000000943 0.000000441 0.000000085 5 1 0.000001111 0.000000495 0.000000036 6 7 -0.000000101 0.000001499 0.000000002 7 7 0.000000979 0.000000863 0.000000084 8 7 0.000000271 0.000001383 -0.000000002 9 7 0.000000068 0.000000038 0.000000069 10 7 -0.000000840 -0.000001120 0.000000042 11 6 0.000000695 0.000001066 -0.000000041 12 6 -0.000000361 0.000001615 -0.000000069 13 6 0.000000171 0.000001373 -0.000000053 14 6 0.000000334 0.000000547 0.000000002 15 6 -0.000000138 0.000000144 0.000000080 16 6 -0.000000081 -0.000000681 0.000000069 17 6 -0.000000563 -0.000001038 -0.000000047 18 6 -0.000001065 -0.000000935 -0.000000130 19 6 -0.000001483 -0.000000547 -0.000000081 20 6 -0.000001154 0.000000334 -0.000000018 21 6 0.000000022 0.000000473 -0.000000068 22 6 0.000000315 0.000000055 0.000000021 23 6 0.000001052 -0.000000528 0.000000073 24 6 0.000000483 -0.000000406 -0.000000013 25 6 0.000000169 -0.000000538 0.000000004 26 6 0.000000567 -0.000000800 0.000000108 27 6 0.000000331 -0.000000800 0.000000046 28 6 -0.000000368 -0.000000793 0.000000105 29 6 -0.000000781 -0.000000647 0.000000061 30 6 -0.000000507 -0.000000337 -0.000000003 31 6 -0.000000566 -0.000001052 -0.000000284 32 1 0.000000991 0.000000860 0.000000054 33 1 -0.000000731 0.000001834 -0.000000083 34 1 0.000000538 -0.000000780 0.000000071 35 1 -0.000001508 -0.000001424 -0.000000115 36 1 -0.000000366 0.000000796 -0.000000028 37 1 0.000001507 -0.000000775 0.000000098 38 1 0.000001155 -0.000000828 0.000000055 39 1 0.000000683 -0.000001106 0.000000019 40 1 -0.000001288 -0.000000526 -0.000000081 41 1 -0.000000814 -0.000000240 -0.000000040 42 1 -0.000000313 0.000001568 -0.000000043 43 1 0.000000574 0.000001711 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000090 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00118 0.00222 0.00633 0.01011 0.01227 Eigenvalues --- 0.01298 0.01549 0.01564 0.01654 0.01815 Eigenvalues --- 0.01866 0.01910 0.01954 0.02053 0.02100 Eigenvalues --- 0.02132 0.02158 0.02161 0.02194 0.02201 Eigenvalues --- 0.02214 0.02220 0.02243 0.02354 0.02402 Eigenvalues --- 0.02465 0.02517 0.02525 0.02606 0.02818 Eigenvalues --- 0.03153 0.03443 0.04498 0.05183 0.05304 Eigenvalues --- 0.05544 0.05837 0.06372 0.06817 0.07271 Eigenvalues --- 0.08095 0.08946 0.09277 0.10340 0.12204 Eigenvalues --- 0.13040 0.15139 0.15794 0.15863 0.15984 Eigenvalues --- 0.16001 0.16007 0.16020 0.16097 0.16121 Eigenvalues --- 0.16666 0.17506 0.18282 0.20355 0.20802 Eigenvalues --- 0.21997 0.22651 0.22907 0.23021 0.23847 Eigenvalues --- 0.23950 0.24397 0.24522 0.24888 0.24988 Eigenvalues --- 0.25081 0.25445 0.25900 0.26098 0.28358 Eigenvalues --- 0.29258 0.30046 0.30664 0.31325 0.32809 Eigenvalues --- 0.33222 0.33837 0.34396 0.34840 0.34993 Eigenvalues --- 0.35051 0.35192 0.35293 0.35324 0.35396 Eigenvalues --- 0.35425 0.35521 0.35636 0.35737 0.35833 Eigenvalues --- 0.36041 0.36454 0.37267 0.40536 0.42029 Eigenvalues --- 0.42558 0.42849 0.43790 0.45841 0.46416 Eigenvalues --- 0.46643 0.47537 0.48156 0.48689 0.49931 Eigenvalues --- 0.50566 0.51346 0.52519 0.53007 0.53070 Eigenvalues --- 0.54114 0.56342 0.56892 0.58064 0.60699 Eigenvalues --- 0.64860 0.67434 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.66967752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17981653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78116 -0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79111 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07631 A30 2.09346 0.00000 0.00000 -0.00001 -0.00001 2.09345 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94202 0.00000 0.00000 -0.00000 -0.00000 1.94202 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 -0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 -0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A63 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 A77 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 0.00001 0.00001 3.13631 D3 -0.00965 -0.00000 0.00000 -0.00000 -0.00000 -0.00965 D4 3.12079 0.00000 0.00000 -0.00000 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2.45198 -0.00000 0.00000 -0.00001 -0.00001 2.45197 D42 -0.09618 0.00000 0.00000 -0.00002 -0.00002 -0.09620 D43 0.07607 -0.00000 0.00000 0.00001 0.00001 0.07608 D44 2.66663 -0.00000 0.00000 0.00001 0.00001 2.66664 D45 -2.38879 -0.00000 0.00000 0.00001 0.00001 -2.38879 D46 0.20177 -0.00000 0.00000 0.00001 0.00001 0.20178 D47 -2.91250 0.00000 0.00000 0.00000 0.00000 -2.91250 D48 0.24614 0.00000 0.00000 -0.00000 -0.00000 0.24613 D49 -0.29182 0.00000 0.00000 0.00001 0.00001 -0.29181 D50 2.86682 0.00000 0.00000 0.00000 0.00000 2.86682 D51 2.25871 0.00000 0.00000 -0.00000 -0.00000 2.25871 D52 -0.86583 0.00000 0.00000 -0.00000 -0.00000 -0.86584 D53 0.08924 -0.00000 0.00000 -0.00000 -0.00000 0.08924 D54 3.10438 -0.00000 0.00000 -0.00000 -0.00000 3.10438 D55 -2.48431 -0.00000 0.00000 -0.00001 -0.00001 -2.48432 D56 0.53082 -0.00000 0.00000 -0.00001 -0.00001 0.53082 D57 1.25488 -0.00000 0.00000 -0.00001 -0.00001 1.25488 D58 -2.01317 -0.00000 0.00000 -0.00001 -0.00001 -2.01317 D59 -0.21481 -0.00000 0.00000 -0.00000 -0.00000 -0.21482 D60 -2.55932 -0.00000 0.00000 -0.00000 -0.00000 -2.55932 D61 2.28504 0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D64 -0.20087 0.00000 0.00000 -0.00000 -0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82826 0.00000 0.00000 -0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 0.00000 -0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D70 -2.44491 -0.00000 0.00000 -0.00000 -0.00000 -2.44491 D71 -0.26877 0.00000 0.00000 0.00000 0.00000 -0.26877 D72 2.66662 0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75175 -0.00000 0.00000 0.00001 0.00001 2.75176 D74 -0.25907 0.00000 0.00000 0.00000 0.00000 -0.25906 D75 -0.08220 -0.00000 0.00000 -0.00005 -0.00005 -0.08225 D76 3.04463 -0.00000 0.00000 -0.00004 -0.00004 3.04458 D77 1.24684 -0.00000 0.00000 -0.00005 -0.00005 1.24679 D78 -1.90952 -0.00000 0.00000 -0.00004 -0.00004 -1.90956 D79 -2.69603 -0.00000 0.00000 -0.00005 -0.00005 -2.69608 D80 0.43080 -0.00000 0.00000 -0.00004 -0.00004 0.43075 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95245 -0.00000 0.00000 0.00001 0.00001 -2.95244 D86 0.18987 -0.00000 0.00000 0.00001 0.00001 0.18988 D87 0.20051 -0.00000 0.00000 0.00001 0.00001 0.20052 D88 -2.94036 -0.00000 0.00000 0.00001 0.00001 -2.94035 D89 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00705 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000040 0.000004 NO Predicted change in Energy=-3.942718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678182 5.265782 7.283565 2 9 0 -1.111017 8.029982 3.892796 3 9 0 3.897580 9.709772 3.962300 4 8 0 3.114833 5.645530 4.846772 5 1 0 3.305228 5.419889 3.914589 6 7 0 5.271681 7.433099 0.934572 7 7 0 4.407514 6.016303 2.458066 8 7 0 4.979574 7.079159 3.073172 9 7 0 2.051295 7.512389 8.467073 10 7 0 -0.486801 9.388475 15.400569 11 6 0 4.606351 6.279152 1.178531 12 6 0 5.483540 7.910210 2.148492 13 6 0 4.950073 7.183757 4.521710 14 6 0 3.545555 6.938746 5.042110 15 6 0 2.435121 8.036267 4.933708 16 6 0 1.072694 7.564816 4.587329 17 6 0 0.123244 8.443621 4.216106 18 6 0 0.363697 9.863843 4.398364 19 6 0 1.651376 10.255457 4.347552 20 6 0 2.672405 9.404193 4.442845 21 6 0 3.087085 7.561459 6.294310 22 6 0 2.307769 6.889514 7.353871 23 6 0 1.028141 5.482503 8.855838 24 6 0 1.325801 6.727926 9.335112 25 6 0 0.937913 7.282068 10.646776 26 6 0 0.400830 6.470003 11.652973 27 6 0 0.030673 7.006968 12.875378 28 6 0 0.199834 8.375824 13.111733 29 6 0 0.742328 9.196082 12.116970 30 6 0 1.107126 8.648732 10.896925 31 6 0 -0.179940 8.936387 14.377786 32 1 0 4.258712 5.613562 0.402097 33 1 0 5.981543 8.834238 2.400718 34 1 0 0.846894 6.508601 4.651953 35 1 0 -0.458172 10.489122 4.741385 36 1 0 3.722793 8.338681 6.706014 37 1 0 0.461496 4.693817 9.328492 38 1 0 0.278756 5.404587 11.491270 39 1 0 -0.383108 6.371489 13.650028 40 1 0 0.874016 10.256033 12.302699 41 1 0 1.528134 9.277136 10.121290 42 1 0 5.324965 8.165705 4.797655 43 1 0 5.599285 6.415119 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188231 0.000000 3 F 5.975414 5.283234 0.000000 4 O 2.854143 4.945047 4.232381 0.000000 5 H 3.744466 5.129939 4.330849 0.977819 0.000000 6 N 7.610533 7.060184 4.029707 4.811726 4.098836 7 N 5.594459 6.047110 4.020506 2.741243 1.921511 8 N 5.649331 6.218613 2.980166 2.945880 2.502918 9 N 2.566544 5.584992 5.341370 4.209852 5.164883 10 N 9.357857 11.604481 12.253979 11.762824 12.730156 11 C 6.846352 6.566654 4.474471 4.010249 3.149170 12 C 6.916844 6.822399 3.007257 4.245028 3.750446 13 C 4.691667 6.152108 2.793105 2.416591 2.487035 14 C 3.363036 4.918880 2.994745 1.376984 1.906826 15 C 3.710845 3.695758 2.425497 2.487005 2.939579 16 C 3.594699 2.338236 3.601594 2.814481 3.168201 17 C 4.682499 1.341278 3.989131 4.144473 4.399874 18 C 5.585196 2.406954 3.564017 5.056084 5.351203 19 C 5.789451 3.576361 2.343421 4.862341 5.128879 20 C 5.117090 4.062671 1.351057 3.806106 4.068685 21 C 2.869454 4.859099 3.272678 2.401441 3.208891 22 C 1.742937 4.996779 4.688721 2.912798 3.870837 23 C 1.715099 5.974733 7.074616 4.522551 5.441046 24 C 2.543793 6.103461 6.661273 4.951506 5.917023 25 C 3.990563 7.097446 7.702960 6.407596 7.375245 26 C 4.708875 8.058509 9.048194 7.373597 8.331917 27 C 6.083945 9.112453 10.084695 8.707702 9.671467 28 C 6.769447 9.318087 9.958155 9.179395 10.147338 29 C 6.299594 8.510683 8.758889 8.431547 9.386541 30 C 4.982652 7.372980 7.549931 7.046592 8.000631 31 C 8.200849 10.565202 11.211897 10.607803 11.575433 32 H 7.357628 6.845295 5.439155 4.589621 3.644756 33 H 7.422600 7.292293 2.747363 4.936504 4.594807 34 H 3.026717 2.593132 4.475466 2.434419 2.787904 35 H 6.189504 2.682104 4.492987 6.019788 6.367409 36 H 3.735868 5.601358 3.072199 3.328582 4.060266 37 H 2.447283 6.568834 8.109407 5.294503 6.158273 38 H 4.436489 8.158491 9.397653 7.228467 8.158790 39 H 6.782577 9.923912 11.104975 9.500522 10.454096 40 H 7.123271 8.923123 8.888340 9.048140 9.982959 41 H 4.915908 6.878564 6.613214 6.597477 7.520608 42 H 5.280940 6.500697 2.262607 3.352369 3.521171 43 H 4.705727 6.982304 3.837332 2.602946 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192420 6.625572 6.152778 0.000000 10 N 15.692313 14.241988 13.681335 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821255 15.423179 12 C 1.321408 2.200126 1.341514 7.201599 14.609852 13 C 3.610147 2.432271 1.452609 4.906811 12.360014 14 C 4.482830 2.875962 2.439845 3.780509 11.382387 15 C 4.939937 3.754916 3.294222 3.592553 10.950857 16 C 5.566999 4.248845 4.218086 4.001602 11.076276 17 C 6.188379 5.228532 5.172234 4.759757 11.240867 18 C 6.480331 5.909381 5.551300 4.993167 11.045262 19 C 5.720206 5.397859 4.773869 4.965361 11.291264 20 C 4.790556 4.292755 3.550326 4.489889 11.404058 21 C 5.789277 4.341406 3.766943 2.407523 9.951613 22 C 7.091379 5.398178 5.049643 1.301142 8.877149 23 C 9.195592 7.255108 7.183479 2.306171 7.770789 24 C 9.307863 7.569486 7.258466 1.376668 6.866863 25 C 10.636319 8.983054 8.586949 2.458409 5.391224 26 C 11.812573 10.040203 9.744176 3.736384 4.832167 27 C 13.047322 11.342775 10.980897 4.875605 3.509407 28 C 13.224811 11.694979 11.193747 5.074081 2.595322 29 C 12.192998 10.809210 10.209109 4.227288 3.511380 30 C 10.865991 9.435920 8.869641 2.843750 4.834318 31 C 14.584240 13.101578 12.564402 6.476319 1.159582 32 H 2.149500 2.100322 3.130856 8.574502 16.177887 33 H 2.148646 3.228253 2.129892 7.348115 14.530753 34 H 5.852552 4.211118 4.460621 4.124719 11.207370 35 H 7.527438 6.992464 6.631732 5.388795 10.715896 36 H 6.043896 4.889514 4.045175 2.564759 9.716894 37 H 10.054821 8.032606 8.076628 3.348709 7.733641 38 H 11.852765 9.950859 9.786024 4.090293 5.633831 39 H 13.956592 12.179335 11.879774 5.838749 3.489606 40 H 12.511704 11.286173 10.589254 4.860616 3.493033 41 H 10.090114 8.811859 8.149817 2.474765 5.651827 42 H 3.932297 3.306859 2.067297 4.960682 12.152925 43 H 4.154913 2.790456 2.084615 5.115224 12.454156 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060492 3.615599 1.517734 0.000000 15 C 4.680070 4.131123 2.687285 1.565046 0.000000 16 C 5.075389 5.052009 3.896611 2.591107 1.482718 17 C 5.831813 5.769951 4.997892 3.828726 2.454723 18 C 6.420082 5.923800 5.313466 4.369763 2.813792 19 C 5.880951 5.002153 4.510773 3.882126 2.425415 20 C 4.915463 3.924095 3.181874 2.683270 1.472572 21 C 5.488504 4.801295 2.599133 1.471724 1.581689 22 C 6.617465 6.182500 3.884518 2.622742 2.681128 23 C 8.507602 8.410282 6.087732 4.796097 4.887168 24 C 8.803024 8.386424 6.042513 4.837522 4.723845 25 C 10.203478 9.658060 7.322809 6.191119 5.953957 26 C 11.288790 10.873974 8.488814 7.335702 7.193056 27 C 12.581049 12.067133 9.696160 8.585985 8.361277 28 C 12.892430 12.178958 9.888088 8.853127 8.484804 29 C 11.961966 11.113196 8.913055 7.937714 7.470608 30 C 10.597485 9.809868 7.586683 6.568779 6.139922 31 C 14.289500 13.516053 11.248599 10.248158 9.840700 32 H 1.080144 3.134436 4.462589 4.877953 5.452567 33 H 3.148549 1.079562 2.878650 4.062497 4.430565 34 H 5.123557 5.452551 4.160394 2.760438 2.221624 35 H 7.487802 6.976949 6.342145 5.359612 3.797976 36 H 5.964513 4.904572 2.758849 2.181699 2.211476 37 H 9.279815 9.333729 7.032231 5.737961 5.863556 38 H 11.218090 10.984326 8.576795 7.390351 7.387643 39 H 13.432850 13.002713 10.603244 9.479052 9.310646 40 H 12.389230 11.395548 9.305746 8.417700 7.852798 41 H 9.921505 9.004401 6.888192 5.944419 5.410488 42 H 4.144098 2.666175 1.086697 2.175198 2.895940 43 H 3.901879 3.177164 1.093294 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441979 2.733557 2.354441 1.332754 0.000000 21 C 2.640372 3.725788 4.038864 3.620601 2.644910 22 C 3.104061 4.127101 4.621803 4.560523 3.864018 23 C 4.749546 5.578008 6.285436 6.595010 6.128439 24 C 4.827618 5.531182 5.927149 6.117616 5.736726 25 C 6.067537 6.585317 6.785126 7.002164 6.782377 26 C 7.181458 7.699299 8.009300 8.322422 8.108974 27 C 8.371903 8.778128 8.951670 9.268397 9.156039 28 C 8.607269 8.896215 8.841032 9.080246 9.073079 29 C 7.711398 7.960723 7.756684 7.893827 7.915851 30 C 6.402114 6.755993 6.652855 6.765505 6.684008 31 C 9.965106 10.178137 10.037159 10.281014 10.346872 32 H 5.610194 6.297460 7.014712 6.626614 5.763063 33 H 5.521730 6.145558 6.050692 4.955843 3.930079 34 H 1.082012 2.111382 3.399328 3.844318 3.429383 35 H 3.304368 2.190442 1.088166 2.158679 3.326667 36 H 3.480046 4.378060 4.351425 3.677927 2.713036 37 H 5.576273 6.349168 7.144571 7.560252 7.137597 38 H 7.277453 7.885931 8.378633 8.743439 8.450248 39 H 9.256127 9.672073 9.917032 10.283987 10.163939 40 H 8.173680 8.321146 7.930495 7.993037 8.107844 41 H 5.810695 6.126961 5.869584 5.857333 5.793982 42 H 4.299665 5.241502 5.259020 4.250285 2.948867 43 H 4.684336 5.885552 6.293556 5.540445 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888796 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031936 2.508899 1.400121 27 C 7.277333 5.973777 4.413121 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486390 5.518875 4.950489 3.764434 2.421399 30 C 5.127033 4.133960 3.767928 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315472 7.332216 9.050940 9.467975 10.897939 33 H 5.015766 6.466242 8.799938 8.613844 9.790042 34 H 2.970572 3.095094 4.331094 4.712689 6.045199 35 H 4.853002 5.237622 6.648615 6.199313 6.863519 36 H 1.085218 2.126522 4.476678 3.905414 4.939797 37 H 4.931871 3.482662 1.080052 2.210129 2.943449 38 H 6.288657 4.841485 2.741012 2.737982 2.161618 39 H 8.219784 6.866641 5.076039 4.654666 3.404962 40 H 6.946880 6.154673 5.889923 4.632301 3.404501 41 H 4.474332 3.737268 4.031203 2.675347 2.145878 42 H 2.759202 4.155283 6.490849 6.216835 7.364731 43 H 3.071440 4.103669 6.084782 6.131400 7.412077 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455464 3.722321 32 H 11.924721 13.243891 13.624957 12.745104 11.370408 33 H 11.060660 12.184838 12.180482 11.044721 9.796933 34 H 7.015322 8.278847 8.687524 7.934731 6.606629 35 H 8.041222 8.861501 8.658044 7.583693 6.612705 36 H 6.244982 7.312063 7.310667 6.236726 4.949907 37 H 2.926043 4.256369 5.285694 5.303289 4.303275 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609175 9.727375 9.769085 8.696817 7.431325 43 H 8.483126 9.704596 9.981002 9.093753 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076723 5.522942 6.069701 0.000000 35 H 9.764661 8.052919 7.048921 4.189957 0.000000 36 H 8.628132 6.888603 4.887034 3.979843 5.095550 37 H 6.626177 9.743988 9.777937 5.031102 7.448013 38 H 4.584320 11.783611 11.265985 6.951106 8.482717 39 H 2.673876 14.058045 13.157541 9.082788 9.814502 40 H 2.675495 13.214879 11.231988 8.519265 7.681310 41 H 4.599064 10.739671 8.923914 6.167861 5.861543 42 H 11.075958 5.193386 2.573585 4.777064 6.232665 43 H 11.342341 4.808176 3.534767 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549638 0.000000 38 H 6.585512 2.283900 0.000000 39 H 8.303468 4.712071 2.456257 0.000000 40 H 6.566174 6.320944 4.954723 4.299458 0.000000 41 H 4.166693 4.772112 4.293533 4.954555 2.478842 42 H 2.497742 7.499054 8.825672 10.684840 8.972519 43 H 3.210395 6.966726 8.492579 10.558883 9.547263 41 42 43 41 H 0.000000 42 H 6.632669 0.000000 43 H 7.177239 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241883 0.0642009 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2921102722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2580150537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2700 2497. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 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 0.000001223 -0.000000200 0.000000129 2 9 -0.000000140 -0.000001626 0.000000026 3 9 -0.000001111 0.000000738 -0.000000097 4 8 0.000001265 0.000000642 -0.000000401 5 1 0.000001105 0.000000570 0.000000288 6 7 0.000000488 0.000001087 0.000000449 7 7 0.000000303 0.000000818 -0.000000015 8 7 0.000000595 0.000001063 0.000000125 9 7 0.000000010 0.000000013 -0.000000235 10 7 -0.000000835 -0.000001098 0.000000166 11 6 0.000000598 0.000001280 -0.000000050 12 6 -0.000000672 0.000002341 -0.000000730 13 6 0.000000402 0.000001494 0.000000031 14 6 -0.000000264 -0.000000347 0.000000282 15 6 -0.000000121 0.000001105 0.000000344 16 6 0.000000294 -0.000000816 -0.000000034 17 6 -0.000000532 -0.000001667 -0.000000055 18 6 -0.000001362 -0.000000518 0.000000067 19 6 -0.000001153 -0.000000515 0.000000015 20 6 -0.000001145 -0.000000249 -0.000000284 21 6 0.000000390 0.000000819 -0.000000585 22 6 0.000000238 0.000000164 0.000000098 23 6 0.000001112 -0.000000820 0.000000295 24 6 0.000000277 -0.000000354 0.000000119 25 6 0.000000280 -0.000000678 -0.000000088 26 6 0.000000443 -0.000000888 0.000000122 27 6 0.000000400 -0.000001553 -0.000000075 28 6 -0.000000342 -0.000000593 0.000000304 29 6 -0.000000642 -0.000000392 -0.000000464 30 6 -0.000000371 -0.000000146 0.000000118 31 6 -0.000000708 -0.000000921 -0.000000246 32 1 0.000000956 0.000000862 0.000000245 33 1 -0.000000639 0.000001764 0.000000003 34 1 0.000000500 -0.000000516 0.000000053 35 1 -0.000001602 -0.000001489 -0.000000126 36 1 -0.000000458 0.000000528 0.000000044 37 1 0.000001587 -0.000000698 0.000000078 38 1 0.000001145 -0.000000643 0.000000154 39 1 0.000000713 -0.000001088 0.000000048 40 1 -0.000001354 -0.000000525 -0.000000073 41 1 -0.000000980 -0.000000294 0.000000061 42 1 -0.000000301 0.000001498 -0.000000088 43 1 0.000000409 0.000001847 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000128 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -6.50D-11 DEPred=-3.94D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00121 0.00244 0.00440 0.00980 0.01206 Eigenvalues --- 0.01277 0.01550 0.01589 0.01610 0.01814 Eigenvalues --- 0.01868 0.01922 0.01964 0.02044 0.02100 Eigenvalues --- 0.02133 0.02159 0.02162 0.02195 0.02201 Eigenvalues --- 0.02214 0.02223 0.02242 0.02341 0.02371 Eigenvalues --- 0.02469 0.02521 0.02532 0.02602 0.02848 Eigenvalues --- 0.03106 0.03467 0.04389 0.05193 0.05491 Eigenvalues --- 0.05684 0.05814 0.06376 0.06821 0.07308 Eigenvalues --- 0.08078 0.08652 0.09273 0.10215 0.12044 Eigenvalues --- 0.13113 0.14894 0.15751 0.15869 0.15988 Eigenvalues --- 0.16002 0.16007 0.16023 0.16084 0.16121 Eigenvalues --- 0.16564 0.17413 0.18262 0.20383 0.20810 Eigenvalues --- 0.22004 0.22531 0.22886 0.23097 0.23881 Eigenvalues --- 0.23953 0.24399 0.24508 0.24855 0.24986 Eigenvalues --- 0.25104 0.25252 0.25861 0.26005 0.28388 Eigenvalues --- 0.29191 0.30110 0.30730 0.31390 0.32754 Eigenvalues --- 0.33208 0.33804 0.34382 0.34756 0.34993 Eigenvalues --- 0.35045 0.35208 0.35299 0.35330 0.35400 Eigenvalues --- 0.35426 0.35543 0.35632 0.35805 0.35837 Eigenvalues --- 0.36044 0.36335 0.37433 0.40311 0.41966 Eigenvalues --- 0.42572 0.43092 0.44552 0.45844 0.46489 Eigenvalues --- 0.46588 0.47546 0.48121 0.48717 0.49854 Eigenvalues --- 0.50491 0.51349 0.52410 0.52739 0.53369 Eigenvalues --- 0.54188 0.56395 0.56922 0.58120 0.60538 Eigenvalues --- 0.64892 0.67598 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.75160091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54552 0.45448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 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-0.00000 0.02279 D91 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D94 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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=-2.878638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678221 5.265768 7.283578 2 9 0 -1.111020 8.030000 3.892832 3 9 0 3.897583 9.709769 3.962290 4 8 0 3.114829 5.645532 4.846764 5 1 0 3.305226 5.419891 3.914582 6 7 0 5.271670 7.433091 0.934561 7 7 0 4.407509 6.016297 2.458061 8 7 0 4.979569 7.079156 3.073162 9 7 0 2.051296 7.512389 8.467070 10 7 0 -0.486833 9.388480 15.400553 11 6 0 4.606343 6.279143 1.178524 12 6 0 5.483528 7.910207 2.148478 13 6 0 4.950072 7.183755 4.521701 14 6 0 3.545556 6.938744 5.042106 15 6 0 2.435126 8.036274 4.933718 16 6 0 1.072694 7.564827 4.587350 17 6 0 0.123245 8.443635 4.216132 18 6 0 0.363704 9.863857 4.398385 19 6 0 1.651385 10.255464 4.347562 20 6 0 2.672412 9.404196 4.442849 21 6 0 3.087097 7.561456 6.294311 22 6 0 2.307783 6.889510 7.353873 23 6 0 1.028174 5.482489 8.855849 24 6 0 1.325812 6.727921 9.335114 25 6 0 0.937913 7.282066 10.646773 26 6 0 0.400826 6.470002 11.652969 27 6 0 0.030661 7.006969 12.875371 28 6 0 0.199817 8.375827 13.111723 29 6 0 0.742314 9.196083 12.116961 30 6 0 1.107121 8.648731 10.896920 31 6 0 -0.179966 8.936392 14.377772 32 1 0 4.258704 5.613550 0.402094 33 1 0 5.981531 8.834237 2.400702 34 1 0 0.846890 6.508614 4.651980 35 1 0 -0.458160 10.489139 4.741409 36 1 0 3.722814 8.338670 6.706016 37 1 0 0.461542 4.693797 9.328507 38 1 0 0.278753 5.404586 11.491268 39 1 0 -0.383123 6.371491 13.650019 40 1 0 0.873999 10.256035 12.302687 41 1 0 1.528131 9.277134 10.121285 42 1 0 5.324966 8.165703 4.797644 43 1 0 5.599285 6.415117 4.949495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975422 5.283233 0.000000 4 O 2.854142 4.945046 4.232378 0.000000 5 H 3.744467 5.129948 4.330844 0.977819 0.000000 6 N 7.610531 7.060198 4.029705 4.811722 4.098829 7 N 5.594454 6.047126 4.020506 2.741239 1.921505 8 N 5.649325 6.218621 2.980163 2.945878 2.502913 9 N 2.566544 5.584963 5.341376 4.209855 5.164885 10 N 9.357857 11.604427 12.253986 11.762826 12.730159 11 C 6.846350 6.566674 4.474470 4.010245 3.149163 12 C 6.916840 6.822403 3.007251 4.245025 3.750439 13 C 4.691657 6.152108 2.793102 2.416591 2.487032 14 C 3.363032 4.918879 2.994746 1.376983 1.906826 15 C 3.710856 3.695759 2.425497 2.487007 2.939587 16 C 3.594716 2.338236 3.601593 2.814481 3.168212 17 C 4.682522 1.341278 3.989130 4.144473 4.399882 18 C 5.585223 2.406954 3.564017 5.056085 5.351210 19 C 5.789471 3.576360 2.343421 4.862340 5.128881 20 C 5.117103 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859097 3.272683 2.401443 3.208893 22 C 1.742937 4.996772 4.688727 2.912800 3.870840 23 C 1.715099 5.974739 7.074625 4.522551 5.441048 24 C 2.543793 6.103441 6.661280 4.951508 5.917025 25 C 3.990563 7.097412 7.702967 6.407598 7.375247 26 C 4.708874 8.058474 9.048201 7.373601 8.331921 27 C 6.083945 9.112411 10.084702 8.707705 9.671470 28 C 6.769448 9.318039 9.958162 9.179398 10.147341 29 C 6.299595 8.510634 8.758895 8.431548 9.386542 30 C 4.982653 7.372939 7.549938 7.046593 8.000632 31 C 8.200849 10.565149 11.211903 10.607806 11.575435 32 H 7.357627 6.845321 5.439156 4.589615 3.644749 33 H 7.422596 7.292292 2.747354 4.936501 4.594801 34 H 3.026728 2.593132 4.475465 2.434420 2.787918 35 H 6.189536 2.682103 4.492988 6.019791 6.367416 36 H 3.735862 5.601360 3.072212 3.328582 4.060266 37 H 2.447283 6.568848 8.109416 5.294502 6.158274 38 H 4.436489 8.158462 9.397661 7.228472 8.158796 39 H 6.782576 9.923870 11.104983 9.500526 10.454100 40 H 7.123272 8.923071 8.888345 9.048141 9.982959 41 H 4.915909 6.878523 6.613221 6.597477 7.520608 42 H 5.280932 6.500693 2.262605 3.352369 3.521169 43 H 4.705709 6.982305 3.837329 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625573 6.152781 0.000000 10 N 15.692318 14.241991 13.681341 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423181 12 C 1.321408 2.200126 1.341515 7.201603 14.609859 13 C 3.610147 2.432271 1.452609 4.906816 12.360023 14 C 4.482831 2.875963 2.439846 3.780510 11.382389 15 C 4.939946 3.754927 3.294227 3.592542 10.950842 16 C 5.567012 4.248860 4.218094 4.001579 11.076244 17 C 6.188392 5.228547 5.172240 4.759734 11.240827 18 C 6.480342 5.909393 5.551305 4.993152 11.045230 19 C 5.720213 5.397867 4.773871 4.965353 11.291246 20 C 4.790562 4.292762 3.550328 4.489885 11.404049 21 C 5.789279 4.341407 3.766943 2.407525 9.951615 22 C 7.091381 5.398178 5.049643 1.301142 8.877149 23 C 9.195592 7.255104 7.183476 2.306171 7.770790 24 C 9.307865 7.569486 7.258467 1.376669 6.866863 25 C 10.636321 8.983055 8.586952 2.458409 5.391225 26 C 11.812576 10.040204 9.744180 3.736386 4.832167 27 C 13.047325 11.342776 10.980902 4.875606 3.509407 28 C 13.224815 11.694980 11.193752 5.074081 2.595322 29 C 12.193001 10.809211 10.209114 4.227288 3.511381 30 C 10.865995 9.435921 8.869645 2.843749 4.834318 31 C 14.584244 13.101580 12.564407 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574502 16.177886 33 H 2.148646 3.228253 2.129892 7.348119 14.530762 34 H 5.852567 4.211136 4.460630 4.124690 11.207331 35 H 7.527448 6.992477 6.631737 5.388781 10.715858 36 H 6.043900 4.889514 4.045175 2.564766 9.716903 37 H 10.054819 8.032601 8.076623 3.348709 7.733641 38 H 11.852768 9.950861 9.786029 4.090295 5.633830 39 H 13.956596 12.179337 11.879780 5.838750 3.489605 40 H 12.511707 11.286175 10.589259 4.860615 3.493034 41 H 10.090117 8.811860 8.149820 2.474762 5.651827 42 H 3.932298 3.306859 2.067297 4.960688 12.152937 43 H 4.154912 2.790453 2.084614 5.115229 12.454170 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615600 1.517734 0.000000 15 C 4.680082 4.131127 2.687285 1.565048 0.000000 16 C 5.075407 5.052014 3.896612 2.591106 1.482718 17 C 5.831831 5.769955 4.997892 3.828726 2.454723 18 C 6.420098 5.923802 5.313466 4.369764 2.813793 19 C 5.880961 5.002152 4.510771 3.882126 2.425414 20 C 4.915472 3.924094 3.181872 2.683271 1.472572 21 C 5.488507 4.801295 2.599130 1.471724 1.581687 22 C 6.617467 6.182501 3.884517 2.622742 2.681126 23 C 8.507600 8.410280 6.087728 4.796094 4.887171 24 C 8.803024 8.386426 6.042515 4.837522 4.723839 25 C 10.203478 9.658064 7.322814 6.191120 5.953947 26 C 11.288791 10.873978 8.488821 7.335704 7.193047 27 C 12.581050 12.067138 9.696168 8.585987 8.361266 28 C 12.892431 12.178963 9.888096 8.853129 8.484791 29 C 11.961967 11.113201 8.913062 7.937714 7.470592 30 C 10.597486 9.809872 7.586688 6.568779 6.139909 31 C 14.289502 13.516059 11.248607 10.248159 9.840685 32 H 1.080144 3.134436 4.462588 4.877954 5.452581 33 H 3.148549 1.079562 2.878651 4.062497 4.430565 34 H 5.123577 5.452559 4.160395 2.760436 2.221624 35 H 7.487817 6.976951 6.342145 5.359614 3.797978 36 H 5.964515 4.904574 2.758845 2.181699 2.211476 37 H 9.279812 9.333726 7.032224 5.737958 5.863562 38 H 11.218091 10.984332 8.576802 7.390354 7.387638 39 H 13.432851 13.002719 10.603252 9.479054 9.310636 40 H 12.389232 11.395553 9.305752 8.417700 7.852781 41 H 9.921507 9.004404 6.888197 5.944419 5.410473 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901877 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038868 3.620605 2.644913 22 C 3.104053 4.127097 4.621806 4.560527 3.864021 23 C 4.749547 5.578015 6.285451 6.595023 6.128448 24 C 4.827602 5.531167 5.927144 6.117616 5.736726 25 C 6.067514 6.585292 6.785110 7.002157 6.782374 26 C 7.181436 7.699274 8.009284 8.322415 8.108972 27 C 8.371877 8.778097 8.951649 9.268386 9.156034 28 C 8.607239 8.896179 8.841004 9.080231 9.073072 29 C 7.711367 7.960686 7.756654 7.893811 7.915843 30 C 6.402085 6.755960 6.652831 6.765493 6.684002 31 C 9.965074 10.178098 10.037128 10.280997 10.346864 32 H 5.610215 6.297483 7.014733 6.626628 5.763074 33 H 5.521731 6.145557 6.050689 4.955837 3.930075 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378063 4.351434 3.677937 2.713045 37 H 5.576279 6.349181 7.144592 7.560269 7.137608 38 H 7.277435 7.885912 8.378622 8.743436 8.450248 39 H 9.256102 9.672043 9.917011 10.283977 10.163935 40 H 8.173647 8.321105 7.930460 7.993018 8.107834 41 H 5.810666 6.126928 5.869559 5.857320 5.793975 42 H 4.299662 5.241498 5.259017 4.250279 2.948862 43 H 4.684336 5.885552 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092827 4.721726 3.031935 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133960 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315475 7.332217 9.050937 9.467974 10.897938 33 H 5.015766 6.466243 8.799936 8.613847 9.790047 34 H 2.970565 3.095079 4.331086 4.712664 6.045168 35 H 4.853007 5.237627 6.648635 6.199309 6.863502 36 H 1.085218 2.126522 4.476677 3.905418 4.939803 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741010 2.737983 2.161618 39 H 8.219787 6.866642 5.076038 4.654666 3.404962 40 H 6.946880 6.154672 5.889925 4.632301 3.404502 41 H 4.474333 3.737267 4.031205 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216839 7.364738 43 H 3.071435 4.103666 6.084772 6.131401 7.412083 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924719 13.243889 13.624955 12.745103 11.370408 33 H 11.060666 12.184845 12.180490 11.044728 9.796938 34 H 7.015291 8.278813 8.687487 7.934694 6.606594 35 H 8.041205 8.861477 8.658012 7.583659 6.612678 36 H 6.244988 7.312070 7.310675 6.236735 4.949915 37 H 2.926041 4.256368 5.285695 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727385 9.769095 8.696826 7.431332 43 H 8.483134 9.704606 9.981012 9.093762 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469398 4.163579 0.000000 34 H 10.076684 5.522966 6.069705 0.000000 35 H 9.764625 8.052940 7.048917 4.189956 0.000000 36 H 8.628140 6.888606 4.887036 3.979838 5.095561 37 H 6.626177 9.743984 9.777934 5.031099 7.448040 38 H 4.584319 11.783610 11.265992 6.951080 8.482707 39 H 2.673876 14.058043 13.157549 9.082755 9.814479 40 H 2.675496 13.214879 11.231995 8.519226 7.681269 41 H 4.599063 10.739671 8.923919 6.167826 5.861516 42 H 11.075969 5.193386 2.573586 4.777062 6.232661 43 H 11.342354 4.808172 3.534769 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585518 2.283893 0.000000 39 H 8.303475 4.712068 2.456256 0.000000 40 H 6.566183 6.320946 4.954723 4.299458 0.000000 41 H 4.166702 4.772115 4.293533 4.954555 2.478841 42 H 2.497738 7.499049 8.825680 10.684851 8.972529 43 H 3.210384 6.966713 8.492587 10.558894 9.547273 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241887 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2921222472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2580270403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000015 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001007 -0.000000152 -0.000000001 2 9 -0.000000308 -0.000001801 -0.000000057 3 9 -0.000001047 0.000000874 -0.000000016 4 8 0.000001046 0.000000457 0.000000046 5 1 0.000001102 0.000000493 0.000000013 6 7 0.000000089 0.000001287 0.000000098 7 7 0.000000731 0.000001036 0.000000030 8 7 0.000000198 0.000001341 -0.000000014 9 7 0.000000225 -0.000000153 0.000000102 10 7 -0.000000774 -0.000001124 -0.000000073 11 6 0.000000581 0.000001080 -0.000000123 12 6 -0.000000208 0.000001697 -0.000000000 13 6 0.000000248 0.000001340 0.000000021 14 6 0.000000273 0.000000679 0.000000017 15 6 -0.000000459 0.000000043 -0.000000026 16 6 0.000000103 -0.000000624 -0.000000014 17 6 -0.000000294 -0.000001070 0.000000018 18 6 -0.000001353 -0.000001122 -0.000000011 19 6 -0.000001391 -0.000000230 -0.000000053 20 6 -0.000000928 0.000000008 -0.000000069 21 6 0.000000103 0.000000501 -0.000000043 22 6 0.000000355 0.000000099 0.000000008 23 6 0.000001050 -0.000000513 0.000000106 24 6 0.000000443 -0.000000309 0.000000055 25 6 0.000000217 -0.000000560 0.000000000 26 6 0.000000597 -0.000000732 -0.000000007 27 6 0.000000396 -0.000001186 -0.000000032 28 6 -0.000000296 -0.000000799 -0.000000072 29 6 -0.000000702 -0.000000498 -0.000000222 30 6 -0.000000490 -0.000000448 -0.000000031 31 6 -0.000000766 -0.000000853 0.000000293 32 1 0.000000965 0.000000866 0.000000065 33 1 -0.000000695 0.000001832 -0.000000074 34 1 0.000000533 -0.000000680 0.000000031 35 1 -0.000001485 -0.000001427 -0.000000080 36 1 -0.000000400 0.000000780 -0.000000031 37 1 0.000001481 -0.000000789 0.000000068 38 1 0.000001137 -0.000000797 0.000000112 39 1 0.000000694 -0.000001117 0.000000112 40 1 -0.000001325 -0.000000466 -0.000000043 41 1 -0.000000903 -0.000000228 -0.000000033 42 1 -0.000000318 0.000001536 -0.000000060 43 1 0.000000567 0.000001726 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000095 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -1.18D-11 DEPred=-2.88D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00100 0.00219 0.00406 0.01039 0.01216 Eigenvalues --- 0.01289 0.01543 0.01577 0.01631 0.01815 Eigenvalues --- 0.01869 0.01929 0.01975 0.02049 0.02102 Eigenvalues --- 0.02133 0.02158 0.02161 0.02195 0.02202 Eigenvalues --- 0.02215 0.02226 0.02243 0.02353 0.02386 Eigenvalues --- 0.02472 0.02521 0.02533 0.02604 0.02835 Eigenvalues --- 0.03128 0.03474 0.04674 0.05215 0.05402 Eigenvalues --- 0.05509 0.05847 0.06373 0.06891 0.07382 Eigenvalues --- 0.08114 0.08731 0.09233 0.10353 0.12261 Eigenvalues --- 0.13081 0.14891 0.15804 0.15865 0.15996 Eigenvalues --- 0.16003 0.16007 0.16021 0.16068 0.16135 Eigenvalues --- 0.16550 0.17496 0.18322 0.20182 0.20810 Eigenvalues --- 0.22004 0.22546 0.22870 0.22997 0.23885 Eigenvalues --- 0.23960 0.24394 0.24623 0.24881 0.25018 Eigenvalues --- 0.25141 0.25240 0.25975 0.26040 0.28326 Eigenvalues --- 0.29304 0.30081 0.30962 0.31373 0.32818 Eigenvalues --- 0.33271 0.33961 0.34392 0.34852 0.34992 Eigenvalues --- 0.35091 0.35181 0.35301 0.35363 0.35405 Eigenvalues --- 0.35429 0.35592 0.35610 0.35750 0.35822 Eigenvalues --- 0.36066 0.36346 0.37151 0.40133 0.41968 Eigenvalues --- 0.42573 0.42901 0.45390 0.45849 0.46427 Eigenvalues --- 0.46621 0.47701 0.48173 0.49133 0.50005 Eigenvalues --- 0.50571 0.51307 0.52437 0.52550 0.53596 Eigenvalues --- 0.54266 0.56394 0.56918 0.58168 0.60470 Eigenvalues --- 0.64945 0.67575 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.63061309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34249 0.65751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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-0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000019 0.000004 NO Predicted change in Energy=-3.071395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678187 5.265779 7.283569 2 9 0 -1.111015 8.029995 3.892784 3 9 0 3.897586 9.709771 3.962304 4 8 0 3.114824 5.645533 4.846767 5 1 0 3.305227 5.419892 3.914585 6 7 0 5.271684 7.433091 0.934574 7 7 0 4.407515 6.016298 2.458070 8 7 0 4.979574 7.079156 3.073173 9 7 0 2.051286 7.512391 8.467070 10 7 0 -0.486795 9.388470 15.400574 11 6 0 4.606355 6.279144 1.178534 12 6 0 5.483537 7.910208 2.148492 13 6 0 4.950068 7.183756 4.521711 14 6 0 3.545549 6.938747 5.042109 15 6 0 2.435119 8.036274 4.933710 16 6 0 1.072692 7.564826 4.587328 17 6 0 0.123246 8.443632 4.216098 18 6 0 0.363701 9.863854 4.398353 19 6 0 1.651382 10.255464 4.347545 20 6 0 2.672408 9.404197 4.442844 21 6 0 3.087081 7.561460 6.294309 22 6 0 2.307763 6.889515 7.353870 23 6 0 1.028149 5.482497 8.855843 24 6 0 1.325799 6.727925 9.335113 25 6 0 0.937910 7.282066 10.646777 26 6 0 0.400839 6.469998 11.652978 27 6 0 0.030685 7.006963 12.875385 28 6 0 0.199835 8.375822 13.111736 29 6 0 0.742315 9.196082 12.116968 30 6 0 1.107113 8.648733 10.896922 31 6 0 -0.179938 8.936385 14.377789 32 1 0 4.258719 5.613551 0.402102 33 1 0 5.981539 8.834237 2.400717 34 1 0 0.846888 6.508613 4.651956 35 1 0 -0.458168 10.489136 4.741366 36 1 0 3.722793 8.338677 6.706016 37 1 0 0.461511 4.693808 9.328500 38 1 0 0.278772 5.404582 11.491278 39 1 0 -0.383086 6.371482 13.650038 40 1 0 0.873995 10.256035 12.302693 41 1 0 1.528110 9.277138 10.121283 42 1 0 5.324964 8.165702 4.797657 43 1 0 5.599278 6.415116 4.949509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188253 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854145 4.945043 4.232378 0.000000 5 H 3.744471 5.129942 4.330846 0.977819 0.000000 6 N 7.610533 7.060181 4.029711 4.811721 4.098828 7 N 5.594457 6.047111 4.020510 2.741239 1.921504 8 N 5.649329 6.218611 2.980166 2.945878 2.502912 9 N 2.566544 5.584994 5.341370 4.209854 5.164885 10 N 9.357858 11.604496 12.253981 11.762826 12.730160 11 C 6.846352 6.566655 4.474476 4.010244 3.149163 12 C 6.916842 6.822390 3.007255 4.245025 3.750439 13 C 4.691663 6.152105 2.793101 2.416591 2.487030 14 C 3.363035 4.918878 2.994743 1.376983 1.906826 15 C 3.710853 3.695758 2.425496 2.487006 2.939585 16 C 3.594712 2.338236 3.601593 2.814479 3.168207 17 C 4.682518 1.341278 3.989131 4.144471 4.399877 18 C 5.585217 2.406953 3.564017 5.056083 5.351206 19 C 5.789467 3.576360 2.343421 4.862340 5.128881 20 C 5.117099 4.062670 1.351057 3.806105 4.068685 21 C 2.869455 4.859101 3.272676 2.401442 3.208892 22 C 1.742937 4.996784 4.688721 2.912800 3.870840 23 C 1.715099 5.974757 7.074620 4.522554 5.441051 24 C 2.543793 6.103474 6.661275 4.951509 5.917027 25 C 3.990563 7.097458 7.702962 6.407598 7.375248 26 C 4.708875 8.058530 9.048196 7.373600 8.331922 27 C 6.083945 9.112474 10.084697 8.707704 9.671471 28 C 6.769447 9.318100 9.958157 9.179398 10.147342 29 C 6.299594 8.510686 8.758890 8.431549 9.386543 30 C 4.982652 7.372983 7.549932 7.046594 8.000634 31 C 8.200850 10.565215 11.211898 10.607806 11.575436 32 H 7.357628 6.845299 5.439162 4.589615 3.644749 33 H 7.422599 7.292283 2.747358 4.936501 4.594801 34 H 3.026728 2.593132 4.475466 2.434418 2.787913 35 H 6.189529 2.682102 4.492988 6.019789 6.367412 36 H 3.735865 5.601362 3.072200 3.328582 4.060265 37 H 2.447283 6.568865 8.109412 5.294505 6.158278 38 H 4.436490 8.158518 9.397655 7.228470 8.158795 39 H 6.782577 9.923938 11.104977 9.500524 10.454100 40 H 7.123271 8.923120 8.888340 9.048142 9.982961 41 H 4.915908 6.878557 6.613215 6.597479 7.520611 42 H 5.280937 6.500694 2.262603 3.352369 3.521168 43 H 4.705716 6.982301 3.837328 2.602945 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625572 6.152779 0.000000 10 N 15.692315 14.241988 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821256 15.423181 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906812 12.360012 14 C 4.482830 2.875962 2.439846 3.780509 11.382387 15 C 4.939942 3.754923 3.294226 3.592551 10.950857 16 C 5.567002 4.248850 4.218088 4.001599 11.076279 17 C 6.188377 5.228535 5.172233 4.759759 11.240879 18 C 6.480330 5.909384 5.551299 4.993174 11.045280 19 C 5.720206 5.397862 4.773868 4.965367 11.291277 20 C 4.790559 4.292760 3.550327 4.489891 11.404063 21 C 5.789278 4.341406 3.766943 2.407524 9.951614 22 C 7.091380 5.398178 5.049643 1.301142 8.877149 23 C 9.195593 7.255106 7.183478 2.306171 7.770790 24 C 9.307864 7.569486 7.258466 1.376669 6.866863 25 C 10.636320 8.983054 8.586949 2.458409 5.391225 26 C 11.812573 10.040201 9.744174 3.736384 4.832167 27 C 13.047323 11.342774 10.980895 4.875605 3.509407 28 C 13.224813 11.694979 11.193747 5.074081 2.595322 29 C 12.193000 10.809210 10.209111 4.227288 3.511381 30 C 10.865994 9.435921 8.869643 2.843750 4.834318 31 C 14.584242 13.101578 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574502 16.177889 33 H 2.148646 3.228254 2.129892 7.348116 14.530753 34 H 5.852556 4.211125 4.460624 4.124711 11.207367 35 H 7.527436 6.992467 6.631732 5.388807 10.715922 36 H 6.043897 4.889513 4.045174 2.564761 9.716894 37 H 10.054821 8.032605 8.076626 3.348709 7.733642 38 H 11.852765 9.950858 9.786022 4.090293 5.633831 39 H 13.956592 12.179334 11.879772 5.838749 3.489605 40 H 12.511707 11.286175 10.589257 4.860616 3.493034 41 H 10.090118 8.811861 8.149820 2.474765 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152924 43 H 4.154912 2.790452 2.084614 5.115223 12.454151 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060493 3.615598 1.517734 0.000000 15 C 4.680077 4.131124 2.687286 1.565048 0.000000 16 C 5.075395 5.052006 3.896610 2.591105 1.482717 17 C 5.831816 5.769944 4.997890 3.828725 2.454722 18 C 6.420085 5.923793 5.313465 4.369764 2.813792 19 C 5.880954 5.002147 4.510772 3.882127 2.425415 20 C 4.915468 3.924092 3.181873 2.683270 1.472571 21 C 5.488505 4.801294 2.599132 1.471723 1.581688 22 C 6.617466 6.182500 3.884517 2.622742 2.681128 23 C 8.507602 8.410281 6.087728 4.796096 4.887175 24 C 8.803025 8.386424 6.042512 4.837522 4.723846 25 C 10.203479 9.658060 7.322807 6.191119 5.953957 26 C 11.288790 10.873973 8.488811 7.335702 7.193058 27 C 12.581049 12.067132 9.696156 8.585985 8.361279 28 C 12.892431 12.178958 9.888087 8.853127 8.484804 29 C 11.961967 11.113197 8.913056 7.937714 7.470604 30 C 10.597487 9.809869 7.586684 6.568779 6.139919 31 C 14.289502 13.516053 11.248597 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877953 5.452576 33 H 3.148550 1.079562 2.878652 4.062497 4.430563 34 H 5.123564 5.452551 4.160393 2.760436 2.221624 35 H 7.487804 6.976942 6.342145 5.359614 3.797977 36 H 5.964513 4.904572 2.758846 2.181698 2.211476 37 H 9.279815 9.333728 7.032226 5.737960 5.863565 38 H 11.218089 10.984325 8.576790 7.390350 7.387648 39 H 13.432850 13.002711 10.603239 9.479051 9.310649 40 H 12.389233 11.395550 9.305748 8.417700 7.852793 41 H 9.921508 9.004404 6.888196 5.944421 5.410483 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901876 3.177167 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725790 4.038870 3.620606 2.644911 22 C 3.104061 4.127106 4.621812 4.560531 3.864021 23 C 4.749558 5.578029 6.285460 6.595028 6.128448 24 C 4.827621 5.531193 5.927165 6.117629 5.736731 25 C 6.067540 6.585328 6.785142 7.002176 6.782382 26 C 7.181465 7.699316 8.009321 8.322438 8.108982 27 C 8.371909 8.778145 8.951692 9.268413 9.156046 28 C 8.607271 8.896225 8.841048 9.080258 9.073084 29 C 7.711395 7.960726 7.756693 7.893835 7.915854 30 C 6.402110 6.755995 6.652863 6.765513 6.684011 31 C 9.965108 10.178147 10.037175 10.281027 10.346877 32 H 5.610202 6.297466 7.014718 6.626620 5.763070 33 H 5.521726 6.145550 6.050683 4.955833 3.930074 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351434 3.677935 2.713040 37 H 5.576288 6.349193 7.144599 7.560273 7.137609 38 H 7.277464 7.885953 8.378658 8.743458 8.450256 39 H 9.256136 9.672093 9.917058 10.284005 10.163947 40 H 8.173673 8.321144 7.930498 7.993041 8.107844 41 H 5.810686 6.126955 5.869584 5.857335 5.793982 42 H 4.299663 5.241500 5.259020 4.250284 2.948866 43 H 4.684334 5.885549 6.293554 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315473 7.332216 9.050940 9.467975 10.897940 33 H 5.015766 6.466242 8.799937 8.613844 9.790042 34 H 2.970568 3.095089 4.331101 4.712686 6.045196 35 H 4.853010 5.237634 6.648646 6.199335 6.863542 36 H 1.085218 2.126522 4.476676 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288657 4.841485 2.741013 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946881 6.154673 5.889923 4.632301 3.404502 41 H 4.474335 3.737269 4.031203 2.675347 2.145878 42 H 2.759202 4.155283 6.490846 6.216835 7.364731 43 H 3.071437 4.103666 6.084772 6.131395 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243892 13.624958 12.745105 11.370410 33 H 11.060659 12.184837 12.180483 11.044723 9.796935 34 H 7.015324 8.278848 8.687521 7.934723 6.606620 35 H 8.041252 8.861533 8.658068 7.583709 6.612719 36 H 6.244980 7.312061 7.310667 6.236729 4.949910 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727371 9.769084 8.696819 7.431327 43 H 8.483118 9.704588 9.980997 9.093752 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076719 5.522951 6.069699 0.000000 35 H 9.764686 8.052924 7.048912 4.189956 0.000000 36 H 8.628132 6.888604 4.887035 3.979840 5.095563 37 H 6.626178 9.743988 9.777936 5.031113 7.448049 38 H 4.584320 11.783611 11.265983 6.951113 8.482752 39 H 2.673877 14.058045 13.157539 9.082792 9.814537 40 H 2.675496 13.214881 11.231991 8.519253 7.681318 41 H 4.599063 10.739673 8.923919 6.167847 5.861548 42 H 11.075957 5.193386 2.573587 4.777063 6.232666 43 H 11.342337 4.808172 3.534771 4.762613 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585509 2.283901 0.000000 39 H 8.303465 4.712072 2.456256 0.000000 40 H 6.566179 6.320944 4.954723 4.299459 0.000000 41 H 4.166700 4.772112 4.293533 4.954555 2.478841 42 H 2.497740 7.499050 8.825667 10.684835 8.972523 43 H 3.210389 6.966714 8.492568 10.558872 9.547265 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915095888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574143911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001290 -0.000000299 0.000000072 2 9 -0.000000242 -0.000001733 0.000000062 3 9 -0.000001186 0.000000818 -0.000000177 4 8 0.000001070 0.000000443 0.000000030 5 1 0.000001024 0.000000455 0.000000033 6 7 -0.000000070 0.000001477 -0.000000056 7 7 0.000000905 0.000001060 0.000000024 8 7 0.000000024 0.000001387 0.000000067 9 7 -0.000000066 0.000000082 -0.000000050 10 7 -0.000000925 -0.000001077 -0.000000022 11 6 0.000000645 0.000001129 -0.000000008 12 6 -0.000000069 0.000001403 -0.000000101 13 6 0.000000310 0.000001372 0.000000031 14 6 0.000000099 0.000000423 -0.000000027 15 6 -0.000000016 0.000000141 0.000000113 16 6 -0.000000032 -0.000000627 0.000000041 17 6 -0.000000509 -0.000001320 0.000000012 18 6 -0.000001188 -0.000000729 -0.000000071 19 6 -0.000001478 -0.000000474 -0.000000031 20 6 -0.000000831 0.000000255 -0.000000078 21 6 -0.000000032 0.000000584 -0.000000250 22 6 0.000000364 0.000000057 0.000000140 23 6 0.000001132 -0.000000524 0.000000069 24 6 0.000000486 -0.000000390 0.000000056 25 6 0.000000202 -0.000000526 -0.000000011 26 6 0.000000632 -0.000000749 0.000000074 27 6 0.000000284 -0.000000848 0.000000016 28 6 -0.000000402 -0.000000764 0.000000042 29 6 -0.000000764 -0.000000629 0.000000038 30 6 -0.000000498 -0.000000408 0.000000013 31 6 -0.000000504 -0.000001082 -0.000000170 32 1 0.000000951 0.000000881 0.000000055 33 1 -0.000000731 0.000001836 -0.000000049 34 1 0.000000524 -0.000000754 0.000000071 35 1 -0.000001491 -0.000001454 -0.000000041 36 1 -0.000000350 0.000000774 0.000000029 37 1 0.000001491 -0.000000793 0.000000089 38 1 0.000001120 -0.000000833 0.000000065 39 1 0.000000652 -0.000001086 0.000000023 40 1 -0.000001302 -0.000000526 -0.000000067 41 1 -0.000000791 -0.000000239 -0.000000030 42 1 -0.000000348 0.000001561 -0.000000053 43 1 0.000000620 0.000001725 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000086 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= -5.00D-12 DEPred=-3.07D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00217 0.00457 0.00959 0.01204 Eigenvalues --- 0.01258 0.01537 0.01577 0.01636 0.01817 Eigenvalues --- 0.01868 0.01909 0.01960 0.02041 0.02101 Eigenvalues --- 0.02133 0.02158 0.02163 0.02197 0.02201 Eigenvalues --- 0.02213 0.02225 0.02246 0.02322 0.02361 Eigenvalues --- 0.02468 0.02521 0.02526 0.02604 0.02843 Eigenvalues --- 0.03131 0.03497 0.04594 0.05149 0.05440 Eigenvalues --- 0.05614 0.05823 0.06360 0.06871 0.07335 Eigenvalues --- 0.08083 0.08535 0.09233 0.10221 0.12147 Eigenvalues --- 0.13041 0.14623 0.15726 0.15862 0.15992 Eigenvalues --- 0.16002 0.16007 0.16018 0.16033 0.16139 Eigenvalues --- 0.16509 0.17392 0.18231 0.19874 0.20867 Eigenvalues --- 0.22000 0.22459 0.22805 0.22915 0.23873 Eigenvalues --- 0.23907 0.24414 0.24492 0.24897 0.25000 Eigenvalues --- 0.25072 0.25217 0.25968 0.26066 0.28344 Eigenvalues --- 0.29263 0.30040 0.30738 0.31132 0.32784 Eigenvalues --- 0.33174 0.33915 0.34368 0.34777 0.34994 Eigenvalues --- 0.35050 0.35178 0.35295 0.35369 0.35399 Eigenvalues --- 0.35430 0.35559 0.35600 0.35719 0.35826 Eigenvalues --- 0.36064 0.36440 0.36894 0.40073 0.41874 Eigenvalues --- 0.42568 0.42688 0.43812 0.45843 0.46425 Eigenvalues --- 0.46589 0.47591 0.48171 0.48873 0.50014 Eigenvalues --- 0.50562 0.51168 0.52062 0.52533 0.53240 Eigenvalues --- 0.54192 0.56462 0.56825 0.58108 0.60504 Eigenvalues --- 0.64698 0.67499 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.87178278D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55376 0.44624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98896 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-2.691537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678190 5.265777 7.283566 2 9 0 -1.111025 8.029983 3.892823 3 9 0 3.897568 9.709771 3.962282 4 8 0 3.114835 5.645530 4.846764 5 1 0 3.305236 5.419889 3.914582 6 7 0 5.271688 7.433094 0.934568 7 7 0 4.407522 6.016300 2.458065 8 7 0 4.979576 7.079162 3.073168 9 7 0 2.051295 7.512387 8.467070 10 7 0 -0.486803 9.388481 15.400562 11 6 0 4.606363 6.279145 1.178529 12 6 0 5.483537 7.910213 2.148486 13 6 0 4.950071 7.183763 4.521706 14 6 0 3.545555 6.938745 5.042106 15 6 0 2.435120 8.036268 4.933710 16 6 0 1.072692 7.564816 4.587338 17 6 0 0.123238 8.443621 4.216126 18 6 0 0.363691 9.863844 4.398388 19 6 0 1.651370 10.255456 4.347565 20 6 0 2.672401 9.404192 4.442845 21 6 0 3.087088 7.561456 6.294308 22 6 0 2.307772 6.889511 7.353869 23 6 0 1.028148 5.482497 8.855839 24 6 0 1.325802 6.727924 9.335110 25 6 0 0.937912 7.282067 10.646773 26 6 0 0.400815 6.470006 11.652966 27 6 0 0.030658 7.006973 12.875370 28 6 0 0.199832 8.375828 13.111728 29 6 0 0.742339 9.196081 12.116969 30 6 0 1.107137 8.648729 10.896925 31 6 0 -0.179943 8.936393 14.377779 32 1 0 4.258731 5.613549 0.402098 33 1 0 5.981535 8.834245 2.400711 34 1 0 0.846893 6.508601 4.651960 35 1 0 -0.458175 10.489120 4.741418 36 1 0 3.722799 8.338674 6.706014 37 1 0 0.461506 4.693811 9.328493 38 1 0 0.278728 5.404593 11.491260 39 1 0 -0.383134 6.371497 13.650016 40 1 0 0.874037 10.256031 12.302699 41 1 0 1.528154 9.277130 10.121292 42 1 0 5.324959 8.165713 4.797649 43 1 0 5.599288 6.415129 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188227 0.000000 3 F 5.975421 5.283230 0.000000 4 O 2.854149 4.945049 4.232379 0.000000 5 H 3.744474 5.129953 4.330845 0.977818 0.000000 6 N 7.610537 7.060211 4.029704 4.811723 4.098831 7 N 5.594462 6.047133 4.020504 2.741239 1.921505 8 N 5.649333 6.218626 2.980163 2.945879 2.502914 9 N 2.566544 5.584971 5.341380 4.209856 5.164887 10 N 9.357858 11.604449 12.253987 11.762829 12.730162 11 C 6.846356 6.566685 4.474468 4.010245 3.149164 12 C 6.916846 6.822412 3.007252 4.245026 3.750441 13 C 4.691668 6.152111 2.793105 2.416592 2.487033 14 C 3.363037 4.918880 2.994748 1.376984 1.906826 15 C 3.710848 3.695759 2.425498 2.487006 2.939585 16 C 3.594698 2.338236 3.601591 2.814482 3.168212 17 C 4.682495 1.341278 3.989128 4.144474 4.399885 18 C 5.585193 2.406954 3.564017 5.056086 5.351213 19 C 5.789449 3.576359 2.343421 4.862340 5.128884 20 C 5.117093 4.062670 1.351057 3.806106 4.068687 21 C 2.869455 4.859095 3.272687 2.401443 3.208893 22 C 1.742937 4.996768 4.688729 2.912802 3.870842 23 C 1.715099 5.974719 7.074625 4.522558 5.441054 24 C 2.543793 6.103440 6.661282 4.951512 5.917030 25 C 3.990563 7.097419 7.702969 6.407601 7.375251 26 C 4.708875 8.058474 9.048203 7.373605 8.331926 27 C 6.083946 9.112417 10.084704 8.707709 9.671475 28 C 6.769448 9.318056 9.958164 9.179401 10.147344 29 C 6.299594 8.510659 8.758896 8.431550 9.386544 30 C 4.982653 7.372960 7.549939 7.046595 8.000635 31 C 8.200850 10.565169 11.211904 10.607809 11.575438 32 H 7.357632 6.845333 5.439153 4.589616 3.644750 33 H 7.422602 7.292301 2.747357 4.936502 4.594803 34 H 3.026717 2.593132 4.475462 2.434420 2.787915 35 H 6.189499 2.682104 4.492988 6.019790 6.367419 36 H 3.735866 5.601356 3.072217 3.328582 4.060266 37 H 2.447283 6.568821 8.109415 5.294509 6.158281 38 H 4.436491 8.158452 9.397664 7.228478 8.158801 39 H 6.782578 9.923871 11.104984 9.500530 10.454105 40 H 7.123271 8.923103 8.888346 9.048141 9.982960 41 H 4.915908 6.878551 6.613222 6.597478 7.520610 42 H 5.280941 6.500693 2.262608 3.352369 3.521169 43 H 4.705727 6.982308 3.837332 2.602949 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625574 6.152779 0.000000 10 N 15.692315 14.241989 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821259 15.423182 12 C 1.321408 2.200126 1.341515 7.201601 14.609852 13 C 3.610147 2.432271 1.452609 4.906811 12.360012 14 C 4.482832 2.875962 2.439846 3.780510 11.382387 15 C 4.939947 3.754924 3.294226 3.592549 10.950850 16 C 5.567015 4.248859 4.218094 4.001591 11.076263 17 C 6.188403 5.228552 5.172245 4.759740 11.240842 18 C 6.480357 5.909401 5.551311 4.993148 11.045233 19 C 5.720226 5.397873 4.773876 4.965348 11.291243 20 C 4.790567 4.292763 3.550330 4.489887 11.404051 21 C 5.789281 4.341407 3.766943 2.407524 9.951612 22 C 7.091383 5.398180 5.049644 1.301142 8.877149 23 C 9.195597 7.255110 7.183481 2.306171 7.770791 24 C 9.307868 7.569489 7.258468 1.376669 6.866863 25 C 10.636323 8.983056 8.586950 2.458409 5.391225 26 C 11.812578 10.040207 9.744181 3.736385 4.832167 27 C 13.047327 11.342778 10.980900 4.875605 3.509408 28 C 13.224814 11.694980 11.193747 5.074080 2.595322 29 C 12.192999 10.809209 10.209107 4.227286 3.511381 30 C 10.865993 9.435919 8.869639 2.843748 4.834318 31 C 14.584243 13.101579 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177891 33 H 2.148646 3.228253 2.129892 7.348116 14.530751 34 H 5.852564 4.211130 4.460627 4.124710 11.207359 35 H 7.527466 6.992484 6.631743 5.388772 10.715857 36 H 6.043900 4.889513 4.045174 2.564760 9.716893 37 H 10.054825 8.032609 8.076630 3.348709 7.733643 38 H 11.852773 9.950867 9.786033 4.090296 5.633831 39 H 13.956598 12.179340 11.879780 5.838750 3.489606 40 H 12.511703 11.286171 10.589249 4.860614 3.493034 41 H 10.090115 8.811856 8.149811 2.474761 5.651827 42 H 3.932298 3.306859 2.067297 4.960681 12.152922 43 H 4.154911 2.790455 2.084615 5.115222 12.454154 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615600 1.517734 0.000000 15 C 4.680081 4.131127 2.687283 1.565046 0.000000 16 C 5.075408 5.052016 3.896612 2.591106 1.482718 17 C 5.831840 5.769963 4.997894 3.828726 2.454723 18 C 6.420111 5.923813 5.313467 4.369763 2.813792 19 C 5.880972 5.002162 4.510771 3.882125 2.425413 20 C 4.915474 3.924098 3.181872 2.683270 1.472572 21 C 5.488507 4.801296 2.599130 1.471724 1.581687 22 C 6.617469 6.182502 3.884518 2.622743 2.681127 23 C 8.507606 8.410285 6.087733 4.796098 4.887168 24 C 8.803028 8.386426 6.042514 4.837524 4.723841 25 C 10.203481 9.658062 7.322809 6.191120 5.953952 26 C 11.288795 10.873978 8.488819 7.335706 7.193051 27 C 12.581053 12.067137 9.696164 8.585988 8.361271 28 C 12.892433 12.178958 9.888087 8.853128 8.484798 29 C 11.961967 11.113194 8.913050 7.937712 7.470601 30 C 10.597487 9.809866 7.586678 6.568777 6.139917 31 C 14.289503 13.516053 11.248598 10.248158 9.840693 32 H 1.080144 3.134436 4.462588 4.877954 5.452580 33 H 3.148549 1.079562 2.878651 4.062498 4.430566 34 H 5.123572 5.452556 4.160394 2.760436 2.221624 35 H 7.487831 6.976963 6.342144 5.359611 3.797976 36 H 5.964515 4.904574 2.758844 2.181699 2.211477 37 H 9.279819 9.333732 7.032232 5.737962 5.863557 38 H 11.218097 10.984335 8.576805 7.390357 7.387639 39 H 13.432855 13.002718 10.603250 9.479055 9.310640 40 H 12.389230 11.395543 9.305737 8.417696 7.852791 41 H 9.921506 9.004396 6.888183 5.944416 5.410483 42 H 4.144098 2.666176 1.086697 2.175198 2.895934 43 H 3.901877 3.177165 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725784 4.038861 3.620598 2.644911 22 C 3.104054 4.127091 4.621794 4.560517 3.864018 23 C 4.749540 5.577997 6.285425 6.595004 6.128440 24 C 4.827607 5.531164 5.927131 6.117605 5.736724 25 C 6.067525 6.585296 6.785103 7.002148 6.782373 26 C 7.181443 7.699272 8.009271 8.322403 8.108970 27 C 8.371887 8.778100 8.951640 9.268377 9.156033 28 C 8.607255 8.896190 8.841004 9.080226 9.073073 29 C 7.711387 7.960703 7.756660 7.893810 7.915846 30 C 6.402104 6.755975 6.652834 6.765491 6.684005 31 C 9.965092 10.178111 10.037129 10.280994 10.346865 32 H 5.610216 6.297493 7.014747 6.626639 5.763077 33 H 5.521733 6.145565 6.050699 4.955847 3.930079 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378059 4.351424 3.677928 2.713043 37 H 5.576269 6.349158 7.144561 7.560246 7.137598 38 H 7.277437 7.885902 8.378603 8.743421 8.450244 39 H 9.256110 9.672042 9.916999 10.283965 10.163933 40 H 8.173670 8.321129 7.930473 7.993022 8.107838 41 H 5.810689 6.126949 5.869569 5.857322 5.793980 42 H 4.299661 5.241498 5.259015 4.250278 2.948861 43 H 4.684337 5.885554 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721727 3.031936 2.508900 1.400122 27 C 7.277335 5.973778 4.413122 3.780041 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486388 5.518873 4.950491 3.764434 2.421399 30 C 5.127031 4.133959 3.767930 2.485271 1.399635 31 C 8.826463 7.727468 6.624251 5.707286 4.231643 32 H 6.315475 7.332220 9.050944 9.467978 10.897943 33 H 5.015767 6.466244 8.799940 8.613846 9.790043 34 H 2.970569 3.095088 4.331090 4.712680 6.045189 35 H 4.852997 5.237610 6.648601 6.199290 6.863488 36 H 1.085218 2.126521 4.476677 3.905414 4.939797 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741012 2.737983 2.161618 39 H 8.219786 6.866643 5.076039 4.654666 3.404963 40 H 6.946876 6.154670 5.889925 4.632301 3.404502 41 H 4.474328 3.737265 4.031205 2.675346 2.145878 42 H 2.759199 4.155282 6.490850 6.216836 7.364731 43 H 3.071434 4.103667 6.084782 6.131400 7.412077 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624960 12.745107 11.370411 33 H 11.060664 12.184841 12.180482 11.044717 9.796929 34 H 7.015308 8.278833 8.687513 7.934723 6.606622 35 H 8.041184 8.861461 8.658006 7.583662 6.612678 36 H 6.244985 7.312065 7.310667 6.236723 4.949904 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609180 9.727378 9.769083 8.696810 7.431318 43 H 8.483132 9.704601 9.981000 9.093745 7.780758 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076712 5.522960 6.069703 0.000000 35 H 9.764622 8.052956 7.048929 4.189957 0.000000 36 H 8.628131 6.888606 4.887036 3.979842 5.095548 37 H 6.626179 9.743992 9.777939 5.031098 7.447999 38 H 4.584320 11.783616 11.265994 6.951091 8.482678 39 H 2.673877 14.058049 13.157546 9.082774 9.814458 40 H 2.675496 13.214882 11.231981 8.519258 7.681282 41 H 4.599064 10.739674 8.923907 6.167856 5.861525 42 H 11.075956 5.193385 2.573585 4.777061 6.232658 43 H 11.342339 4.808173 3.534767 4.762617 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585518 2.283896 0.000000 39 H 8.303471 4.712071 2.456256 0.000000 40 H 6.566170 6.320947 4.954723 4.299458 0.000000 41 H 4.166688 4.772115 4.293533 4.954555 2.478841 42 H 2.497737 7.499055 8.825682 10.684846 8.972509 43 H 3.210383 6.966727 8.492592 10.558891 9.547251 41 42 43 41 H 0.000000 42 H 6.632657 0.000000 43 H 7.177225 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241882 0.0642009 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920979136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2580027021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000019 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3314 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3013 2936. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001299 -0.000000182 0.000000065 2 9 -0.000000239 -0.000001754 -0.000000010 3 9 -0.000001150 0.000000823 -0.000000032 4 8 0.000001008 0.000000423 0.000000182 5 1 0.000001111 0.000000557 0.000000011 6 7 -0.000000074 0.000001338 0.000000143 7 7 0.000000816 0.000001012 -0.000000034 8 7 0.000000128 0.000001338 0.000000052 9 7 0.000000079 -0.000000016 -0.000000078 10 7 -0.000000834 -0.000001126 -0.000000022 11 6 0.000000642 0.000001034 -0.000000144 12 6 -0.000000086 0.000001674 -0.000000071 13 6 0.000000234 0.000001418 0.000000014 14 6 0.000000276 0.000000371 0.000000015 15 6 -0.000000366 0.000000345 0.000000098 16 6 0.000000114 -0.000000717 0.000000050 17 6 -0.000000504 -0.000001075 -0.000000016 18 6 -0.000001231 -0.000001063 -0.000000040 19 6 -0.000001323 -0.000000379 -0.000000109 20 6 -0.000000957 0.000000202 -0.000000117 21 6 0.000000079 0.000000437 -0.000000139 22 6 0.000000237 0.000000105 -0.000000017 23 6 0.000001071 -0.000000558 0.000000174 24 6 0.000000400 -0.000000387 0.000000010 25 6 0.000000200 -0.000000572 0.000000025 26 6 0.000000577 -0.000000745 0.000000095 27 6 0.000000396 -0.000001021 -0.000000024 28 6 -0.000000358 -0.000000781 0.000000041 29 6 -0.000000789 -0.000000589 -0.000000119 30 6 -0.000000480 -0.000000328 0.000000023 31 6 -0.000000623 -0.000000968 -0.000000048 32 1 0.000000956 0.000000869 0.000000053 33 1 -0.000000682 0.000001818 -0.000000087 34 1 0.000000505 -0.000000689 0.000000045 35 1 -0.000001525 -0.000001382 -0.000000091 36 1 -0.000000383 0.000000782 -0.000000023 37 1 0.000001551 -0.000000810 0.000000104 38 1 0.000001172 -0.000000823 0.000000097 39 1 0.000000712 -0.000001114 0.000000074 40 1 -0.000001341 -0.000000494 -0.000000076 41 1 -0.000000880 -0.000000232 -0.000000028 42 1 -0.000000294 0.000001545 -0.000000042 43 1 0.000000558 0.000001716 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000057 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -1.55D-11 DEPred=-2.69D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00204 0.00465 0.01006 0.01197 Eigenvalues --- 0.01281 0.01550 0.01598 0.01633 0.01816 Eigenvalues --- 0.01868 0.01910 0.01959 0.02051 0.02101 Eigenvalues --- 0.02132 0.02158 0.02162 0.02196 0.02201 Eigenvalues --- 0.02213 0.02225 0.02244 0.02332 0.02363 Eigenvalues --- 0.02469 0.02521 0.02536 0.02609 0.02883 Eigenvalues --- 0.03172 0.03463 0.04421 0.05205 0.05333 Eigenvalues --- 0.05576 0.05831 0.06354 0.06905 0.07320 Eigenvalues --- 0.08123 0.08585 0.09237 0.10297 0.12101 Eigenvalues --- 0.13031 0.14976 0.15733 0.15867 0.15991 Eigenvalues --- 0.16001 0.16007 0.16019 0.16033 0.16138 Eigenvalues --- 0.16536 0.17391 0.18268 0.20195 0.20822 Eigenvalues --- 0.21995 0.22533 0.22795 0.22890 0.23845 Eigenvalues --- 0.23929 0.24377 0.24473 0.24903 0.24998 Eigenvalues --- 0.25114 0.25249 0.25980 0.26468 0.28341 Eigenvalues --- 0.29236 0.30013 0.30715 0.31345 0.32787 Eigenvalues --- 0.33104 0.33701 0.34369 0.34780 0.34999 Eigenvalues --- 0.35057 0.35184 0.35297 0.35381 0.35399 Eigenvalues --- 0.35432 0.35564 0.35602 0.35731 0.35826 Eigenvalues --- 0.36048 0.36518 0.36731 0.40144 0.41917 Eigenvalues --- 0.42562 0.42680 0.43660 0.45844 0.46269 Eigenvalues --- 0.46604 0.47586 0.48138 0.48792 0.49980 Eigenvalues --- 0.50601 0.51275 0.52076 0.52575 0.53423 Eigenvalues --- 0.54262 0.56711 0.56843 0.58145 0.60625 Eigenvalues --- 0.64600 0.67419 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.25492415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82663 0.17337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-1.019028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678216 5.265768 7.283577 2 9 0 -1.111018 8.030001 3.892823 3 9 0 3.897585 9.709770 3.962297 4 8 0 3.114827 5.645532 4.846763 5 1 0 3.305225 5.419892 3.914581 6 7 0 5.271672 7.433092 0.934563 7 7 0 4.407511 6.016296 2.458062 8 7 0 4.979569 7.079156 3.073164 9 7 0 2.051293 7.512389 8.467070 10 7 0 -0.486825 9.388480 15.400556 11 6 0 4.606346 6.279143 1.178526 12 6 0 5.483528 7.910208 2.148481 13 6 0 4.950071 7.183755 4.521702 14 6 0 3.545554 6.938744 5.042107 15 6 0 2.435124 8.036275 4.933717 16 6 0 1.072694 7.564828 4.587347 17 6 0 0.123246 8.443636 4.216126 18 6 0 0.363705 9.863858 4.398379 19 6 0 1.651385 10.255465 4.347560 20 6 0 2.672412 9.404197 4.442850 21 6 0 3.087095 7.561456 6.294311 22 6 0 2.307779 6.889510 7.353872 23 6 0 1.028170 5.482489 8.855848 24 6 0 1.325809 6.727921 9.335114 25 6 0 0.937912 7.282065 10.646774 26 6 0 0.400829 6.470001 11.652971 27 6 0 0.030666 7.006968 12.875374 28 6 0 0.199821 8.375826 13.111725 29 6 0 0.742313 9.196083 12.116960 30 6 0 1.107118 8.648731 10.896919 31 6 0 -0.179961 8.936392 14.377774 32 1 0 4.258709 5.613549 0.402095 33 1 0 5.981529 8.834239 2.400705 34 1 0 0.846889 6.508615 4.651977 35 1 0 -0.458161 10.489140 4.741401 36 1 0 3.722811 8.338669 6.706017 37 1 0 0.461538 4.693797 9.328506 38 1 0 0.278758 5.404585 11.491271 39 1 0 -0.383114 6.371490 13.650024 40 1 0 0.873995 10.256036 12.302685 41 1 0 1.528124 9.277134 10.121282 42 1 0 5.324965 8.165701 4.797647 43 1 0 5.599283 6.415116 4.949496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188258 0.000000 3 F 5.975421 5.283233 0.000000 4 O 2.854143 4.945045 4.232378 0.000000 5 H 3.744469 5.129947 4.330846 0.977819 0.000000 6 N 7.610531 7.060194 4.029708 4.811721 4.098828 7 N 5.594456 6.047125 4.020510 2.741239 1.921504 8 N 5.649326 6.218618 2.980164 2.945878 2.502912 9 N 2.566544 5.584968 5.341372 4.209855 5.164886 10 N 9.357858 11.604439 12.253981 11.762827 12.730160 11 C 6.846351 6.566671 4.474475 4.010244 3.149163 12 C 6.916840 6.822398 3.007252 4.245024 3.750438 13 C 4.691658 6.152107 2.793102 2.416591 2.487032 14 C 3.363033 4.918878 2.994746 1.376983 1.906826 15 C 3.710856 3.695758 2.425497 2.487008 2.939588 16 C 3.594716 2.338236 3.601593 2.814481 3.168212 17 C 4.682523 1.341278 3.989130 4.144472 4.399881 18 C 5.585224 2.406954 3.564017 5.056085 5.351209 19 C 5.789472 3.576360 2.343421 4.862340 5.128882 20 C 5.117103 4.062670 1.351057 3.806106 4.068686 21 C 2.869454 4.859098 3.272681 2.401443 3.208893 22 C 1.742937 4.996775 4.688724 2.912800 3.870840 23 C 1.715099 5.974744 7.074623 4.522553 5.441050 24 C 2.543793 6.103447 6.661277 4.951509 5.917027 25 C 3.990563 7.097420 7.702963 6.407599 7.375248 26 C 4.708875 8.058485 9.048198 7.373602 8.331923 27 C 6.083945 9.112423 10.084698 8.707706 9.671471 28 C 6.769448 9.318049 9.958157 9.179399 10.147342 29 C 6.299594 8.510642 8.758890 8.431548 9.386542 30 C 4.982653 7.372945 7.549933 7.046594 8.000633 31 C 8.200850 10.565161 11.211898 10.607807 11.575436 32 H 7.357628 6.845320 5.439161 4.589615 3.644749 33 H 7.422595 7.292286 2.747353 4.936500 4.594800 34 H 3.026729 2.593132 4.475466 2.434420 2.787919 35 H 6.189538 2.682102 4.492988 6.019791 6.367416 36 H 3.735862 5.601361 3.072208 3.328582 4.060266 37 H 2.447283 6.568854 8.109415 5.294503 6.158276 38 H 4.436490 8.158474 9.397659 7.228474 8.158798 39 H 6.782577 9.923884 11.104979 9.500527 10.454102 40 H 7.123271 8.923076 8.888340 9.048141 9.982959 41 H 4.915908 6.878526 6.613215 6.597478 7.520608 42 H 5.280932 6.500693 2.262603 3.352369 3.521168 43 H 4.705710 6.982303 3.837328 2.602947 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625574 6.152780 0.000000 10 N 15.692316 14.241991 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423181 12 C 1.321408 2.200126 1.341515 7.201601 14.609856 13 C 3.610147 2.432271 1.452609 4.906815 12.360020 14 C 4.482831 2.875963 2.439846 3.780510 11.382388 15 C 4.939946 3.754929 3.294227 3.592543 10.950843 16 C 5.567010 4.248860 4.218093 4.001581 11.076249 17 C 6.188388 5.228546 5.172238 4.759738 11.240836 18 C 6.480338 5.909394 5.551303 4.993156 11.045238 19 C 5.720211 5.397869 4.773870 4.965356 11.291250 20 C 4.790562 4.292764 3.550328 4.489885 11.404049 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091380 5.398179 5.049643 1.301142 8.877149 23 C 9.195592 7.255106 7.183476 2.306171 7.770790 24 C 9.307864 7.569487 7.258467 1.376669 6.866863 25 C 10.636320 8.983055 8.586951 2.458409 5.391225 26 C 11.812575 10.040204 9.744179 3.736385 4.832167 27 C 13.047324 11.342777 10.980900 4.875605 3.509407 28 C 13.224813 11.694980 11.193750 5.074081 2.595322 29 C 12.192999 10.809211 10.209112 4.227287 3.511381 30 C 10.865993 9.435921 8.869644 2.843749 4.834318 31 C 14.584242 13.101580 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177887 33 H 2.148646 3.228254 2.129892 7.348117 14.530757 34 H 5.852566 4.211137 4.460629 4.124692 11.207335 35 H 7.527445 6.992477 6.631735 5.388787 10.715870 36 H 6.043899 4.889514 4.045174 2.564765 9.716900 37 H 10.054820 8.032603 8.076624 3.348709 7.733642 38 H 11.852768 9.950862 9.786028 4.090295 5.633830 39 H 13.956595 12.179337 11.879778 5.838750 3.489605 40 H 12.511705 11.286174 10.589257 4.860615 3.493034 41 H 10.090116 8.811860 8.149819 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960687 12.152933 43 H 4.154912 2.790452 2.084614 5.115229 12.454166 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615599 1.517734 0.000000 15 C 4.680083 4.131125 2.687285 1.565048 0.000000 16 C 5.075407 5.052011 3.896611 2.591105 1.482717 17 C 5.831830 5.769950 4.997891 3.828725 2.454723 18 C 6.420097 5.923797 5.313465 4.369765 2.813792 19 C 5.880962 5.002149 4.510771 3.882127 2.425414 20 C 4.915473 3.924093 3.181872 2.683271 1.472572 21 C 5.488507 4.801294 2.599130 1.471723 1.581687 22 C 6.617467 6.182500 3.884517 2.622742 2.681126 23 C 8.507601 8.410280 6.087728 4.796095 4.887172 24 C 8.803025 8.386424 6.042515 4.837522 4.723839 25 C 10.203479 9.658062 7.322812 6.191119 5.953947 26 C 11.288792 10.873976 8.488819 7.335704 7.193049 27 C 12.581051 12.067136 9.696165 8.585987 8.361268 28 C 12.892431 12.178960 9.888094 8.853128 8.484791 29 C 11.961967 11.113198 8.913060 7.937714 7.470592 30 C 10.597486 9.809869 7.586687 6.568778 6.139908 31 C 14.289502 13.516056 11.248605 10.248158 9.840686 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878651 4.062496 4.430562 34 H 5.123577 5.452557 4.160395 2.760436 2.221624 35 H 7.487816 6.976947 6.342146 5.359615 3.797978 36 H 5.964515 4.904573 2.758845 2.181698 2.211476 37 H 9.279814 9.333726 7.032224 5.737958 5.863563 38 H 11.218092 10.984330 8.576800 7.390354 7.387640 39 H 13.432852 13.002716 10.603249 9.479053 9.310638 40 H 12.389231 11.395550 9.305751 8.417699 7.852780 41 H 9.921507 9.004402 6.888196 5.944419 5.410472 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901876 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038869 3.620606 2.644913 22 C 3.104054 4.127098 4.621808 4.560529 3.864021 23 C 4.749549 5.578019 6.285455 6.595026 6.128448 24 C 4.827604 5.531172 5.927149 6.117619 5.736727 25 C 6.067517 6.585298 6.785116 7.002160 6.782374 26 C 7.181441 7.699283 8.009292 8.322420 8.108973 27 C 8.371882 8.778106 8.951657 9.268391 9.156035 28 C 8.607243 8.896186 8.841012 9.080235 9.073072 29 C 7.711369 7.960691 7.756659 7.893813 7.915842 30 C 6.402087 6.755965 6.652835 6.765495 6.684001 31 C 9.965078 10.178106 10.037136 10.281001 10.346864 32 H 5.610216 6.297483 7.014733 6.626630 5.763077 33 H 5.521727 6.145552 6.050683 4.955832 3.930072 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351435 3.677938 2.713044 37 H 5.576282 6.349186 7.144596 7.560272 7.137609 38 H 7.277441 7.885921 8.378631 8.743441 8.450249 39 H 9.256108 9.672053 9.917021 10.283982 10.163936 40 H 8.173648 8.321109 7.930464 7.993019 8.107832 41 H 5.810666 6.126930 5.869560 5.857319 5.793973 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315475 7.332218 9.050939 9.467975 10.897939 33 H 5.015764 6.466241 8.799935 8.613845 9.790044 34 H 2.970564 3.095080 4.331089 4.712667 6.045171 35 H 4.853010 5.237630 6.648641 6.199316 6.863511 36 H 1.085218 2.126522 4.476677 3.905417 4.939802 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031205 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216838 7.364736 43 H 3.071435 4.103666 6.084772 6.131400 7.412081 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243891 13.624957 12.745104 11.370408 33 H 11.060663 12.184842 12.180486 11.044724 9.796935 34 H 7.015296 8.278818 8.687491 7.934696 6.606596 35 H 8.041216 8.861489 8.658023 7.583668 6.612685 36 H 6.244986 7.312067 7.310673 6.236733 4.949914 37 H 2.926042 4.256369 5.285695 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609181 9.727381 9.769092 8.696824 7.431331 43 H 8.483131 9.704603 9.981010 9.093761 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469394 4.163579 0.000000 34 H 10.076688 5.522967 6.069701 0.000000 35 H 9.764636 8.052939 7.048912 4.189956 0.000000 36 H 8.628138 6.888606 4.887034 3.979837 5.095564 37 H 6.626178 9.743987 9.777934 5.031102 7.448046 38 H 4.584320 11.783612 11.265989 6.951086 8.482718 39 H 2.673876 14.058045 13.157545 9.082762 9.814492 40 H 2.675496 13.214879 11.231991 8.519227 7.681276 41 H 4.599063 10.739672 8.923916 6.167826 5.861520 42 H 11.075966 5.193386 2.573586 4.777062 6.232663 43 H 11.342351 4.808171 3.534771 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283896 0.000000 39 H 8.303472 4.712070 2.456256 0.000000 40 H 6.566182 6.320946 4.954723 4.299458 0.000000 41 H 4.166702 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499049 8.825678 10.684847 8.972527 43 H 3.210385 6.966713 8.492584 10.558890 9.547272 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2919733026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2578780988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000002 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2443 2223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001108 -0.000000220 0.000000027 2 9 -0.000000255 -0.000001788 0.000000004 3 9 -0.000001000 0.000000833 -0.000000133 4 8 0.000000962 0.000000500 0.000000070 5 1 0.000001120 0.000000484 0.000000021 6 7 0.000000082 0.000001373 0.000000002 7 7 0.000000739 0.000000959 0.000000023 8 7 0.000000189 0.000001367 -0.000000048 9 7 0.000000135 -0.000000060 0.000000047 10 7 -0.000000812 -0.000001127 -0.000000070 11 6 0.000000637 0.000001114 -0.000000003 12 6 -0.000000194 0.000001606 -0.000000070 13 6 0.000000123 0.000001329 0.000000065 14 6 0.000000307 0.000000814 -0.000000002 15 6 -0.000000234 -0.000000246 0.000000008 16 6 -0.000000048 -0.000000581 -0.000000049 17 6 -0.000000369 -0.000001032 -0.000000007 18 6 -0.000001207 -0.000000981 -0.000000028 19 6 -0.000001683 -0.000000354 -0.000000024 20 6 -0.000000877 0.000000176 -0.000000008 21 6 -0.000000001 0.000000501 -0.000000025 22 6 0.000000378 0.000000099 0.000000061 23 6 0.000001035 -0.000000545 0.000000039 24 6 0.000000528 -0.000000303 0.000000043 25 6 0.000000169 -0.000000510 0.000000020 26 6 0.000000598 -0.000000770 0.000000050 27 6 0.000000322 -0.000000973 0.000000015 28 6 -0.000000329 -0.000000837 -0.000000051 29 6 -0.000000714 -0.000000558 -0.000000057 30 6 -0.000000502 -0.000000421 -0.000000040 31 6 -0.000000672 -0.000000925 0.000000121 32 1 0.000000974 0.000000880 0.000000054 33 1 -0.000000702 0.000001831 -0.000000075 34 1 0.000000555 -0.000000758 0.000000031 35 1 -0.000001426 -0.000001464 -0.000000055 36 1 -0.000000375 0.000000770 -0.000000035 37 1 0.000001471 -0.000000801 0.000000091 38 1 0.000001124 -0.000000826 0.000000071 39 1 0.000000657 -0.000001104 0.000000058 40 1 -0.000001286 -0.000000495 -0.000000047 41 1 -0.000000816 -0.000000238 -0.000000031 42 1 -0.000000314 0.000001570 -0.000000058 43 1 0.000000600 0.000001710 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 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 0.000000309 RMS 0.000000082 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 1.91D-11 DEPred=-1.02D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00237 0.00461 0.00993 0.01240 Eigenvalues --- 0.01247 0.01547 0.01590 0.01644 0.01815 Eigenvalues --- 0.01867 0.01922 0.01962 0.02046 0.02101 Eigenvalues --- 0.02131 0.02157 0.02162 0.02197 0.02200 Eigenvalues --- 0.02214 0.02224 0.02246 0.02349 0.02361 Eigenvalues --- 0.02475 0.02524 0.02534 0.02607 0.02835 Eigenvalues --- 0.03148 0.03477 0.04741 0.05264 0.05323 Eigenvalues --- 0.05566 0.05845 0.06365 0.06912 0.07356 Eigenvalues --- 0.08118 0.08594 0.09236 0.10179 0.12098 Eigenvalues --- 0.13024 0.14955 0.15795 0.15874 0.15994 Eigenvalues --- 0.16002 0.16007 0.16019 0.16045 0.16125 Eigenvalues --- 0.16533 0.17497 0.18288 0.20073 0.20803 Eigenvalues --- 0.22006 0.22574 0.22828 0.22927 0.23878 Eigenvalues --- 0.23937 0.24387 0.24584 0.24897 0.25012 Eigenvalues --- 0.25188 0.25238 0.25976 0.26456 0.28293 Eigenvalues --- 0.29196 0.30074 0.30905 0.31261 0.32811 Eigenvalues --- 0.33273 0.33802 0.34381 0.34891 0.35002 Eigenvalues --- 0.35091 0.35180 0.35299 0.35377 0.35403 Eigenvalues --- 0.35431 0.35577 0.35605 0.35731 0.35826 Eigenvalues --- 0.36048 0.36556 0.36736 0.40130 0.41929 Eigenvalues --- 0.42561 0.42653 0.44675 0.45847 0.46281 Eigenvalues --- 0.46612 0.47616 0.48149 0.48925 0.50099 Eigenvalues --- 0.50530 0.51265 0.52250 0.52597 0.53639 Eigenvalues --- 0.54285 0.56716 0.57005 0.58227 0.60698 Eigenvalues --- 0.64624 0.67485 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.32993042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22997 0.77003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.942692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678183 5.265782 7.283565 2 9 0 -1.111020 8.029990 3.892791 3 9 0 3.897576 9.709774 3.962293 4 8 0 3.114827 5.645535 4.846766 5 1 0 3.305233 5.419891 3.914586 6 7 0 5.271690 7.433086 0.934574 7 7 0 4.407529 6.016292 2.458073 8 7 0 4.979577 7.079157 3.073174 9 7 0 2.051285 7.512392 8.467069 10 7 0 -0.486785 9.388468 15.400577 11 6 0 4.606370 6.279134 1.178536 12 6 0 5.483535 7.910209 2.148491 13 6 0 4.950068 7.183762 4.521712 14 6 0 3.545549 6.938749 5.042108 15 6 0 2.435116 8.036275 4.933708 16 6 0 1.072689 7.564824 4.587329 17 6 0 0.123240 8.443629 4.216103 18 6 0 0.363694 9.863851 4.398360 19 6 0 1.651373 10.255463 4.347548 20 6 0 2.672402 9.404198 4.442842 21 6 0 3.087079 7.561462 6.294308 22 6 0 2.307761 6.889517 7.353868 23 6 0 1.028143 5.482500 8.855839 24 6 0 1.325796 6.727926 9.335111 25 6 0 0.937909 7.282067 10.646776 26 6 0 0.400827 6.470001 11.652972 27 6 0 0.030675 7.006965 12.875380 28 6 0 0.199839 8.375821 13.111736 29 6 0 0.742331 9.196079 12.116973 30 6 0 1.107126 8.648731 10.896926 31 6 0 -0.179930 8.936383 14.377791 32 1 0 4.258742 5.613535 0.402106 33 1 0 5.981530 8.834243 2.400714 34 1 0 0.846888 6.508610 4.651954 35 1 0 -0.458175 10.489131 4.741378 36 1 0 3.722791 8.338679 6.706015 37 1 0 0.461505 4.693811 9.328495 38 1 0 0.278748 5.404587 11.491268 39 1 0 -0.383105 6.371486 13.650029 40 1 0 0.874022 10.256030 12.302702 41 1 0 1.528131 9.277135 10.121290 42 1 0 5.324957 8.165711 4.797654 43 1 0 5.599280 6.415127 4.949513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188242 0.000000 3 F 5.975419 5.283232 0.000000 4 O 2.854146 4.945046 4.232379 0.000000 5 H 3.744471 5.129949 4.330848 0.977819 0.000000 6 N 7.610532 7.060193 4.029712 4.811720 4.098827 7 N 5.594459 6.047130 4.020515 2.741240 1.921505 8 N 5.649330 6.218619 2.980168 2.945878 2.502911 9 N 2.566544 5.584989 5.341375 4.209854 5.164886 10 N 9.357858 11.604493 12.253987 11.762826 12.730161 11 C 6.846352 6.566675 4.474481 4.010244 3.149162 12 C 6.916842 6.822396 3.007255 4.245023 3.750437 13 C 4.691665 6.152108 2.793103 2.416591 2.487031 14 C 3.363035 4.918879 2.994746 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487007 2.939588 16 C 3.594706 2.338236 3.601592 2.814481 3.168212 17 C 4.682508 1.341278 3.989129 4.144473 4.399884 18 C 5.585207 2.406954 3.564017 5.056085 5.351212 19 C 5.789459 3.576359 2.343421 4.862340 5.128885 20 C 5.117096 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859098 3.272681 2.401442 3.208893 22 C 1.742937 4.996778 4.688725 2.912800 3.870841 23 C 1.715099 5.974745 7.074623 4.522554 5.441052 24 C 2.543793 6.103465 6.661279 4.951509 5.917028 25 C 3.990563 7.097451 7.702967 6.407599 7.375249 26 C 4.708875 8.058515 9.048201 7.373601 8.331923 27 C 6.083945 9.112461 10.084702 8.707705 9.671471 28 C 6.769448 9.318095 9.958162 9.179398 10.147343 29 C 6.299594 8.510690 8.758896 8.431548 9.386544 30 C 4.982653 7.372986 7.549938 7.046594 8.000635 31 C 8.200850 10.565212 11.211904 10.607806 11.575437 32 H 7.357629 6.845325 5.439168 4.589615 3.644748 33 H 7.422598 7.292282 2.747353 4.936499 4.594799 34 H 3.026722 2.593132 4.475464 2.434419 2.787916 35 H 6.189517 2.682103 4.492988 6.019790 6.367418 36 H 3.735865 5.601361 3.072208 3.328582 4.060265 37 H 2.447283 6.568851 8.109414 5.294506 6.158279 38 H 4.436490 8.158496 9.397660 7.228472 8.158796 39 H 6.782577 9.923921 11.104982 9.500525 10.454101 40 H 7.123271 8.923130 8.888346 9.048141 9.982962 41 H 4.915908 6.878568 6.613221 6.597479 7.520611 42 H 5.280938 6.500693 2.262604 3.352369 3.521168 43 H 4.705720 6.982304 3.837330 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152779 0.000000 10 N 15.692317 14.241990 13.681333 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609852 13 C 3.610147 2.432271 1.452609 4.906810 12.360008 14 C 4.482831 2.875965 2.439846 3.780510 11.382386 15 C 4.939946 3.754932 3.294228 3.592551 10.950857 16 C 5.567008 4.248863 4.218092 4.001598 11.076280 17 C 6.188389 5.228552 5.172240 4.759755 11.240877 18 C 6.480344 5.909402 5.551307 4.993167 11.045275 19 C 5.720218 5.397877 4.773875 4.965362 11.291274 20 C 4.790566 4.292770 3.550332 4.489891 11.404064 21 C 5.789279 4.341409 3.766944 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183478 2.306171 7.770790 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586949 2.458409 5.391225 26 C 11.812574 10.040204 9.744176 3.736385 4.832167 27 C 13.047324 11.342776 10.980896 4.875605 3.509408 28 C 13.224814 11.694981 11.193746 5.074080 2.595322 29 C 12.193001 10.809212 10.209109 4.227287 3.511381 30 C 10.865995 9.435923 8.869641 2.843749 4.834318 31 C 14.584243 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177894 33 H 2.148646 3.228254 2.129892 7.348114 14.530750 34 H 5.852559 4.211134 4.460626 4.124712 11.207371 35 H 7.527451 6.992485 6.631740 5.388797 10.715913 36 H 6.043900 4.889516 4.045175 2.564760 9.716892 37 H 10.054821 8.032606 8.076626 3.348709 7.733643 38 H 11.852766 9.950860 9.786025 4.090294 5.633830 39 H 13.956594 12.179336 11.879773 5.838750 3.489606 40 H 12.511708 11.286176 10.589253 4.860615 3.493034 41 H 10.090119 8.811863 8.149817 2.474763 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152920 43 H 4.154912 2.790451 2.084614 5.115219 12.454143 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680085 4.131124 2.687285 1.565048 0.000000 16 C 5.075407 5.052008 3.896611 2.591105 1.482718 17 C 5.831834 5.769950 4.997892 3.828726 2.454723 18 C 6.420106 5.923800 5.313466 4.369764 2.813792 19 C 5.880971 5.002153 4.510772 3.882126 2.425414 20 C 4.915479 3.924094 3.181873 2.683271 1.472572 21 C 5.488508 4.801294 2.599131 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507603 8.410281 6.087729 4.796096 4.887172 24 C 8.803027 8.386424 6.042511 4.837522 4.723845 25 C 10.203481 9.658060 7.322806 6.191119 5.953957 26 C 11.288792 10.873974 8.488812 7.335703 7.193056 27 C 12.581052 12.067133 9.696157 8.585985 8.361278 28 C 12.892434 12.178957 9.888084 8.853127 8.484804 29 C 11.961971 11.113196 8.913050 7.937713 7.470606 30 C 10.597490 9.809868 7.586679 6.568778 6.139921 31 C 14.289505 13.516052 11.248594 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062495 4.430560 34 H 5.123572 5.452551 4.160394 2.760436 2.221624 35 H 7.487825 6.976950 6.342146 5.359614 3.797977 36 H 5.964516 4.904573 2.758845 2.181698 2.211476 37 H 9.279816 9.333728 7.032227 5.737960 5.863562 38 H 11.218091 10.984327 8.576795 7.390352 7.387645 39 H 13.432852 13.002712 10.603240 9.479052 9.310647 40 H 12.389237 11.395548 9.305740 8.417698 7.852796 41 H 9.921512 9.004401 6.888188 5.944419 5.410487 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901875 3.177168 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725787 4.038867 3.620603 2.644911 22 C 3.104058 4.127100 4.621806 4.560525 3.864020 23 C 4.749552 5.578018 6.285448 6.595020 6.128446 24 C 4.827618 5.531185 5.927156 6.117622 5.736730 25 C 6.067538 6.585321 6.785133 7.002170 6.782382 26 C 7.181459 7.699304 8.009307 8.322428 8.108980 27 C 8.371905 8.778134 8.951680 9.268404 9.156044 28 C 8.607271 8.896221 8.841041 9.080254 9.073084 29 C 7.711399 7.960728 7.756692 7.893834 7.915856 30 C 6.402114 6.755997 6.652862 6.765512 6.684013 31 C 9.965108 10.178144 10.037170 10.281023 10.346877 32 H 5.610218 6.297489 7.014744 6.626641 5.763084 33 H 5.521723 6.145549 6.050683 4.955833 3.930071 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378063 4.351431 3.677934 2.713042 37 H 5.576282 6.349181 7.144587 7.560264 7.137606 38 H 7.277454 7.885936 8.378640 8.743445 8.450253 39 H 9.256130 9.672080 9.917042 10.283995 10.163945 40 H 8.173680 8.321151 7.930502 7.993044 8.107848 41 H 5.810694 6.126964 5.869590 5.857339 5.793986 42 H 4.299661 5.241498 5.259017 4.250280 2.948862 43 H 4.684336 5.885552 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486389 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467978 10.897944 33 H 5.015764 6.466241 8.799936 8.613843 9.790041 34 H 2.970569 3.095089 4.331097 4.712686 6.045197 35 H 4.853006 5.237626 6.648631 6.199322 6.863529 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404962 40 H 6.946879 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675347 2.145878 42 H 2.759200 4.155282 6.490848 6.216834 7.364729 43 H 3.071434 4.103665 6.084774 6.131393 7.412069 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624963 12.745111 11.370415 33 H 11.060659 12.184837 12.180480 11.044719 9.796931 34 H 7.015320 8.278846 8.687523 7.934729 6.606627 35 H 8.041233 8.861514 8.658057 7.583706 6.612716 36 H 6.244981 7.312062 7.310666 6.236725 4.949906 37 H 2.926043 4.256370 5.285696 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609174 9.727372 9.769081 8.696812 7.431321 43 H 8.483118 9.704586 9.980990 9.093741 7.780756 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469387 4.163579 0.000000 34 H 10.076723 5.522962 6.069695 0.000000 35 H 9.764676 8.052951 7.048912 4.189956 0.000000 36 H 8.628130 6.888608 4.887034 3.979841 5.095558 37 H 6.626179 9.743989 9.777935 5.031108 7.448032 38 H 4.584320 11.783612 11.265986 6.951105 8.482727 39 H 2.673877 14.058048 13.157540 9.082788 9.814515 40 H 2.675496 13.214888 11.231985 8.519263 7.681322 41 H 4.599063 10.739680 8.923912 6.167857 5.861553 42 H 11.075953 5.193386 2.573586 4.777061 6.232662 43 H 11.342329 4.808170 3.534773 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585512 2.283898 0.000000 39 H 8.303467 4.712071 2.456256 0.000000 40 H 6.566173 6.320946 4.954723 4.299459 0.000000 41 H 4.166693 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499052 8.825673 10.684838 8.972514 43 H 3.210384 6.966717 8.492574 10.558874 9.547250 41 42 43 41 H 0.000000 42 H 6.632665 0.000000 43 H 7.177229 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241875 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913774492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572822587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000020 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2628 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000000311 0.000000123 2 9 -0.000000242 -0.000001756 0.000000053 3 9 -0.000001174 0.000000803 -0.000000095 4 8 0.000001038 0.000000454 -0.000000094 5 1 0.000001052 0.000000499 0.000000139 6 7 0.000000061 0.000001463 -0.000000086 7 7 0.000000740 0.000001103 0.000000053 8 7 0.000000190 0.000001313 -0.000000034 9 7 -0.000000095 0.000000083 -0.000000036 10 7 -0.000000913 -0.000001070 -0.000000008 11 6 0.000000548 0.000001077 0.000000072 12 6 -0.000000163 0.000001498 0.000000025 13 6 0.000000305 0.000001361 -0.000000029 14 6 0.000000210 0.000000523 0.000000006 15 6 -0.000000133 0.000000206 -0.000000055 16 6 0.000000038 -0.000000645 0.000000064 17 6 -0.000000564 -0.000001239 -0.000000024 18 6 -0.000001124 -0.000000911 -0.000000068 19 6 -0.000001276 -0.000000362 -0.000000072 20 6 -0.000001030 0.000000173 -0.000000088 21 6 0.000000007 0.000000545 -0.000000094 22 6 0.000000424 0.000000031 0.000000075 23 6 0.000001189 -0.000000523 0.000000071 24 6 0.000000445 -0.000000405 0.000000065 25 6 0.000000216 -0.000000503 0.000000007 26 6 0.000000665 -0.000000773 0.000000048 27 6 0.000000354 -0.000000853 0.000000074 28 6 -0.000000387 -0.000000802 0.000000037 29 6 -0.000000832 -0.000000583 0.000000017 30 6 -0.000000519 -0.000000448 -0.000000023 31 6 -0.000000556 -0.000001060 -0.000000140 32 1 0.000000923 0.000000890 0.000000032 33 1 -0.000000680 0.000001841 -0.000000057 34 1 0.000000518 -0.000000759 0.000000070 35 1 -0.000001547 -0.000001407 -0.000000057 36 1 -0.000000385 0.000000773 -0.000000005 37 1 0.000001514 -0.000000792 0.000000095 38 1 0.000001175 -0.000000830 0.000000086 39 1 0.000000691 -0.000001098 0.000000046 40 1 -0.000001356 -0.000000512 -0.000000085 41 1 -0.000000841 -0.000000229 -0.000000059 42 1 -0.000000338 0.000001530 -0.000000049 43 1 0.000000599 0.000001705 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000078 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -9.09D-12 DEPred=-1.94D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00284 0.00411 0.00955 0.01221 Eigenvalues --- 0.01278 0.01549 0.01602 0.01643 0.01818 Eigenvalues --- 0.01867 0.01907 0.01961 0.02045 0.02101 Eigenvalues --- 0.02134 0.02158 0.02162 0.02196 0.02203 Eigenvalues --- 0.02213 0.02226 0.02246 0.02296 0.02364 Eigenvalues --- 0.02483 0.02521 0.02534 0.02610 0.02919 Eigenvalues --- 0.03118 0.03487 0.04532 0.05202 0.05322 Eigenvalues --- 0.05655 0.05825 0.06352 0.06894 0.07300 Eigenvalues --- 0.08107 0.08486 0.09229 0.10264 0.12149 Eigenvalues --- 0.13076 0.14618 0.15730 0.15870 0.15986 Eigenvalues --- 0.16000 0.16005 0.16008 0.16030 0.16130 Eigenvalues --- 0.16492 0.17396 0.18296 0.19959 0.20862 Eigenvalues --- 0.22002 0.22443 0.22762 0.22909 0.23875 Eigenvalues --- 0.23897 0.24419 0.24498 0.24908 0.25006 Eigenvalues --- 0.25188 0.25265 0.25983 0.26279 0.28305 Eigenvalues --- 0.29295 0.30056 0.30819 0.31248 0.32781 Eigenvalues --- 0.33177 0.33851 0.34349 0.34801 0.35002 Eigenvalues --- 0.35058 0.35186 0.35297 0.35390 0.35400 Eigenvalues --- 0.35433 0.35569 0.35602 0.35722 0.35831 Eigenvalues --- 0.36049 0.36578 0.36617 0.40051 0.41865 Eigenvalues --- 0.42552 0.42592 0.44004 0.45842 0.46251 Eigenvalues --- 0.46580 0.47553 0.48141 0.48804 0.50025 Eigenvalues --- 0.50642 0.51248 0.52023 0.52621 0.53430 Eigenvalues --- 0.54291 0.56718 0.56998 0.58207 0.60757 Eigenvalues --- 0.64538 0.67519 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.34275846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03492032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 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0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.585022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678277 5.265738 7.283601 2 9 0 -1.111013 8.030009 3.892885 3 9 0 3.897601 9.709759 3.962311 4 8 0 3.114834 5.645521 4.846758 5 1 0 3.305206 5.419893 3.914567 6 7 0 5.271643 7.433116 0.934544 7 7 0 4.407461 6.016322 2.458033 8 7 0 4.979552 7.079159 3.073143 9 7 0 2.051312 7.512377 8.467072 10 7 0 -0.486902 9.388516 15.400511 11 6 0 4.606290 6.279181 1.178498 12 6 0 5.483523 7.910211 2.148467 13 6 0 4.950078 7.183738 4.521684 14 6 0 3.545568 6.938730 5.042106 15 6 0 2.435142 8.036267 4.933737 16 6 0 1.072705 7.564827 4.587385 17 6 0 0.123257 8.443639 4.216173 18 6 0 0.363725 9.863859 4.398421 19 6 0 1.651407 10.255463 4.347589 20 6 0 2.672430 9.404189 4.442871 21 6 0 3.087128 7.561436 6.294319 22 6 0 2.307815 6.889490 7.353884 23 6 0 1.028220 5.482465 8.855867 24 6 0 1.325834 6.727908 9.335120 25 6 0 0.937917 7.282062 10.646770 26 6 0 0.400829 6.470003 11.652970 27 6 0 0.030646 7.006981 12.875362 28 6 0 0.199784 8.375843 13.111700 29 6 0 0.742280 9.196094 12.116933 30 6 0 1.107106 8.648732 10.896902 31 6 0 -0.180019 8.936419 14.377738 32 1 0 4.258628 5.613607 0.402062 33 1 0 5.981548 8.834227 2.400699 34 1 0 0.846895 6.508616 4.652021 35 1 0 -0.458134 10.489146 4.741451 36 1 0 3.722853 8.338644 6.706022 37 1 0 0.461597 4.693769 9.328529 38 1 0 0.278770 5.404585 11.491280 39 1 0 -0.383137 6.371507 13.650014 40 1 0 0.873949 10.256050 12.302648 41 1 0 1.528115 9.277131 10.121263 42 1 0 5.324984 8.165678 4.797635 43 1 0 5.599293 6.415088 4.949457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188284 0.000000 3 F 5.975424 5.283237 0.000000 4 O 2.854143 4.945042 4.232376 0.000000 5 H 3.744469 5.129928 4.330839 0.977818 0.000000 6 N 7.610540 7.060195 4.029698 4.811729 4.098838 7 N 5.594455 6.047090 4.020483 2.741238 1.921506 8 N 5.649324 6.218607 2.980150 2.945879 2.502917 9 N 2.566544 5.584928 5.341361 4.209858 5.164885 10 N 9.357859 11.604331 12.253957 11.762832 12.730159 11 C 6.846357 6.566646 4.474452 4.010249 3.149170 12 C 6.916844 6.822408 3.007250 4.245031 3.750448 13 C 4.691651 6.152104 2.793097 2.416590 2.487035 14 C 3.363031 4.918877 2.994743 1.376983 1.906825 15 C 3.710867 3.695758 2.425496 2.487009 2.939580 16 C 3.594734 2.338236 3.601595 2.814480 3.168199 17 C 4.682548 1.341278 3.989133 4.144470 4.399864 18 C 5.585251 2.406953 3.564017 5.056084 5.351192 19 C 5.789495 3.576362 2.343421 4.862341 5.128869 20 C 5.117115 4.062671 1.351057 3.806105 4.068676 21 C 2.869454 4.859097 3.272678 2.401444 3.208891 22 C 1.742937 4.996767 4.688721 2.912803 3.870840 23 C 1.715099 5.974737 7.074620 4.522554 5.441049 24 C 2.543794 6.103410 6.661268 4.951512 5.917027 25 C 3.990564 7.097358 7.702949 6.407602 7.375248 26 C 4.708876 8.058424 9.048185 7.373609 8.331927 27 C 6.083946 9.112346 10.084682 8.707713 9.671475 28 C 6.769449 9.317957 9.958137 9.179403 10.147341 29 C 6.299595 8.510547 8.758867 8.431550 9.386538 30 C 4.982653 7.372864 7.549913 7.046594 8.000627 31 C 8.200851 10.565059 11.211876 10.607811 11.575435 32 H 7.357636 6.845282 5.439134 4.589620 3.644754 33 H 7.422600 7.292311 2.747367 4.936507 4.594810 34 H 3.026740 2.593131 4.475470 2.434420 2.787911 35 H 6.189570 2.682101 4.492987 6.019792 6.367400 36 H 3.735859 5.601362 3.072204 3.328583 4.060265 37 H 2.447282 6.568852 8.109413 5.294504 6.158275 38 H 4.436492 8.158428 9.397650 7.228484 8.158807 39 H 6.782578 9.923809 11.104964 9.500535 10.454108 40 H 7.123271 8.922972 8.888313 9.048140 9.982951 41 H 4.915908 6.878445 6.613193 6.597475 7.520599 42 H 5.280923 6.500695 2.262603 3.352368 3.521171 43 H 4.705698 6.982300 3.837325 2.602944 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625569 6.152783 0.000000 10 N 15.692310 14.241987 13.681346 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821253 15.423171 12 C 1.321408 2.200126 1.341514 7.201605 14.609861 13 C 3.610147 2.432271 1.452609 4.906826 12.360044 14 C 4.482835 2.875957 2.439845 3.780512 11.382391 15 C 4.939946 3.754908 3.294221 3.592526 10.950811 16 C 5.567016 4.248835 4.218086 4.001549 11.076187 17 C 6.188385 5.228511 5.172226 4.759705 11.240752 18 C 6.480325 5.909353 5.551286 4.993129 11.045156 19 C 5.720194 5.397830 4.773853 4.965339 11.291193 20 C 4.790552 4.292733 3.550314 4.489870 11.404012 21 C 5.789280 4.341399 3.766940 2.407525 9.951614 22 C 7.091384 5.398175 5.049643 1.301142 8.877149 23 C 9.195598 7.255105 7.183477 2.306170 7.770791 24 C 9.307867 7.569485 7.258469 1.376669 6.866864 25 C 10.636321 8.983053 8.586955 2.458409 5.391225 26 C 11.812580 10.040208 9.744188 3.736386 4.832168 27 C 13.047327 11.342780 10.980909 4.875606 3.509408 28 C 13.224810 11.694978 11.193757 5.074081 2.595322 29 C 12.192991 10.809202 10.209115 4.227287 3.511381 30 C 10.865986 9.435912 8.869645 2.843747 4.834318 31 C 14.584238 13.101577 12.564412 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574495 16.177869 33 H 2.148647 3.228253 2.129892 7.348124 14.530767 34 H 5.852583 4.211124 4.460631 4.124654 11.207269 35 H 7.527429 6.992436 6.631719 5.388759 10.715772 36 H 6.043896 4.889507 4.045170 2.564774 9.716913 37 H 10.054827 8.032603 8.076624 3.348709 7.733644 38 H 11.852779 9.950872 9.786040 4.090297 5.633831 39 H 13.956601 12.179344 11.879790 5.838751 3.489606 40 H 12.511692 11.286161 10.589257 4.860614 3.493034 41 H 10.090104 8.811844 8.149815 2.474760 5.651827 42 H 3.932297 3.306859 2.067297 4.960695 12.152955 43 H 4.154908 2.790460 2.084615 5.115254 12.454219 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060492 3.615604 1.517734 0.000000 15 C 4.680070 4.131132 2.687285 1.565049 0.000000 16 C 5.075393 5.052022 3.896610 2.591104 1.482717 17 C 5.831803 5.769957 4.997889 3.828724 2.454722 18 C 6.420061 5.923797 5.313462 4.369764 2.813792 19 C 5.880926 5.002146 4.510769 3.882129 2.425416 20 C 4.915447 3.924093 3.181870 2.683271 1.472572 21 C 5.488502 4.801297 2.599130 1.471723 1.581687 22 C 6.617466 6.182504 3.884520 2.622742 2.681123 23 C 8.507604 8.410285 6.087729 4.796094 4.887170 24 C 8.803023 8.386429 6.042524 4.837523 4.723826 25 C 10.203475 9.658067 7.322826 6.191121 5.953927 26 C 11.288794 10.873985 8.488835 7.335708 7.193031 27 C 12.581050 12.067144 9.696185 8.585991 8.361246 28 C 12.892424 12.178965 9.888114 8.853130 8.484763 29 C 11.961953 11.113199 8.913078 7.937714 7.470561 30 C 10.597473 9.809870 7.586702 6.568778 6.139880 31 C 14.289493 13.516061 11.248627 10.248161 9.840655 32 H 1.080144 3.134436 4.462589 4.877952 5.452565 33 H 3.148550 1.079562 2.878649 4.062504 4.430578 34 H 5.123578 5.452575 4.160396 2.760435 2.221623 35 H 7.487778 6.976945 6.342143 5.359616 3.797978 36 H 5.964509 4.904572 2.758845 2.181698 2.211476 37 H 9.279818 9.333731 7.032224 5.737957 5.863562 38 H 11.218102 10.984342 8.576816 7.390360 7.387628 39 H 13.432856 13.002727 10.603269 9.479059 9.310618 40 H 12.389211 11.395548 9.305769 8.417697 7.852745 41 H 9.921487 9.004399 6.888209 5.944416 5.410440 42 H 4.144097 2.666175 1.086697 2.175198 2.895938 43 H 3.901878 3.177159 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733557 2.354441 1.332755 0.000000 21 C 2.640366 3.725789 4.038874 3.620613 2.644915 22 C 3.104045 4.127094 4.621809 4.560532 3.864020 23 C 4.749542 5.578017 6.285459 6.595032 6.128448 24 C 4.827577 5.531143 5.927127 6.117607 5.736715 25 C 6.067477 6.585250 6.785074 7.002133 6.782354 26 C 7.181403 7.699236 8.009251 8.322394 8.108954 27 C 8.371837 8.778048 8.951604 9.268356 9.156011 28 C 8.607188 8.896115 8.840944 9.080188 9.073041 29 C 7.711311 7.960615 7.756586 7.893762 7.915808 30 C 6.402034 6.755899 6.652774 6.765453 6.683971 31 C 9.965019 10.178027 10.037060 10.280948 10.346829 32 H 5.610195 6.297445 7.014685 6.626584 5.763044 33 H 5.521748 6.145573 6.050700 4.955847 3.930087 34 H 1.082012 2.111381 3.399327 3.844319 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480043 4.378066 4.351441 3.677946 2.713047 37 H 5.576278 6.349188 7.144604 7.560281 7.137611 38 H 7.277414 7.885887 8.378603 8.743425 8.450237 39 H 9.256065 9.671997 9.916970 10.283949 10.163913 40 H 8.173584 8.321025 7.930381 7.992959 8.107792 41 H 5.810611 6.126861 5.869495 5.857273 5.793940 42 H 4.299663 5.241500 5.259019 4.250284 2.948866 43 H 4.684334 5.885549 6.293554 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448268 6.309159 5.212491 4.271561 2.795904 29 C 6.486390 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133958 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624252 5.707287 4.231644 32 H 6.315469 7.332215 9.050942 9.467971 10.897931 33 H 5.015770 6.466247 8.799941 8.613852 9.790052 34 H 2.970558 3.095063 4.331072 4.712631 6.045123 35 H 4.853016 5.237634 6.648648 6.199295 6.863464 36 H 1.085218 2.126524 4.476677 3.905423 4.939811 37 H 4.931871 3.482662 1.080052 2.210128 2.943450 38 H 6.288663 4.841489 2.741012 2.737984 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946878 6.154670 5.889925 4.632301 3.404502 41 H 4.474330 3.737265 4.031205 2.675346 2.145878 42 H 2.759198 4.155282 6.490844 6.216844 7.364748 43 H 3.071440 4.103675 6.084778 6.131422 7.412114 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924720 13.243887 13.624943 12.745082 11.370389 33 H 11.060673 12.184852 12.180495 11.044731 9.796941 34 H 7.015251 8.278766 8.687431 7.934633 6.606538 35 H 8.041170 8.861427 8.657943 7.583582 6.612615 36 H 6.244994 7.312077 7.310685 6.236746 4.949925 37 H 2.926042 4.256370 5.285697 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609194 9.727398 9.769110 8.696842 7.431345 43 H 8.483167 9.704645 9.981055 9.093804 7.780810 31 32 33 34 35 31 C 0.000000 32 H 15.035365 0.000000 33 H 13.469404 4.163579 0.000000 34 H 10.076625 5.522963 6.069726 0.000000 35 H 9.764546 8.052889 7.048927 4.189955 0.000000 36 H 8.628151 6.888599 4.887035 3.979832 5.095572 37 H 6.626180 9.743991 9.777938 5.031088 7.448059 38 H 4.584320 11.783621 11.266001 6.951051 8.482687 39 H 2.673876 14.058045 13.157557 9.082712 9.814432 40 H 2.675496 13.214851 11.231996 8.519160 7.681177 41 H 4.599064 10.739646 8.923920 6.167767 5.861446 42 H 11.075987 5.193385 2.573585 4.777064 6.232665 43 H 11.342400 4.808176 3.534759 4.762615 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585523 2.283894 0.000000 39 H 8.303482 4.712071 2.456256 0.000000 40 H 6.566195 6.320948 4.954723 4.299458 0.000000 41 H 4.166714 4.772116 4.293533 4.954555 2.478841 42 H 2.497735 7.499046 8.825690 10.684864 8.972546 43 H 3.210391 6.966716 8.492616 10.558933 9.547318 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177280 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241905 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2935874792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2594922298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000070 -0.000035 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3452 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001240 -0.000000144 0.000000061 2 9 -0.000000177 -0.000001689 0.000000011 3 9 -0.000001009 0.000000766 -0.000000131 4 8 0.000000786 0.000000531 0.000000224 5 1 0.000001194 0.000000493 -0.000000010 6 7 -0.000000076 0.000001382 0.000000145 7 7 0.000000826 0.000000896 -0.000000011 8 7 0.000000472 0.000001368 0.000000095 9 7 0.000000267 -0.000000025 0.000000097 10 7 -0.000000823 -0.000001130 0.000000036 11 6 0.000000689 0.000001072 -0.000000180 12 6 -0.000000299 0.000001743 -0.000000238 13 6 0.000000055 0.000001463 -0.000000055 14 6 0.000000349 0.000000611 0.000000004 15 6 -0.000000118 -0.000000083 0.000000018 16 6 -0.000000062 -0.000000717 -0.000000031 17 6 -0.000000493 -0.000001240 -0.000000003 18 6 -0.000001215 -0.000000680 -0.000000090 19 6 -0.000001583 -0.000000714 0.000000084 20 6 -0.000000936 0.000000343 -0.000000026 21 6 -0.000000086 0.000000552 0.000000001 22 6 0.000000265 0.000000148 -0.000000083 23 6 0.000000832 -0.000000634 0.000000119 24 6 0.000000544 -0.000000374 -0.000000001 25 6 0.000000136 -0.000000653 0.000000004 26 6 0.000000544 -0.000000849 0.000000214 27 6 0.000000353 -0.000001099 -0.000000057 28 6 -0.000000360 -0.000000703 0.000000136 29 6 -0.000000720 -0.000000581 -0.000000167 30 6 -0.000000527 -0.000000121 0.000000059 31 6 -0.000000587 -0.000001017 -0.000000250 32 1 0.000000999 0.000000883 0.000000107 33 1 -0.000000662 0.000001738 -0.000000104 34 1 0.000000584 -0.000000684 0.000000014 35 1 -0.000001499 -0.000001464 -0.000000096 36 1 -0.000000411 0.000000734 -0.000000032 37 1 0.000001537 -0.000000749 0.000000100 38 1 0.000001186 -0.000000777 0.000000095 39 1 0.000000718 -0.000001114 0.000000031 40 1 -0.000001301 -0.000000519 -0.000000086 41 1 -0.000000860 -0.000000254 0.000000015 42 1 -0.000000252 0.000001539 -0.000000041 43 1 0.000000482 0.000001757 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 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 0.000000368 RMS 0.000000081 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= 8.14D-11 DEPred=-4.59D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00211 0.00467 0.01011 0.01207 Eigenvalues --- 0.01296 0.01554 0.01595 0.01629 0.01817 Eigenvalues --- 0.01867 0.01920 0.01959 0.02056 0.02101 Eigenvalues --- 0.02134 0.02159 0.02162 0.02196 0.02201 Eigenvalues --- 0.02214 0.02225 0.02242 0.02337 0.02367 Eigenvalues --- 0.02465 0.02521 0.02535 0.02605 0.02863 Eigenvalues --- 0.03225 0.03465 0.04556 0.05231 0.05289 Eigenvalues --- 0.05590 0.05844 0.06364 0.06917 0.07332 Eigenvalues --- 0.08109 0.08562 0.09238 0.10307 0.12175 Eigenvalues --- 0.13020 0.15051 0.15774 0.15861 0.15990 Eigenvalues --- 0.16001 0.16007 0.16017 0.16032 0.16142 Eigenvalues --- 0.16570 0.17482 0.18338 0.20085 0.20819 Eigenvalues --- 0.21995 0.22567 0.22796 0.22903 0.23857 Eigenvalues --- 0.23950 0.24398 0.24537 0.24912 0.25011 Eigenvalues --- 0.25179 0.25269 0.25981 0.26633 0.28287 Eigenvalues --- 0.29336 0.30037 0.30774 0.31322 0.32800 Eigenvalues --- 0.33126 0.33566 0.34381 0.34807 0.35006 Eigenvalues --- 0.35063 0.35197 0.35300 0.35377 0.35400 Eigenvalues --- 0.35431 0.35566 0.35608 0.35743 0.35833 Eigenvalues --- 0.36044 0.36516 0.36590 0.40231 0.41877 Eigenvalues --- 0.42553 0.42606 0.43728 0.45841 0.46237 Eigenvalues --- 0.46616 0.47636 0.48172 0.48932 0.50002 Eigenvalues --- 0.50639 0.51240 0.52144 0.52619 0.53590 Eigenvalues --- 0.54307 0.56670 0.57123 0.58192 0.60750 Eigenvalues --- 0.64521 0.67522 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.22632885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50569 0.49431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.761504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678234 5.265759 7.283584 2 9 0 -1.111017 8.030007 3.892842 3 9 0 3.897591 9.709767 3.962300 4 8 0 3.114828 5.645529 4.846761 5 1 0 3.305219 5.419892 3.914576 6 7 0 5.271663 7.433098 0.934557 7 7 0 4.407497 6.016303 2.458053 8 7 0 4.979565 7.079156 3.073158 9 7 0 2.051299 7.512385 8.467070 10 7 0 -0.486849 9.388490 15.400542 11 6 0 4.606329 6.279153 1.178517 12 6 0 5.483526 7.910208 2.148477 13 6 0 4.950073 7.183748 4.521697 14 6 0 3.545558 6.938739 5.042106 15 6 0 2.435130 8.036273 4.933724 16 6 0 1.072697 7.564830 4.587359 17 6 0 0.123250 8.443639 4.216141 18 6 0 0.363712 9.863861 4.398393 19 6 0 1.651394 10.255466 4.347570 20 6 0 2.672419 9.404195 4.442857 21 6 0 3.087104 7.561450 6.294313 22 6 0 2.307789 6.889504 7.353876 23 6 0 1.028185 5.482481 8.855854 24 6 0 1.325817 6.727917 9.335115 25 6 0 0.937914 7.282064 10.646772 26 6 0 0.400833 6.470000 11.652973 27 6 0 0.030665 7.006971 12.875372 28 6 0 0.199809 8.375831 13.111717 29 6 0 0.742298 9.196087 12.116950 30 6 0 1.107110 8.648732 10.896912 31 6 0 -0.179979 8.936400 14.377763 32 1 0 4.258685 5.613565 0.402085 33 1 0 5.981534 8.834234 2.400703 34 1 0 0.846890 6.508617 4.651990 35 1 0 -0.458150 10.489145 4.741418 36 1 0 3.722824 8.338661 6.706019 37 1 0 0.461556 4.693789 9.328513 38 1 0 0.278770 5.404583 11.491277 39 1 0 -0.383113 6.371493 13.650024 40 1 0 0.873972 10.256042 12.302670 41 1 0 1.528113 9.277134 10.121273 42 1 0 5.324971 8.165693 4.797643 43 1 0 5.599285 6.415106 4.949485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188267 0.000000 3 F 5.975422 5.283234 0.000000 4 O 2.854143 4.945044 4.232377 0.000000 5 H 3.744469 5.129942 4.330843 0.977819 0.000000 6 N 7.610534 7.060194 4.029705 4.811723 4.098830 7 N 5.594456 6.047116 4.020502 2.741239 1.921505 8 N 5.649326 6.218615 2.980160 2.945878 2.502913 9 N 2.566544 5.584956 5.341370 4.209856 5.164886 10 N 9.357858 11.604405 12.253975 11.762828 12.730159 11 C 6.846353 6.566665 4.474468 4.010245 3.149164 12 C 6.916841 6.822401 3.007251 4.245026 3.750441 13 C 4.691656 6.152107 2.793100 2.416591 2.487032 14 C 3.363032 4.918878 2.994745 1.376983 1.906826 15 C 3.710860 3.695758 2.425497 2.487008 2.939586 16 C 3.594723 2.338236 3.601594 2.814481 3.168208 17 C 4.682532 1.341278 3.989131 4.144471 4.399877 18 C 5.585233 2.406954 3.564017 5.056085 5.351205 19 C 5.789479 3.576360 2.343421 4.862340 5.128878 20 C 5.117107 4.062671 1.351057 3.806105 4.068684 21 C 2.869454 4.859098 3.272681 2.401443 3.208892 22 C 1.742937 4.996772 4.688724 2.912801 3.870841 23 C 1.715099 5.974743 7.074623 4.522553 5.441050 24 C 2.543793 6.103436 6.661276 4.951510 5.917027 25 C 3.990563 7.097402 7.702960 6.407600 7.375248 26 C 4.708875 8.058470 9.048195 7.373604 8.331924 27 C 6.083946 9.112403 10.084695 8.707708 9.671473 28 C 6.769448 9.318021 9.958152 9.179400 10.147342 29 C 6.299594 8.510609 8.758884 8.431549 9.386541 30 C 4.982653 7.372917 7.549928 7.046594 8.000631 31 C 8.200850 10.565129 11.211892 10.607808 11.575436 32 H 7.357631 6.845310 5.439153 4.589616 3.644750 33 H 7.422596 7.292293 2.747356 4.936502 4.594802 34 H 3.026734 2.593131 4.475467 2.434420 2.787917 35 H 6.189548 2.682102 4.492988 6.019791 6.367412 36 H 3.735861 5.601361 3.072208 3.328582 4.060265 37 H 2.447283 6.568855 8.109415 5.294503 6.158276 38 H 4.436491 8.158466 9.397657 7.228477 8.158800 39 H 6.782578 9.923866 11.104976 9.500529 10.454104 40 H 7.123271 8.923039 8.888333 9.048141 9.982957 41 H 4.915908 6.878495 6.613210 6.597477 7.520606 42 H 5.280929 6.500694 2.262604 3.352369 3.521169 43 H 4.705705 6.982303 3.837328 2.602947 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625573 6.152782 0.000000 10 N 15.692314 14.241990 13.681341 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821256 15.423178 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906819 12.360028 14 C 4.482832 2.875962 2.439846 3.780511 11.382389 15 C 4.939946 3.754924 3.294226 3.592537 10.950833 16 C 5.567012 4.248854 4.218091 4.001572 11.076229 17 C 6.188388 5.228538 5.172235 4.759728 11.240809 18 C 6.480335 5.909384 5.551299 4.993147 11.045212 19 C 5.720207 5.397859 4.773866 4.965350 11.291232 20 C 4.790559 4.292756 3.550325 4.489881 11.404038 21 C 5.789279 4.341406 3.766942 2.407525 9.951614 22 C 7.091381 5.398178 5.049643 1.301142 8.877149 23 C 9.195594 7.255106 7.183477 2.306171 7.770790 24 C 9.307865 7.569487 7.258468 1.376669 6.866863 25 C 10.636320 8.983055 8.586952 2.458409 5.391225 26 C 11.812576 10.040206 9.744181 3.736385 4.832167 27 C 13.047325 11.342778 10.980902 4.875605 3.509407 28 C 13.224812 11.694980 11.193753 5.074081 2.595322 29 C 12.192997 10.809209 10.209114 4.227287 3.511381 30 C 10.865992 9.435919 8.869645 2.843749 4.834318 31 C 14.584241 13.101579 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574501 16.177882 33 H 2.148647 3.228254 2.129892 7.348119 14.530760 34 H 5.852570 4.211134 4.460630 4.124681 11.207315 35 H 7.527441 6.992467 6.631732 5.388777 10.715838 36 H 6.043898 4.889512 4.045173 2.564768 9.716904 37 H 10.054822 8.032603 8.076624 3.348709 7.733643 38 H 11.852771 9.950865 9.786031 4.090295 5.633830 39 H 13.956596 12.179339 11.879781 5.838750 3.489605 40 H 12.511702 11.286171 10.589258 4.860615 3.493034 41 H 10.090113 8.811856 8.149819 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960690 12.152940 43 H 4.154911 2.790454 2.084614 5.115236 12.454182 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615600 1.517734 0.000000 15 C 4.680080 4.131127 2.687285 1.565048 0.000000 16 C 5.075403 5.052014 3.896611 2.591105 1.482717 17 C 5.831823 5.769952 4.997891 3.828725 2.454723 18 C 6.420088 5.923798 5.313465 4.369765 2.813792 19 C 5.880952 5.002148 4.510771 3.882127 2.425414 20 C 4.915466 3.924093 3.181872 2.683271 1.472572 21 C 5.488506 4.801295 2.599130 1.471723 1.581686 22 C 6.617467 6.182501 3.884518 2.622742 2.681125 23 C 8.507602 8.410281 6.087728 4.796095 4.887172 24 C 8.803025 8.386426 6.042517 4.837523 4.723836 25 C 10.203478 9.658064 7.322817 6.191120 5.953941 26 C 11.288792 10.873979 8.488823 7.335705 7.193044 27 C 12.581051 12.067138 9.696170 8.585988 8.361262 28 C 12.892429 12.178962 9.888100 8.853129 8.484783 29 C 11.961963 11.113199 8.913066 7.937714 7.470582 30 C 10.597482 9.809871 7.586693 6.568779 6.139899 31 C 14.289500 13.516057 11.248612 10.248159 9.840676 32 H 1.080144 3.134436 4.462588 4.877954 5.452579 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123578 5.452562 4.160395 2.760435 2.221624 35 H 7.487807 6.976947 6.342145 5.359615 3.797978 36 H 5.964514 4.904573 2.758845 2.181698 2.211476 37 H 9.279815 9.333728 7.032224 5.737958 5.863563 38 H 11.218095 10.984333 8.576803 7.390355 7.387638 39 H 13.432853 13.002719 10.603254 9.479054 9.310633 40 H 12.389226 11.395551 9.305758 8.417699 7.852768 41 H 9.921501 9.004403 6.888202 5.944419 5.410461 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901876 3.177165 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640368 3.725788 4.038870 3.620607 2.644913 22 C 3.104051 4.127097 4.621808 4.560529 3.864021 23 C 4.749548 5.578020 6.285457 6.595028 6.128449 24 C 4.827597 5.531164 5.927142 6.117615 5.736724 25 C 6.067505 6.585284 6.785103 7.002151 6.782368 26 C 7.181431 7.699271 8.009281 8.322413 8.108968 27 C 8.371870 8.778090 8.951643 9.268381 9.156028 28 C 8.607226 8.896164 8.840990 9.080220 9.073063 29 C 7.711350 7.960665 7.756634 7.893795 7.915831 30 C 6.402069 6.755942 6.652813 6.765480 6.683991 31 C 9.965060 10.178081 10.037111 10.280984 10.346853 32 H 5.610211 6.297473 7.014721 6.626618 5.763068 33 H 5.521733 6.145558 6.050688 4.955836 3.930076 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378065 4.351437 3.677940 2.713045 37 H 5.576282 6.349188 7.144599 7.560275 7.137610 38 H 7.277436 7.885915 8.378626 8.743438 8.450247 39 H 9.256098 9.672039 9.917008 10.283973 10.163930 40 H 8.173625 8.321079 7.930433 7.992997 8.107818 41 H 5.810646 6.126903 5.869534 5.857301 5.793962 42 H 4.299662 5.241499 5.259018 4.250281 2.948863 43 H 4.684335 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315474 7.332217 9.050940 9.467974 10.897937 33 H 5.015766 6.466243 8.799937 8.613847 9.790046 34 H 2.970563 3.095075 4.331085 4.712656 6.045157 35 H 4.853011 5.237630 6.648643 6.199309 6.863496 36 H 1.085218 2.126523 4.476677 3.905418 4.939804 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675347 2.145878 42 H 2.759199 4.155283 6.490845 6.216840 7.364740 43 H 3.071436 4.103669 6.084773 6.131406 7.412091 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243890 13.624953 12.745098 11.370403 33 H 11.060665 12.184844 12.180489 11.044727 9.796938 34 H 7.015285 8.278804 8.687473 7.934675 6.606577 35 H 8.041204 8.861471 8.657997 7.583636 6.612659 36 H 6.244988 7.312070 7.310677 6.236738 4.949919 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727385 9.769098 8.696831 7.431337 43 H 8.483140 9.704614 9.981023 9.093775 7.780785 31 32 33 34 35 31 C 0.000000 32 H 15.035377 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076669 5.522966 6.069708 0.000000 35 H 9.764606 8.052927 7.048916 4.189956 0.000000 36 H 8.628142 6.888605 4.887035 3.979836 5.095565 37 H 6.626179 9.743988 9.777935 5.031099 7.448050 38 H 4.584319 11.783615 11.265992 6.951079 8.482713 39 H 2.673876 14.058045 13.157547 9.082749 9.814476 40 H 2.675496 13.214871 11.231994 8.519204 7.681238 41 H 4.599063 10.739664 8.923919 6.167805 5.861489 42 H 11.075973 5.193386 2.573586 4.777063 6.232663 43 H 11.342365 4.808172 3.534768 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283897 0.000000 39 H 8.303474 4.712071 2.456256 0.000000 40 H 6.566188 6.320946 4.954723 4.299458 0.000000 41 H 4.166708 4.772114 4.293533 4.954555 2.478841 42 H 2.497737 7.499048 8.825679 10.684850 8.972535 43 H 3.210386 6.966713 8.492590 10.558900 9.547288 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241890 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2924178996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2583226829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000038 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3452 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2105 1842. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001282 -0.000000263 0.000000128 2 9 -0.000000195 -0.000001746 0.000000059 3 9 -0.000001151 0.000000771 -0.000000069 4 8 0.000000931 0.000000412 0.000000057 5 1 0.000001092 0.000000505 0.000000040 6 7 0.000000041 0.000001408 0.000000047 7 7 0.000000624 0.000001065 0.000000046 8 7 0.000000357 0.000001317 -0.000000018 9 7 -0.000000029 0.000000012 -0.000000047 10 7 -0.000000865 -0.000001121 -0.000000161 11 6 0.000000575 0.000001152 -0.000000025 12 6 -0.000000157 0.000001523 -0.000000096 13 6 0.000000209 0.000001363 -0.000000040 14 6 0.000000312 0.000000673 0.000000044 15 6 -0.000000150 0.000000123 -0.000000154 16 6 -0.000000038 -0.000000650 -0.000000011 17 6 -0.000000592 -0.000001126 -0.000000005 18 6 -0.000001153 -0.000001063 -0.000000031 19 6 -0.000001283 -0.000000325 -0.000000037 20 6 -0.000001021 0.000000220 -0.000000107 21 6 0.000000017 0.000000451 0.000000089 22 6 0.000000383 0.000000093 0.000000034 23 6 0.000001087 -0.000000536 0.000000079 24 6 0.000000486 -0.000000352 0.000000040 25 6 0.000000187 -0.000000524 0.000000022 26 6 0.000000666 -0.000000772 0.000000023 27 6 0.000000301 -0.000001138 -0.000000037 28 6 -0.000000330 -0.000000903 -0.000000144 29 6 -0.000000687 -0.000000456 -0.000000225 30 6 -0.000000512 -0.000000450 -0.000000075 31 6 -0.000000734 -0.000000807 0.000000443 32 1 0.000000902 0.000000910 0.000000037 33 1 -0.000000630 0.000001779 -0.000000077 34 1 0.000000540 -0.000000790 0.000000066 35 1 -0.000001547 -0.000001400 -0.000000072 36 1 -0.000000384 0.000000780 -0.000000043 37 1 0.000001512 -0.000000794 0.000000114 38 1 0.000001184 -0.000000832 0.000000089 39 1 0.000000655 -0.000001108 0.000000095 40 1 -0.000001337 -0.000000446 -0.000000040 41 1 -0.000000820 -0.000000234 -0.000000015 42 1 -0.000000298 0.000001575 -0.000000041 43 1 0.000000568 0.000001705 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000088 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= -2.59D-11 DEPred=-3.76D-11 R= 6.89D-01 Trust test= 6.89D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00383 0.00407 0.00965 0.01184 Eigenvalues --- 0.01261 0.01548 0.01598 0.01650 0.01818 Eigenvalues --- 0.01867 0.01915 0.01969 0.02045 0.02100 Eigenvalues --- 0.02136 0.02159 0.02162 0.02196 0.02205 Eigenvalues --- 0.02214 0.02225 0.02245 0.02283 0.02365 Eigenvalues --- 0.02469 0.02521 0.02535 0.02607 0.02910 Eigenvalues --- 0.03212 0.03496 0.04406 0.05237 0.05324 Eigenvalues --- 0.05625 0.05832 0.06334 0.06877 0.07265 Eigenvalues --- 0.08076 0.08434 0.09221 0.10222 0.12137 Eigenvalues --- 0.13161 0.14609 0.15738 0.15870 0.15986 Eigenvalues --- 0.15997 0.16004 0.16008 0.16028 0.16128 Eigenvalues --- 0.16466 0.17419 0.18342 0.19930 0.20922 Eigenvalues --- 0.22003 0.22481 0.22779 0.22902 0.23870 Eigenvalues --- 0.23932 0.24404 0.24511 0.24912 0.24996 Eigenvalues --- 0.25150 0.25286 0.25979 0.26422 0.28290 Eigenvalues --- 0.29276 0.29991 0.30797 0.31221 0.32823 Eigenvalues --- 0.33168 0.33612 0.34353 0.34822 0.35003 Eigenvalues --- 0.35061 0.35186 0.35297 0.35383 0.35402 Eigenvalues --- 0.35431 0.35574 0.35590 0.35734 0.35841 Eigenvalues --- 0.36046 0.36477 0.36553 0.39976 0.41910 Eigenvalues --- 0.42461 0.42569 0.44284 0.45846 0.46227 Eigenvalues --- 0.46569 0.47538 0.48144 0.48827 0.50000 Eigenvalues --- 0.50650 0.51142 0.51954 0.52648 0.53478 Eigenvalues --- 0.54330 0.56664 0.57092 0.58213 0.60755 Eigenvalues --- 0.64476 0.67453 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.42338723D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04464542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 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0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.743234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678290 5.265731 7.283606 2 9 0 -1.111012 8.030010 3.892903 3 9 0 3.897604 9.709754 3.962310 4 8 0 3.114837 5.645516 4.846759 5 1 0 3.305199 5.419893 3.914565 6 7 0 5.271642 7.433124 0.934541 7 7 0 4.407438 6.016337 2.458024 8 7 0 4.979549 7.079161 3.073139 9 7 0 2.051317 7.512374 8.467073 10 7 0 -0.486924 9.388528 15.400497 11 6 0 4.606269 6.279200 1.178490 12 6 0 5.483533 7.910209 2.148465 13 6 0 4.950081 7.183732 4.521679 14 6 0 3.545573 6.938725 5.042106 15 6 0 2.435147 8.036261 4.933739 16 6 0 1.072709 7.564824 4.587391 17 6 0 0.123260 8.443637 4.216186 18 6 0 0.363730 9.863857 4.398438 19 6 0 1.651412 10.255460 4.347600 20 6 0 2.672435 9.404185 4.442875 21 6 0 3.087135 7.561430 6.294321 22 6 0 2.307824 6.889485 7.353886 23 6 0 1.028232 5.482459 8.855871 24 6 0 1.325841 6.727905 9.335121 25 6 0 0.937919 7.282061 10.646769 26 6 0 0.400834 6.470004 11.652971 27 6 0 0.030645 7.006984 12.875360 28 6 0 0.199774 8.375848 13.111693 29 6 0 0.742268 9.196099 12.116924 30 6 0 1.107100 8.648733 10.896896 31 6 0 -0.180036 8.936428 14.377728 32 1 0 4.258593 5.613636 0.402050 33 1 0 5.981573 8.834215 2.400702 34 1 0 0.846898 6.508612 4.652025 35 1 0 -0.458127 10.489144 4.741473 36 1 0 3.722861 8.338639 6.706022 37 1 0 0.461610 4.693764 9.328535 38 1 0 0.278781 5.404584 11.491285 39 1 0 -0.383137 6.371511 13.650014 40 1 0 0.873931 10.256056 12.302635 41 1 0 1.528107 9.277131 10.121256 42 1 0 5.324990 8.165671 4.797634 43 1 0 5.599295 6.415080 4.949447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188287 0.000000 3 F 5.975425 5.283237 0.000000 4 O 2.854143 4.945043 4.232376 0.000000 5 H 3.744468 5.129923 4.330835 0.977818 0.000000 6 N 7.610546 7.060202 4.029691 4.811735 4.098846 7 N 5.594453 6.047069 4.020464 2.741237 1.921507 8 N 5.649325 6.218606 2.980143 2.945881 2.502921 9 N 2.566544 5.584917 5.341361 4.209858 5.164884 10 N 9.357859 11.604300 12.253955 11.762832 12.730158 11 C 6.846359 6.566634 4.474434 4.010252 3.149174 12 C 6.916849 6.822422 3.007252 4.245037 3.750455 13 C 4.691651 6.152105 2.793097 2.416590 2.487037 14 C 3.363031 4.918877 2.994743 1.376984 1.906825 15 C 3.710869 3.695758 2.425496 2.487008 2.939574 16 C 3.594737 2.338236 3.601595 2.814481 3.168192 17 C 4.682550 1.341278 3.989132 4.144471 4.399857 18 C 5.585251 2.406954 3.564017 5.056084 5.351186 19 C 5.789495 3.576362 2.343421 4.862341 5.128864 20 C 5.117116 4.062671 1.351057 3.806105 4.068671 21 C 2.869454 4.859096 3.272679 2.401444 3.208890 22 C 1.742937 4.996763 4.688721 2.912803 3.870839 23 C 1.715099 5.974732 7.074621 4.522554 5.441048 24 C 2.543794 6.103398 6.661268 4.951512 5.917025 25 C 3.990564 7.097341 7.702949 6.407603 7.375246 26 C 4.708876 8.058408 9.048185 7.373610 8.331927 27 C 6.083947 9.112326 10.084681 8.707714 9.671474 28 C 6.769449 9.317931 9.958135 9.179403 10.147340 29 C 6.299594 8.510519 8.758865 8.431550 9.386535 30 C 4.982653 7.372839 7.549911 7.046594 8.000625 31 C 8.200851 10.565030 11.211874 10.607812 11.575434 32 H 7.357637 6.845260 5.439112 4.589622 3.644757 33 H 7.422606 7.292337 2.747384 4.936514 4.594818 34 H 3.026746 2.593131 4.475469 2.434421 2.787903 35 H 6.189569 2.682101 4.492987 6.019791 6.367394 36 H 3.735859 5.601359 3.072206 3.328583 4.060266 37 H 2.447282 6.568849 8.109413 5.294503 6.158274 38 H 4.436492 8.158418 9.397651 7.228485 8.158807 39 H 6.782579 9.923791 11.104963 9.500536 10.454108 40 H 7.123271 8.922940 8.888311 9.048140 9.982948 41 H 4.915907 6.878418 6.613191 6.597474 7.520595 42 H 5.280922 6.500697 2.262607 3.352368 3.521173 43 H 4.705697 6.982300 3.837326 2.602942 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625564 6.152783 0.000000 10 N 15.692310 14.241983 13.681348 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821249 15.423166 12 C 1.321408 2.200126 1.341514 7.201609 14.609864 13 C 3.610147 2.432272 1.452609 4.906828 12.360050 14 C 4.482838 2.875951 2.439845 3.780512 11.382392 15 C 4.939946 3.754889 3.294216 3.592524 10.950806 16 C 5.567018 4.248815 4.218083 4.001545 11.076174 17 C 6.188390 5.228489 5.172223 4.759695 11.240728 18 C 6.480327 5.909331 5.551282 4.993116 11.045128 19 C 5.720194 5.397809 4.773848 4.965330 11.291173 20 C 4.790549 4.292712 3.550308 4.489867 11.404003 21 C 5.789281 4.341393 3.766939 2.407525 9.951615 22 C 7.091386 5.398170 5.049643 1.301142 8.877149 23 C 9.195602 7.255103 7.183478 2.306170 7.770792 24 C 9.307869 7.569481 7.258470 1.376669 6.866864 25 C 10.636322 8.983049 8.586956 2.458409 5.391226 26 C 11.812583 10.040206 9.744189 3.736386 4.832168 27 C 13.047329 11.342777 10.980911 4.875606 3.509409 28 C 13.224810 11.694973 11.193758 5.074081 2.595323 29 C 12.192990 10.809196 10.209115 4.227287 3.511381 30 C 10.865985 9.435905 8.869645 2.843747 4.834318 31 C 14.584238 13.101573 12.564414 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574489 16.177860 33 H 2.148647 3.228253 2.129892 7.348131 14.530774 34 H 5.852586 4.211107 4.460629 4.124652 11.207259 35 H 7.527432 6.992414 6.631714 5.388744 10.715736 36 H 6.043896 4.889501 4.045169 2.564775 9.716916 37 H 10.054832 8.032601 8.076625 3.348709 7.733645 38 H 11.852784 9.950872 9.786042 4.090296 5.633832 39 H 13.956604 12.179343 11.879792 5.838751 3.489607 40 H 12.511689 11.286153 10.589257 4.860614 3.493034 41 H 10.090101 8.811836 8.149815 2.474760 5.651827 42 H 3.932297 3.306858 2.067297 4.960697 12.152960 43 H 4.154906 2.790467 2.084616 5.115261 12.454233 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060490 3.615608 1.517734 0.000000 15 C 4.680057 4.131137 2.687284 1.565048 0.000000 16 C 5.075380 5.052031 3.896610 2.591104 1.482717 17 C 5.831788 5.769969 4.997889 3.828724 2.454722 18 C 6.420044 5.923808 5.313462 4.369763 2.813791 19 C 5.880909 5.002154 4.510769 3.882127 2.425416 20 C 4.915430 3.924099 3.181869 2.683270 1.472572 21 C 5.488498 4.801300 2.599131 1.471723 1.581687 22 C 6.617463 6.182508 3.884521 2.622742 2.681122 23 C 8.507604 8.410289 6.087730 4.796094 4.887170 24 C 8.803021 8.386433 6.042526 4.837524 4.723825 25 C 10.203471 9.658071 7.322830 6.191121 5.953924 26 C 11.288793 10.873989 8.488838 7.335708 7.193029 27 C 12.581048 12.067148 9.696189 8.585991 8.361243 28 C 12.892419 12.178969 9.888119 8.853131 8.484759 29 C 11.961946 11.113202 8.913083 7.937714 7.470556 30 C 10.597466 9.809873 7.586707 6.568778 6.139875 31 C 14.289488 13.516065 11.248633 10.248162 9.840651 32 H 1.080144 3.134436 4.462589 4.877948 5.452548 33 H 3.148550 1.079562 2.878648 4.062511 4.430592 34 H 5.123567 5.452583 4.160395 2.760436 2.221623 35 H 7.487762 6.976956 6.342142 5.359614 3.797977 36 H 5.964505 4.904574 2.758846 2.181699 2.211476 37 H 9.279819 9.333736 7.032224 5.737957 5.863563 38 H 11.218104 10.984347 8.576819 7.390361 7.387628 39 H 13.432855 13.002731 10.603273 9.479059 9.310615 40 H 12.389202 11.395551 9.305775 8.417698 7.852739 41 H 9.921479 9.004402 6.888213 5.944415 5.410435 42 H 4.144097 2.666175 1.086697 2.175198 2.895939 43 H 3.901882 3.177154 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733557 2.354441 1.332755 0.000000 21 C 2.640367 3.725787 4.038870 3.620610 2.644914 22 C 3.104044 4.127090 4.621803 4.560528 3.864019 23 C 4.749541 5.578013 6.285453 6.595028 6.128447 24 C 4.827573 5.531134 5.927116 6.117598 5.736712 25 C 6.067469 6.585235 6.785057 7.002121 6.782348 26 C 7.181397 7.699224 8.009236 8.322383 8.108950 27 C 8.371829 8.778032 8.951585 9.268342 9.156005 28 C 8.607177 8.896094 8.840920 9.080171 9.073033 29 C 7.711298 7.960592 7.756560 7.893743 7.915799 30 C 6.402023 6.755878 6.652750 6.765435 6.683963 31 C 9.965008 10.178004 10.037033 10.280929 10.346821 32 H 5.610175 6.297422 7.014660 6.626559 5.763022 33 H 5.521767 6.145597 6.050725 4.955870 3.930106 34 H 1.082012 2.111381 3.399327 3.844319 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480043 4.378063 4.351436 3.677942 2.713046 37 H 5.576278 6.349185 7.144599 7.560278 7.137611 38 H 7.277411 7.885880 8.378592 8.743417 8.450235 39 H 9.256059 9.671983 9.916952 10.283936 10.163908 40 H 8.173569 8.320999 7.930350 7.992937 8.107782 41 H 5.810598 6.126839 5.869469 5.857254 5.793931 42 H 4.299665 5.241502 5.259020 4.250285 2.948867 43 H 4.684334 5.885549 6.293554 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031937 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448268 6.309159 5.212491 4.271562 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127032 4.133958 3.767930 2.485271 1.399635 31 C 8.826466 7.727469 6.624252 5.707287 4.231644 32 H 6.315463 7.332211 9.050941 9.467967 10.897926 33 H 5.015777 6.466254 8.799947 8.613859 9.790059 34 H 2.970560 3.095064 4.331073 4.712629 6.045119 35 H 4.853012 5.237626 6.648640 6.199280 6.863442 36 H 1.085218 2.126524 4.476677 3.905423 4.939812 37 H 4.931871 3.482662 1.080052 2.210129 2.943450 38 H 6.288662 4.841489 2.741012 2.737984 2.161618 39 H 8.219788 6.866643 5.076040 4.654666 3.404963 40 H 6.946878 6.154670 5.889925 4.632301 3.404502 41 H 4.474330 3.737265 4.031204 2.675346 2.145878 42 H 2.759198 4.155282 6.490843 6.216845 7.364750 43 H 3.071442 4.103678 6.084781 6.131428 7.412123 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720882 2.454435 1.435741 2.455465 3.722322 32 H 11.924718 13.243883 13.624935 12.745072 11.370379 33 H 11.060679 12.184859 12.180502 11.044739 9.796949 34 H 7.015248 8.278761 8.687423 7.934624 6.606530 35 H 8.041150 8.861402 8.657911 7.583547 6.612585 36 H 6.244995 7.312078 7.310687 6.236748 4.949928 37 H 2.926043 4.256370 5.285697 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609196 9.727400 9.769114 8.696846 7.431349 43 H 8.483175 9.704655 9.981068 9.093817 7.780821 31 32 33 34 35 31 C 0.000000 32 H 15.035357 0.000000 33 H 13.469411 4.163579 0.000000 34 H 10.076616 5.522946 6.069742 0.000000 35 H 9.764511 8.052863 7.048953 4.189955 0.000000 36 H 8.628153 6.888593 4.887040 3.979833 5.095565 37 H 6.626180 9.743992 9.777945 5.031090 7.448052 38 H 4.584320 11.783622 11.266007 6.951051 8.482673 39 H 2.673877 14.058043 13.157563 9.082708 9.814409 40 H 2.675496 13.214837 11.232004 8.519149 7.681138 41 H 4.599064 10.739633 8.923928 6.167757 5.861413 42 H 11.075992 5.193384 2.573584 4.777065 6.232665 43 H 11.342414 4.808182 3.534749 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585523 2.283896 0.000000 39 H 8.303483 4.712071 2.456256 0.000000 40 H 6.566198 6.320948 4.954723 4.299458 0.000000 41 H 4.166717 4.772115 4.293533 4.954555 2.478842 42 H 2.497736 7.499045 8.825690 10.684866 8.972551 43 H 3.210397 6.966718 8.492622 10.558942 9.547332 41 42 43 41 H 0.000000 42 H 6.632693 0.000000 43 H 7.177292 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241912 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2942235488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2601282758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000052 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2477 2444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001297 -0.000000091 0.000000049 2 9 -0.000000165 -0.000001657 0.000000004 3 9 -0.000000943 0.000000791 -0.000000163 4 8 0.000000822 0.000000611 0.000000367 5 1 0.000001194 0.000000520 -0.000000139 6 7 -0.000000185 0.000001336 0.000000327 7 7 0.000000872 0.000000788 -0.000000094 8 7 0.000000508 0.000001380 0.000000233 9 7 0.000000239 -0.000000022 0.000000020 10 7 -0.000000844 -0.000001145 0.000000066 11 6 0.000000746 0.000001102 -0.000000249 12 6 -0.000000303 0.000001847 -0.000000461 13 6 0.000000022 0.000001473 -0.000000048 14 6 0.000000290 0.000000363 0.000000031 15 6 -0.000000170 0.000000149 0.000000186 16 6 0.000000046 -0.000000789 0.000000003 17 6 -0.000000511 -0.000001268 -0.000000005 18 6 -0.000001200 -0.000000611 -0.000000094 19 6 -0.000001610 -0.000000746 0.000000071 20 6 -0.000001020 0.000000252 -0.000000034 21 6 -0.000000059 0.000000586 -0.000000257 22 6 0.000000276 0.000000154 -0.000000053 23 6 0.000000790 -0.000000694 0.000000164 24 6 0.000000541 -0.000000390 0.000000028 25 6 0.000000131 -0.000000714 0.000000004 26 6 0.000000520 -0.000000836 0.000000266 27 6 0.000000374 -0.000001125 -0.000000101 28 6 -0.000000371 -0.000000653 0.000000201 29 6 -0.000000719 -0.000000630 -0.000000194 30 6 -0.000000542 -0.000000026 0.000000125 31 6 -0.000000523 -0.000001038 -0.000000405 32 1 0.000001018 0.000000868 0.000000149 33 1 -0.000000647 0.000001754 -0.000000081 34 1 0.000000573 -0.000000645 0.000000047 35 1 -0.000001511 -0.000001475 -0.000000107 36 1 -0.000000414 0.000000695 -0.000000019 37 1 0.000001523 -0.000000731 0.000000114 38 1 0.000001190 -0.000000767 0.000000095 39 1 0.000000720 -0.000001107 0.000000028 40 1 -0.000001307 -0.000000532 -0.000000083 41 1 -0.000000867 -0.000000258 0.000000027 42 1 -0.000000257 0.000001513 -0.000000052 43 1 0.000000479 0.000001770 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000104 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 8.64D-12 DEPred=-3.74D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00214 0.00594 0.01013 0.01198 Eigenvalues --- 0.01293 0.01551 0.01602 0.01630 0.01817 Eigenvalues --- 0.01868 0.01913 0.01961 0.02056 0.02101 Eigenvalues --- 0.02136 0.02160 0.02162 0.02196 0.02203 Eigenvalues --- 0.02214 0.02225 0.02244 0.02328 0.02368 Eigenvalues --- 0.02464 0.02522 0.02535 0.02608 0.02836 Eigenvalues --- 0.03327 0.03461 0.04446 0.05276 0.05411 Eigenvalues --- 0.05685 0.05865 0.06399 0.06933 0.07301 Eigenvalues --- 0.08087 0.08600 0.09246 0.10288 0.12168 Eigenvalues --- 0.13106 0.15152 0.15748 0.15861 0.15986 Eigenvalues --- 0.16002 0.16004 0.16017 0.16029 0.16141 Eigenvalues --- 0.16593 0.17476 0.18229 0.19996 0.20862 Eigenvalues --- 0.21995 0.22626 0.22886 0.22917 0.23842 Eigenvalues --- 0.23988 0.24407 0.24512 0.24894 0.25005 Eigenvalues --- 0.25225 0.25305 0.25981 0.26751 0.28403 Eigenvalues --- 0.29172 0.30003 0.30695 0.31439 0.32763 Eigenvalues --- 0.33108 0.33493 0.34376 0.34799 0.35010 Eigenvalues --- 0.35053 0.35216 0.35299 0.35377 0.35401 Eigenvalues --- 0.35431 0.35569 0.35611 0.35754 0.35838 Eigenvalues --- 0.36037 0.36541 0.36587 0.39932 0.41971 Eigenvalues --- 0.42546 0.43021 0.43666 0.45848 0.46349 Eigenvalues --- 0.46613 0.47598 0.48158 0.48771 0.49958 Eigenvalues --- 0.50566 0.51243 0.52222 0.52640 0.53644 Eigenvalues --- 0.54326 0.56671 0.57227 0.58207 0.60791 Eigenvalues --- 0.64509 0.67594 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.66344620D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52991 0.47009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.065335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678266 5.265746 7.283595 2 9 0 -1.111017 8.030012 3.892881 3 9 0 3.897594 9.709760 3.962296 4 8 0 3.114832 5.645524 4.846759 5 1 0 3.305211 5.419893 3.914570 6 7 0 5.271653 7.433106 0.934548 7 7 0 4.407471 6.016316 2.458040 8 7 0 4.979558 7.079157 3.073147 9 7 0 2.051308 7.512381 8.467071 10 7 0 -0.486891 9.388507 15.400519 11 6 0 4.606302 6.279170 1.178504 12 6 0 5.483529 7.910206 2.148468 13 6 0 4.950077 7.183742 4.521687 14 6 0 3.545565 6.938734 5.042105 15 6 0 2.435139 8.036269 4.933732 16 6 0 1.072702 7.564829 4.587377 17 6 0 0.123253 8.443641 4.216169 18 6 0 0.363720 9.863862 4.398421 19 6 0 1.651402 10.255464 4.347587 20 6 0 2.672426 9.404191 4.442864 21 6 0 3.087120 7.561442 6.294316 22 6 0 2.307807 6.889496 7.353880 23 6 0 1.028211 5.482470 8.855862 24 6 0 1.325830 6.727911 9.335118 25 6 0 0.937916 7.282063 10.646770 26 6 0 0.400833 6.470002 11.652970 27 6 0 0.030653 7.006976 12.875364 28 6 0 0.199790 8.375839 13.111704 29 6 0 0.742283 9.196093 12.116937 30 6 0 1.107106 8.648733 10.896904 31 6 0 -0.180010 8.936412 14.377745 32 1 0 4.258643 5.613592 0.402070 33 1 0 5.981553 8.834223 2.400697 34 1 0 0.846893 6.508617 4.652010 35 1 0 -0.458139 10.489147 4.741454 36 1 0 3.722845 8.338651 6.706020 37 1 0 0.461586 4.693776 9.328524 38 1 0 0.278774 5.404583 11.491278 39 1 0 -0.383128 6.371501 13.650016 40 1 0 0.873952 10.256048 12.302654 41 1 0 1.528112 9.277133 10.121266 42 1 0 5.324980 8.165685 4.797635 43 1 0 5.599290 6.415096 4.949467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188276 0.000000 3 F 5.975426 5.283234 0.000000 4 O 2.854142 4.945044 4.232376 0.000000 5 H 3.744468 5.129937 4.330838 0.977819 0.000000 6 N 7.610538 7.060206 4.029696 4.811728 4.098836 7 N 5.594453 6.047102 4.020484 2.741237 1.921504 8 N 5.649324 6.218617 2.980152 2.945879 2.502916 9 N 2.566544 5.584931 5.341371 4.209857 5.164885 10 N 9.357858 11.604343 12.253973 11.762830 12.730159 11 C 6.846354 6.566660 4.474451 4.010247 3.149167 12 C 6.916844 6.822417 3.007251 4.245031 3.750446 13 C 4.691652 6.152108 2.793100 2.416591 2.487034 14 C 3.363031 4.918878 2.994745 1.376983 1.906825 15 C 3.710865 3.695758 2.425497 2.487008 2.939581 16 C 3.594730 2.338236 3.601593 2.814481 3.168204 17 C 4.682540 1.341278 3.989130 4.144472 4.399871 18 C 5.585242 2.406953 3.564017 5.056085 5.351199 19 C 5.789486 3.576360 2.343421 4.862339 5.128872 20 C 5.117112 4.062671 1.351057 3.806105 4.068678 21 C 2.869454 4.859095 3.272683 2.401444 3.208892 22 C 1.742937 4.996764 4.688726 2.912802 3.870840 23 C 1.715099 5.974734 7.074625 4.522552 5.441048 24 C 2.543793 6.103412 6.661277 4.951510 5.917026 25 C 3.990563 7.097364 7.702960 6.407601 7.375247 26 C 4.708875 8.058431 9.048195 7.373606 8.331925 27 C 6.083946 9.112355 10.084694 8.707710 9.671473 28 C 6.769448 9.317967 9.958151 9.179401 10.147341 29 C 6.299594 8.510556 8.758882 8.431549 9.386539 30 C 4.982653 7.372871 7.549927 7.046594 8.000629 31 C 8.200850 10.565070 11.211891 10.607809 11.575435 32 H 7.357631 6.845297 5.439132 4.589617 3.644751 33 H 7.422601 7.292319 2.747369 4.936508 4.594808 34 H 3.026739 2.593132 4.475466 2.434420 2.787913 35 H 6.189558 2.682102 4.492988 6.019792 6.367407 36 H 3.735859 5.601359 3.072214 3.328583 4.060265 37 H 2.447283 6.568848 8.109417 5.294502 6.158274 38 H 4.436491 8.158434 9.397658 7.228480 8.158803 39 H 6.782577 9.923818 11.104975 9.500532 10.454105 40 H 7.123271 8.922983 8.888330 9.048140 9.982953 41 H 4.915908 6.878451 6.613208 6.597476 7.520602 42 H 5.280925 6.500695 2.262607 3.352369 3.521170 43 H 4.705698 6.982303 3.837328 2.602945 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625569 6.152783 0.000000 10 N 15.692314 14.241987 13.681347 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821253 15.423173 12 C 1.321408 2.200126 1.341515 7.201607 14.609864 13 C 3.610147 2.432271 1.452609 4.906823 12.360040 14 C 4.482835 2.875957 2.439846 3.780511 11.382391 15 C 4.939948 3.754911 3.294224 3.592530 10.950819 16 C 5.567019 4.248841 4.218091 4.001555 11.076198 17 C 6.188395 5.228522 5.172235 4.759707 11.240762 18 C 6.480339 5.909366 5.551297 4.993128 11.045164 19 C 5.720206 5.397840 4.773861 4.965337 11.291200 20 C 4.790557 4.292739 3.550319 4.489874 11.404022 21 C 5.789281 4.341400 3.766941 2.407525 9.951615 22 C 7.091384 5.398174 5.049643 1.301142 8.877149 23 C 9.195597 7.255103 7.183477 2.306171 7.770790 24 C 9.307867 7.569483 7.258469 1.376669 6.866863 25 C 10.636322 8.983052 8.586955 2.458409 5.391225 26 C 11.812580 10.040205 9.744186 3.736386 4.832168 27 C 13.047328 11.342777 10.980907 4.875606 3.509408 28 C 13.224813 11.694977 11.193757 5.074081 2.595322 29 C 12.192996 10.809203 10.209116 4.227287 3.511381 30 C 10.865990 9.435913 8.869646 2.843748 4.834318 31 C 14.584242 13.101577 12.564413 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574495 16.177872 33 H 2.148647 3.228253 2.129892 7.348127 14.530772 34 H 5.852581 4.211125 4.460632 4.124663 11.207283 35 H 7.527445 6.992449 6.631729 5.388755 10.715778 36 H 6.043898 4.889508 4.045172 2.564772 9.716912 37 H 10.054825 8.032601 8.076624 3.348709 7.733642 38 H 11.852776 9.950867 9.786036 4.090296 5.633831 39 H 13.956600 12.179340 11.879787 5.838751 3.489606 40 H 12.511699 11.286164 10.589260 4.860614 3.493034 41 H 10.090110 8.811848 8.149819 2.474761 5.651827 42 H 3.932297 3.306859 2.067297 4.960694 12.152953 43 H 4.154909 2.790461 2.084615 5.115246 12.454206 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060492 3.615605 1.517734 0.000000 15 C 4.680072 4.131134 2.687284 1.565048 0.000000 16 C 5.075398 5.052025 3.896611 2.591105 1.482717 17 C 5.831815 5.769966 4.997891 3.828725 2.454723 18 C 6.420076 5.923808 5.313464 4.369764 2.813792 19 C 5.880938 5.002156 4.510770 3.882127 2.425414 20 C 4.915453 3.924098 3.181871 2.683271 1.472572 21 C 5.488503 4.801298 2.599130 1.471724 1.581686 22 C 6.617465 6.182505 3.884519 2.622742 2.681123 23 C 8.507602 8.410285 6.087728 4.796094 4.887171 24 C 8.803023 8.386430 6.042521 4.837523 4.723830 25 C 10.203475 9.658069 7.322823 6.191121 5.953932 26 C 11.288792 10.873985 8.488831 7.335706 7.193035 27 C 12.581049 12.067145 9.696180 8.585989 8.361251 28 C 12.892425 12.178968 9.888110 8.853130 8.484770 29 C 11.961956 11.113204 8.913075 7.937714 7.470568 30 C 10.597476 9.809874 7.586700 6.568779 6.139887 31 C 14.289495 13.516064 11.248623 10.248161 9.840663 32 H 1.080144 3.134436 4.462589 4.877951 5.452567 33 H 3.148550 1.079562 2.878650 4.062505 4.430581 34 H 5.123577 5.452574 4.160396 2.760435 2.221624 35 H 7.487795 6.976957 6.342144 5.359615 3.797978 36 H 5.964510 4.904575 2.758844 2.181699 2.211476 37 H 9.279815 9.333731 7.032223 5.737957 5.863563 38 H 11.218098 10.984340 8.576811 7.390357 7.387632 39 H 13.432853 13.002726 10.603264 9.479057 9.310623 40 H 12.389217 11.395554 9.305767 8.417699 7.852753 41 H 9.921493 9.004405 6.888208 5.944418 5.410448 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901880 3.177160 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640366 3.725786 4.038869 3.620607 2.644914 22 C 3.104046 4.127091 4.621803 4.560527 3.864020 23 C 4.749543 5.578013 6.285452 6.595026 6.128449 24 C 4.827582 5.531144 5.927125 6.117604 5.736719 25 C 6.067484 6.585254 6.785075 7.002134 6.782359 26 C 7.181410 7.699241 8.009253 8.322395 8.108960 27 C 8.371845 8.778054 8.951608 9.268359 9.156018 28 C 8.607198 8.896123 8.840949 9.080193 9.073049 29 C 7.711321 7.960623 7.756592 7.893767 7.915817 30 C 6.402044 6.755905 6.652777 6.765456 6.683979 31 C 9.965030 10.178036 10.037066 10.280954 10.346838 32 H 5.610200 6.297458 7.014702 6.626597 5.763050 33 H 5.521752 6.145581 6.050711 4.955857 3.930093 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378064 4.351436 3.677941 2.713048 37 H 5.576278 6.349183 7.144598 7.560275 7.137611 38 H 7.277419 7.885891 8.378604 8.743424 8.450241 39 H 9.256074 9.672004 9.916974 10.283952 10.163920 40 H 8.173595 8.321034 7.930387 7.992966 8.107802 41 H 5.810620 6.126868 5.869498 5.857277 5.793949 42 H 4.299663 5.241500 5.259018 4.250282 2.948864 43 H 4.684335 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508899 1.400122 27 C 7.277336 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518873 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767930 2.485271 1.399635 31 C 8.826466 7.727469 6.624251 5.707286 4.231643 32 H 6.315469 7.332214 9.050938 9.467969 10.897931 33 H 5.015773 6.466250 8.799943 8.613854 9.790055 34 H 2.970560 3.095067 4.331076 4.712639 6.045134 35 H 4.853010 5.237625 6.648639 6.199289 6.863463 36 H 1.085218 2.126523 4.476677 3.905421 4.939809 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741011 2.737983 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946880 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737266 4.031205 2.675347 2.145878 42 H 2.759198 4.155282 6.490844 6.216843 7.364746 43 H 3.071437 4.103671 6.084774 6.131415 7.412105 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924718 13.243885 13.624944 12.745086 11.370392 33 H 11.060675 12.184855 12.180499 11.044737 9.796947 34 H 7.015262 8.278778 8.687444 7.934646 6.606550 35 H 8.041170 8.861429 8.657946 7.583585 6.612616 36 H 6.244992 7.312075 7.310683 6.236744 4.949924 37 H 2.926042 4.256369 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609191 9.727394 9.769108 8.696840 7.431344 43 H 8.483156 9.704632 9.981043 9.093794 7.780801 31 32 33 34 35 31 C 0.000000 32 H 15.035367 0.000000 33 H 13.469408 4.163579 0.000000 34 H 10.076638 5.522961 6.069726 0.000000 35 H 9.764550 8.052907 7.048939 4.189956 0.000000 36 H 8.628149 6.888600 4.887039 3.979834 5.095564 37 H 6.626179 9.743987 9.777940 5.031092 7.448049 38 H 4.584320 11.783615 11.266001 6.951061 8.482686 39 H 2.673877 14.058042 13.157558 9.082724 9.814434 40 H 2.675496 13.214856 11.232004 8.519174 7.681181 41 H 4.599064 10.739651 8.923927 6.167779 5.861446 42 H 11.075984 5.193385 2.573586 4.777064 6.232663 43 H 11.342388 4.808177 3.534760 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585520 2.283895 0.000000 39 H 8.303480 4.712070 2.456256 0.000000 40 H 6.566195 6.320947 4.954723 4.299459 0.000000 41 H 4.166714 4.772115 4.293533 4.954555 2.478841 42 H 2.497736 7.499046 8.825686 10.684860 8.972545 43 H 3.210387 6.966713 8.492604 10.558920 9.547308 41 42 43 41 H 0.000000 42 H 6.632688 0.000000 43 H 7.177273 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241901 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2932680511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2591728111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000025 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2148 416. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001176 -0.000000242 0.000000112 2 9 -0.000000153 -0.000001750 0.000000042 3 9 -0.000001087 0.000000784 -0.000000062 4 8 0.000000946 0.000000371 0.000000055 5 1 0.000001080 0.000000534 0.000000085 6 7 0.000000093 0.000001514 0.000000006 7 7 0.000000712 0.000001105 0.000000098 8 7 0.000000386 0.000001376 -0.000000152 9 7 0.000000083 0.000000022 0.000000033 10 7 -0.000000866 -0.000001068 0.000000005 11 6 0.000000553 0.000001006 0.000000017 12 6 -0.000000254 0.000001495 0.000000089 13 6 0.000000180 0.000001352 -0.000000126 14 6 0.000000363 0.000000674 -0.000000018 15 6 -0.000000170 0.000000095 -0.000000113 16 6 -0.000000070 -0.000000632 -0.000000017 17 6 -0.000000633 -0.000001103 -0.000000035 18 6 -0.000001130 -0.000001043 -0.000000048 19 6 -0.000001271 -0.000000403 -0.000000038 20 6 -0.000001122 0.000000301 -0.000000079 21 6 -0.000000001 0.000000436 0.000000101 22 6 0.000000353 0.000000050 0.000000018 23 6 0.000001090 -0.000000541 0.000000038 24 6 0.000000473 -0.000000397 -0.000000014 25 6 0.000000194 -0.000000501 0.000000020 26 6 0.000000610 -0.000000780 0.000000127 27 6 0.000000365 -0.000000730 0.000000108 28 6 -0.000000388 -0.000000850 0.000000082 29 6 -0.000000860 -0.000000638 0.000000093 30 6 -0.000000528 -0.000000389 -0.000000026 31 6 -0.000000548 -0.000001116 -0.000000290 32 1 0.000000922 0.000000878 0.000000003 33 1 -0.000000652 0.000001761 -0.000000093 34 1 0.000000542 -0.000000799 0.000000040 35 1 -0.000001529 -0.000001405 -0.000000054 36 1 -0.000000382 0.000000826 -0.000000041 37 1 0.000001518 -0.000000781 0.000000101 38 1 0.000001193 -0.000000854 0.000000071 39 1 0.000000714 -0.000001092 0.000000016 40 1 -0.000001332 -0.000000513 -0.000000091 41 1 -0.000000834 -0.000000226 -0.000000063 42 1 -0.000000304 0.000001571 -0.000000030 43 1 0.000000568 0.000001704 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000048 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= -1.46D-11 DEPred=-3.07D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00226 0.00321 0.00367 0.00959 0.01190 Eigenvalues --- 0.01259 0.01549 0.01602 0.01633 0.01816 Eigenvalues --- 0.01867 0.01923 0.01979 0.02039 0.02101 Eigenvalues --- 0.02137 0.02159 0.02162 0.02195 0.02205 Eigenvalues --- 0.02214 0.02227 0.02241 0.02279 0.02370 Eigenvalues --- 0.02467 0.02518 0.02538 0.02601 0.02914 Eigenvalues --- 0.03205 0.03473 0.04386 0.04960 0.05334 Eigenvalues --- 0.05518 0.05869 0.06322 0.06980 0.07292 Eigenvalues --- 0.08074 0.08413 0.09207 0.10230 0.12070 Eigenvalues --- 0.13194 0.14511 0.15695 0.15861 0.15990 Eigenvalues --- 0.15997 0.16003 0.16008 0.16028 0.16134 Eigenvalues --- 0.16486 0.17351 0.18300 0.20048 0.20903 Eigenvalues --- 0.21976 0.22370 0.22789 0.22876 0.23854 Eigenvalues --- 0.23950 0.24387 0.24493 0.24899 0.24987 Eigenvalues --- 0.25137 0.25228 0.25965 0.26436 0.28203 Eigenvalues --- 0.28984 0.29961 0.30530 0.31426 0.32768 Eigenvalues --- 0.33025 0.33366 0.34361 0.34766 0.35003 Eigenvalues --- 0.35048 0.35195 0.35298 0.35380 0.35400 Eigenvalues --- 0.35433 0.35580 0.35589 0.35720 0.35837 Eigenvalues --- 0.36047 0.36329 0.36503 0.40141 0.41803 Eigenvalues --- 0.42536 0.42750 0.43950 0.45842 0.46190 Eigenvalues --- 0.46590 0.47611 0.48160 0.48993 0.49902 Eigenvalues --- 0.50654 0.51194 0.52053 0.52601 0.53448 Eigenvalues --- 0.54395 0.56634 0.57153 0.58219 0.60612 Eigenvalues --- 0.64427 0.67044 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.91500477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25725681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00495 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 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3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000018 0.000004 NO Predicted change in Energy=-1.089551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678274 5.265737 7.283602 2 9 0 -1.111010 8.030013 3.892882 3 9 0 3.897606 9.709754 3.962312 4 8 0 3.114832 5.645517 4.846760 5 1 0 3.305197 5.419894 3.914567 6 7 0 5.271649 7.433121 0.934547 7 7 0 4.407440 6.016336 2.458028 8 7 0 4.979552 7.079158 3.073144 9 7 0 2.051312 7.512376 8.467073 10 7 0 -0.486909 9.388521 15.400506 11 6 0 4.606273 6.279198 1.178494 12 6 0 5.483540 7.910205 2.148472 13 6 0 4.950080 7.183731 4.521685 14 6 0 3.545569 6.938726 5.042107 15 6 0 2.435144 8.036263 4.933735 16 6 0 1.072707 7.564826 4.587380 17 6 0 0.123260 8.443640 4.216171 18 6 0 0.363730 9.863859 4.398425 19 6 0 1.651413 10.255461 4.347593 20 6 0 2.672435 9.404186 4.442872 21 6 0 3.087127 7.561433 6.294320 22 6 0 2.307814 6.889489 7.353884 23 6 0 1.028219 5.482464 8.855868 24 6 0 1.325835 6.727907 9.335121 25 6 0 0.937918 7.282062 10.646771 26 6 0 0.400848 6.470000 11.652978 27 6 0 0.030663 7.006978 12.875369 28 6 0 0.199781 8.375845 13.111698 29 6 0 0.742260 9.196099 12.116925 30 6 0 1.107089 8.648736 10.896895 31 6 0 -0.180024 8.936422 14.377735 32 1 0 4.258596 5.613636 0.402054 33 1 0 5.981583 8.834209 2.400708 34 1 0 0.846896 6.508614 4.652013 35 1 0 -0.458128 10.489146 4.741456 36 1 0 3.722852 8.338642 6.706022 37 1 0 0.461595 4.693770 9.328531 38 1 0 0.278805 5.404579 11.491294 39 1 0 -0.383106 6.371502 13.650027 40 1 0 0.873914 10.256058 12.302633 41 1 0 1.528084 9.277137 10.121251 42 1 0 5.324990 8.165669 4.797640 43 1 0 5.599290 6.415077 4.949455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188286 0.000000 3 F 5.975424 5.283236 0.000000 4 O 2.854142 4.945043 4.232376 0.000000 5 H 3.744468 5.129920 4.330835 0.977819 0.000000 6 N 7.610544 7.060195 4.029691 4.811735 4.098845 7 N 5.594453 6.047065 4.020465 2.741237 1.921507 8 N 5.649326 6.218605 2.980145 2.945882 2.502921 9 N 2.566544 5.584931 5.341362 4.209857 5.164883 10 N 9.357858 11.604330 12.253957 11.762830 12.730156 11 C 6.846358 6.566626 4.474434 4.010252 3.149174 12 C 6.916850 6.822420 3.007255 4.245037 3.750455 13 C 4.691652 6.152105 2.793098 2.416590 2.487037 14 C 3.363032 4.918877 2.994743 1.376984 1.906824 15 C 3.710867 3.695758 2.425496 2.487007 2.939572 16 C 3.594736 2.338236 3.601595 2.814480 3.168189 17 C 4.682549 1.341278 3.989132 4.144470 4.399855 18 C 5.585249 2.406953 3.564017 5.056083 5.351185 19 C 5.789492 3.576361 2.343421 4.862340 5.128862 20 C 5.117115 4.062671 1.351057 3.806104 4.068670 21 C 2.869454 4.859097 3.272678 2.401443 3.208889 22 C 1.742937 4.996768 4.688721 2.912802 3.870838 23 C 1.715099 5.974742 7.074621 4.522553 5.441048 24 C 2.543793 6.103414 6.661269 4.951511 5.917025 25 C 3.990564 7.097362 7.702950 6.407601 7.375246 26 C 4.708876 8.058439 9.048186 7.373607 8.331925 27 C 6.083946 9.112359 10.084683 8.707711 9.671473 28 C 6.769448 9.317959 9.958137 9.179402 10.147339 29 C 6.299594 8.510537 8.758868 8.431549 9.386535 30 C 4.982652 7.372854 7.549913 7.046594 8.000625 31 C 8.200850 10.565059 11.211876 10.607810 11.575433 32 H 7.357635 6.845249 5.439112 4.589621 3.644757 33 H 7.422608 7.292338 2.747389 4.936515 4.594818 34 H 3.026746 2.593132 4.475469 2.434419 2.787900 35 H 6.189566 2.682101 4.492987 6.019790 6.367392 36 H 3.735859 5.601360 3.072203 3.328583 4.060265 37 H 2.447283 6.568858 8.109413 5.294503 6.158274 38 H 4.436493 8.158453 9.397650 7.228481 8.158804 39 H 6.782579 9.923829 11.104965 9.500533 10.454105 40 H 7.123270 8.922954 8.888314 9.048140 9.982949 41 H 4.915907 6.878424 6.613193 6.597475 7.520597 42 H 5.280923 6.500699 2.262609 3.352368 3.521173 43 H 4.705697 6.982299 3.837327 2.602941 2.706335 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625563 6.152782 0.000000 10 N 15.692308 14.241981 13.681345 7.618070 0.000000 11 C 1.354169 1.321302 2.090208 7.821248 15.423165 12 C 1.321408 2.200126 1.341514 7.201609 14.609863 13 C 3.610147 2.432272 1.452610 4.906826 12.360045 14 C 4.482836 2.875950 2.439845 3.780511 11.382390 15 C 4.939944 3.754888 3.294217 3.592528 10.950812 16 C 5.567014 4.248812 4.218083 4.001554 11.076189 17 C 6.188385 5.228486 5.172223 4.759706 11.240750 18 C 6.480324 5.909328 5.551283 4.993126 11.045150 19 C 5.720192 5.397807 4.773849 4.965335 11.291186 20 C 4.790548 4.292712 3.550310 4.489870 11.404010 21 C 5.789280 4.341392 3.766940 2.407525 9.951614 22 C 7.091385 5.398169 5.049643 1.301142 8.877149 23 C 9.195601 7.255102 7.183478 2.306171 7.770790 24 C 9.307868 7.569480 7.258470 1.376669 6.866863 25 C 10.636321 8.983048 8.586955 2.458409 5.391225 26 C 11.812580 10.040204 9.744185 3.736385 4.832168 27 C 13.047327 11.342774 10.980907 4.875605 3.509408 28 C 13.224809 11.694972 11.193756 5.074081 2.595322 29 C 12.192990 10.809196 10.209116 4.227288 3.511380 30 C 10.865986 9.435906 8.869646 2.843749 4.834318 31 C 14.584237 13.101571 12.564412 6.476319 1.159582 32 H 2.149500 2.100322 3.130855 8.574488 16.177860 33 H 2.148647 3.228253 2.129892 7.348132 14.530774 34 H 5.852581 4.211102 4.460627 4.124662 11.207275 35 H 7.527428 6.992412 6.631715 5.388754 10.715762 36 H 6.043895 4.889501 4.045170 2.564773 9.716912 37 H 10.054831 8.032602 8.076626 3.348709 7.733643 38 H 11.852779 9.950868 9.786035 4.090294 5.633831 39 H 13.956601 12.179339 11.879786 5.838750 3.489607 40 H 12.511691 11.286155 10.589260 4.860615 3.493033 41 H 10.090103 8.811838 8.149819 2.474763 5.651826 42 H 3.932296 3.306858 2.067297 4.960695 12.152955 43 H 4.154907 2.790468 2.084616 5.115256 12.454222 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060489 3.615608 1.517734 0.000000 15 C 4.680055 4.131138 2.687285 1.565048 0.000000 16 C 5.075374 5.052030 3.896610 2.591105 1.482717 17 C 5.831782 5.769968 4.997889 3.828724 2.454722 18 C 6.420040 5.923808 5.313463 4.369763 2.813791 19 C 5.880906 5.002156 4.510770 3.882127 2.425415 20 C 4.915428 3.924100 3.181871 2.683270 1.472572 21 C 5.488497 4.801301 2.599132 1.471723 1.581687 22 C 6.617462 6.182508 3.884521 2.622742 2.681123 23 C 8.507604 8.410289 6.087729 4.796095 4.887172 24 C 8.803020 8.386433 6.042524 4.837523 4.723829 25 C 10.203471 9.658070 7.322826 6.191121 5.953929 26 C 11.288791 10.873986 8.488831 7.335706 7.193035 27 C 12.581047 12.067145 9.696181 8.585989 8.361250 28 C 12.892418 12.178968 9.888114 8.853130 8.484765 29 C 11.961946 11.113204 8.913083 7.937715 7.470561 30 C 10.597467 9.809875 7.586707 6.568779 6.139880 31 C 14.289487 13.516063 11.248628 10.248161 9.840657 32 H 1.080144 3.134436 4.462590 4.877947 5.452544 33 H 3.148550 1.079562 2.878649 4.062512 4.430595 34 H 5.123561 5.452581 4.160395 2.760436 2.221623 35 H 7.487757 6.976956 6.342143 5.359614 3.797977 36 H 5.964504 4.904574 2.758847 2.181698 2.211476 37 H 9.279819 9.333736 7.032224 5.737958 5.863564 38 H 11.218100 10.984341 8.576808 7.390357 7.387634 39 H 13.432853 13.002726 10.603264 9.479057 9.310623 40 H 12.389204 11.395555 9.305777 8.417700 7.852744 41 H 9.921480 9.004406 6.888218 5.944418 5.410438 42 H 4.144097 2.666175 1.086697 2.175199 2.895942 43 H 3.901884 3.177155 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733557 2.354441 1.332754 0.000000 21 C 2.640368 3.725788 4.038870 3.620609 2.644913 22 C 3.104048 4.127093 4.621805 4.560528 3.864019 23 C 4.749547 5.578019 6.285457 6.595030 6.128449 24 C 4.827582 5.531146 5.927125 6.117604 5.736715 25 C 6.067482 6.585252 6.785072 7.002129 6.782354 26 C 7.181414 7.699247 8.009257 8.322396 8.108957 27 C 8.371846 8.778056 8.951608 9.268356 9.156013 28 C 8.607192 8.896115 8.840939 9.080183 9.073040 29 C 7.711309 7.960607 7.756573 7.893752 7.915805 30 C 6.402032 6.755890 6.652760 6.765442 6.683968 31 C 9.965022 10.178026 10.037054 10.280942 10.346828 32 H 5.610168 6.297413 7.014653 6.626555 5.763019 33 H 5.521769 6.145600 6.050729 4.955875 3.930110 34 H 1.082012 2.111381 3.399327 3.844318 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480044 4.378064 4.351435 3.677940 2.713044 37 H 5.576283 6.349191 7.144603 7.560279 7.137612 38 H 7.277429 7.885905 8.378615 8.743430 8.450242 39 H 9.256078 9.672011 9.916978 10.283952 10.163917 40 H 8.173578 8.321010 7.930360 7.992944 8.107787 41 H 5.810603 6.126844 5.869472 5.857256 5.793934 42 H 4.299666 5.241504 5.259023 4.250288 2.948870 43 H 4.684333 5.885548 6.293554 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315461 7.332209 9.050940 9.467966 10.897925 33 H 5.015779 6.466256 8.799949 8.613859 9.790059 34 H 2.970561 3.095069 4.331081 4.712640 6.045132 35 H 4.853012 5.237628 6.648645 6.199291 6.863460 36 H 1.085218 2.126524 4.476677 3.905422 4.939810 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741014 2.737983 2.161618 39 H 8.219786 6.866642 5.076040 4.654666 3.404962 40 H 6.946880 6.154671 5.889923 4.632301 3.404502 41 H 4.474333 3.737267 4.031203 2.675346 2.145878 42 H 2.759199 4.155282 6.490843 6.216843 7.364747 43 H 3.071442 4.103677 6.084778 6.131423 7.412115 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924717 13.243882 13.624934 12.745072 11.370379 33 H 11.060677 12.184856 12.180502 11.044742 9.796953 34 H 7.015266 8.278779 8.687438 7.934635 6.606540 35 H 8.041176 8.861430 8.657935 7.583564 6.612597 36 H 6.244990 7.312074 7.310684 6.236748 4.949928 37 H 2.926045 4.256371 5.285695 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609188 9.727393 9.769110 8.696846 7.431350 43 H 8.483162 9.704641 9.981058 9.093813 7.780819 31 32 33 34 35 31 C 0.000000 32 H 15.035356 0.000000 33 H 13.469411 4.163579 0.000000 34 H 10.076631 5.522937 6.069743 0.000000 35 H 9.764537 8.052856 7.048957 4.189955 0.000000 36 H 8.628150 6.888592 4.887042 3.979834 5.095565 37 H 6.626178 9.743991 9.777946 5.031097 7.448056 38 H 4.584320 11.783620 11.266002 6.951071 8.482701 39 H 2.673877 14.058042 13.157559 9.082728 9.814441 40 H 2.675495 13.214838 11.232010 8.519158 7.681150 41 H 4.599063 10.739633 8.923935 6.167763 5.861416 42 H 11.075987 5.193384 2.573585 4.777066 6.232669 43 H 11.342404 4.808183 3.534750 4.762612 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283901 0.000000 39 H 8.303477 4.712073 2.456256 0.000000 40 H 6.566200 6.320945 4.954723 4.299458 0.000000 41 H 4.166721 4.772112 4.293533 4.954555 2.478841 42 H 2.497737 7.499045 8.825679 10.684856 8.972554 43 H 3.210397 6.966715 8.492604 10.558925 9.547331 41 42 43 41 H 0.000000 42 H 6.632699 0.000000 43 H 7.177296 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241908 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2939227446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2598274760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2240 2157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2377 1525. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001244 -0.000000205 0.000000025 2 9 -0.000000253 -0.000001714 0.000000010 3 9 -0.000001095 0.000000762 -0.000000174 4 8 0.000000987 0.000000575 -0.000000018 5 1 0.000001123 0.000000469 0.000000101 6 7 -0.000000029 0.000001427 0.000000053 7 7 0.000000903 0.000000684 -0.000000089 8 7 0.000000391 0.000001332 0.000000272 9 7 0.000000153 -0.000000014 -0.000000005 10 7 -0.000000806 -0.000001187 0.000000033 11 6 0.000000872 0.000001150 0.000000087 12 6 -0.000000561 0.000001793 -0.000000580 13 6 0.000000035 0.000001448 0.000000000 14 6 0.000000099 0.000000397 0.000000154 15 6 -0.000000059 0.000000234 0.000000155 16 6 -0.000000036 -0.000000623 0.000000023 17 6 -0.000000375 -0.000001490 0.000000022 18 6 -0.000001258 -0.000000575 -0.000000080 19 6 -0.000001545 -0.000000433 -0.000000055 20 6 -0.000000838 0.000000003 0.000000032 21 6 -0.000000041 0.000000564 -0.000000272 22 6 0.000000377 0.000000156 0.000000023 23 6 0.000000942 -0.000000577 0.000000064 24 6 0.000000515 -0.000000348 0.000000130 25 6 0.000000128 -0.000000590 -0.000000011 26 6 0.000000620 -0.000000833 -0.000000009 27 6 0.000000251 -0.000001193 -0.000000027 28 6 -0.000000301 -0.000000815 0.000000012 29 6 -0.000000569 -0.000000434 -0.000000247 30 6 -0.000000542 -0.000000352 -0.000000024 31 6 -0.000000717 -0.000000795 0.000000112 32 1 0.000001066 0.000000857 0.000000153 33 1 -0.000000723 0.000001848 -0.000000009 34 1 0.000000565 -0.000000652 0.000000029 35 1 -0.000001507 -0.000001470 -0.000000083 36 1 -0.000000432 0.000000693 -0.000000012 37 1 0.000001481 -0.000000755 0.000000124 38 1 0.000001130 -0.000000765 0.000000065 39 1 0.000000642 -0.000001103 0.000000067 40 1 -0.000001264 -0.000000519 -0.000000025 41 1 -0.000000807 -0.000000263 0.000000021 42 1 -0.000000313 0.000001566 -0.000000048 43 1 0.000000547 0.000001747 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000160 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 4.14D-11 DEPred=-1.09D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00103 0.00227 0.00721 0.00949 0.01262 Eigenvalues --- 0.01288 0.01536 0.01613 0.01655 0.01819 Eigenvalues --- 0.01869 0.01921 0.01967 0.02051 0.02100 Eigenvalues --- 0.02137 0.02161 0.02164 0.02195 0.02200 Eigenvalues --- 0.02211 0.02221 0.02249 0.02303 0.02366 Eigenvalues --- 0.02466 0.02523 0.02543 0.02611 0.02828 Eigenvalues --- 0.03204 0.03453 0.04558 0.05277 0.05427 Eigenvalues --- 0.05717 0.05918 0.06438 0.07050 0.07347 Eigenvalues --- 0.08104 0.08431 0.09256 0.10254 0.12185 Eigenvalues --- 0.13239 0.15286 0.15619 0.15859 0.15984 Eigenvalues --- 0.16003 0.16008 0.16022 0.16032 0.16134 Eigenvalues --- 0.16549 0.17315 0.18225 0.19934 0.20853 Eigenvalues --- 0.21989 0.22664 0.22881 0.22961 0.23808 Eigenvalues --- 0.24008 0.24337 0.24413 0.24905 0.24991 Eigenvalues --- 0.25177 0.25257 0.25984 0.27076 0.27876 Eigenvalues --- 0.28758 0.30044 0.30247 0.31514 0.32738 Eigenvalues --- 0.33270 0.33448 0.34395 0.34783 0.35005 Eigenvalues --- 0.35044 0.35213 0.35300 0.35382 0.35399 Eigenvalues --- 0.35436 0.35564 0.35607 0.35751 0.35841 Eigenvalues --- 0.36041 0.36494 0.36789 0.40224 0.41976 Eigenvalues --- 0.42545 0.42966 0.43295 0.45848 0.46404 Eigenvalues --- 0.46651 0.47722 0.48212 0.48762 0.49992 Eigenvalues --- 0.50474 0.51266 0.52361 0.52600 0.53552 Eigenvalues --- 0.54292 0.56719 0.57255 0.58160 0.60696 Eigenvalues --- 0.64506 0.67352 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.02995302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02794660D-03 Quartic linear search produced a step of -0.85074. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 0.00000 2.53509 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98896 0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 -0.00000 0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 -0.00000 0.00000 1.86612 A3 1.79359 -0.00000 -0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 -0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 0.00000 2.00194 A10 2.15763 -0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 0.00000 1.88733 A17 1.90446 -0.00000 -0.00000 0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 0.00000 1.87744 A20 1.90823 0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 0.00000 2.00494 A24 2.11722 -0.00000 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2.12331 A43 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A44 2.19228 0.00000 -0.00000 0.00000 -0.00000 2.19228 A45 2.03011 -0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A47 1.93137 -0.00000 0.00000 -0.00000 0.00000 1.93137 A48 1.94202 -0.00000 -0.00000 -0.00000 -0.00000 1.94202 A49 1.99246 0.00000 -0.00000 0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 0.00000 0.00000 2.19627 A51 2.09437 0.00000 0.00000 -0.00000 0.00000 2.09437 A52 1.93257 -0.00000 -0.00000 0.00000 0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 -0.00000 0.00000 2.07711 A57 2.20975 -0.00000 -0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 -0.00000 0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A60 2.07632 0.00000 -0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 0.00000 2.10112 A63 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 0.00000 2.10048 A66 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 -0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 0.00000 2.09524 A70 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A71 2.09278 0.00000 -0.00000 0.00000 -0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A73 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A74 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 -0.00000 -0.00000 0.00000 0.00000 2.09833 A76 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 A77 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14168 D1 0.00872 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 0.00000 0.00000 3.13630 D3 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D39 -0.03781 0.00000 0.00000 -0.00000 0.00000 -0.03781 D40 -2.58597 0.00000 0.00000 -0.00000 -0.00000 -2.58597 D41 2.45198 0.00000 0.00000 -0.00000 0.00000 2.45198 D42 -0.09618 0.00000 0.00000 -0.00000 0.00000 -0.09618 D43 0.07607 -0.00000 0.00000 0.00000 0.00000 0.07607 D44 2.66664 -0.00000 -0.00000 0.00000 -0.00000 2.66663 D45 -2.38880 -0.00000 0.00000 0.00000 0.00000 -2.38879 D46 0.20177 -0.00000 -0.00000 0.00000 -0.00000 0.20177 D47 -2.91249 0.00000 -0.00000 -0.00000 -0.00000 -2.91249 D48 0.24615 0.00000 -0.00000 -0.00000 -0.00001 0.24614 D49 -0.29181 -0.00000 -0.00000 -0.00000 -0.00000 -0.29181 D50 2.86682 -0.00000 -0.00000 -0.00000 -0.00000 2.86682 D51 2.25873 0.00000 -0.00000 -0.00000 -0.00001 2.25872 D52 -0.86582 0.00000 -0.00000 -0.00000 -0.00001 -0.86583 D53 0.08923 0.00000 0.00000 0.00000 0.00001 0.08923 D54 3.10436 0.00000 0.00000 0.00000 0.00001 3.10437 D55 -2.48433 0.00000 0.00001 0.00000 0.00001 -2.48432 D56 0.53081 0.00000 0.00000 0.00000 0.00000 0.53082 D57 1.25487 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-0.00000 -0.00001 -0.00001 -0.08220 D76 3.04464 -0.00000 -0.00000 -0.00001 -0.00001 3.04463 D77 1.24685 -0.00000 -0.00000 -0.00001 -0.00001 1.24684 D78 -1.90951 -0.00000 -0.00000 -0.00001 -0.00001 -1.90952 D79 -2.69602 -0.00000 -0.00000 -0.00001 -0.00001 -2.69603 D80 0.43081 -0.00000 -0.00000 -0.00001 -0.00001 0.43080 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 -0.00000 0.00000 3.13977 D83 -3.12018 -0.00000 -0.00000 0.00000 -0.00000 -3.12018 D84 0.01050 0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95244 -0.00000 -0.00001 0.00000 -0.00001 -2.95244 D86 0.18988 -0.00000 -0.00001 0.00001 -0.00001 0.18987 D87 0.20052 -0.00000 -0.00001 0.00001 -0.00001 0.20051 D88 -2.94035 -0.00000 -0.00001 0.00001 -0.00001 -2.94036 D89 -3.13182 -0.00000 -0.00000 0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 -0.00000 0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.312597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678256 5.265748 7.283592 2 9 0 -1.111017 8.030012 3.892873 3 9 0 3.897594 9.709760 3.962298 4 8 0 3.114831 5.645523 4.846759 5 1 0 3.305210 5.419893 3.914571 6 7 0 5.271657 7.433107 0.934551 7 7 0 4.407471 6.016318 2.458041 8 7 0 4.979560 7.079156 3.073150 9 7 0 2.051308 7.512380 8.467071 10 7 0 -0.486884 9.388507 15.400521 11 6 0 4.606303 6.279173 1.178505 12 6 0 5.483534 7.910205 2.148472 13 6 0 4.950077 7.183741 4.521689 14 6 0 3.545564 6.938733 5.042105 15 6 0 2.435138 8.036268 4.933729 16 6 0 1.072701 7.564827 4.587371 17 6 0 0.123253 8.443640 4.216164 18 6 0 0.363720 9.863860 4.398420 19 6 0 1.651401 10.255463 4.347588 20 6 0 2.672426 9.404191 4.442864 21 6 0 3.087117 7.561442 6.294315 22 6 0 2.307803 6.889496 7.353879 23 6 0 1.028204 5.482473 8.855860 24 6 0 1.325828 6.727912 9.335117 25 6 0 0.937917 7.282063 10.646770 26 6 0 0.400838 6.470001 11.652973 27 6 0 0.030660 7.006975 12.875367 28 6 0 0.199793 8.375838 13.111706 29 6 0 0.742281 9.196093 12.116937 30 6 0 1.107102 8.648733 10.896903 31 6 0 -0.180005 8.936412 14.377747 32 1 0 4.258644 5.613596 0.402070 33 1 0 5.981559 8.834221 2.400703 34 1 0 0.846893 6.508615 4.652001 35 1 0 -0.458139 10.489145 4.741453 36 1 0 3.722839 8.338652 6.706019 37 1 0 0.461576 4.693780 9.328521 38 1 0 0.278783 5.404582 11.491282 39 1 0 -0.383116 6.371499 13.650021 40 1 0 0.873947 10.256049 12.302652 41 1 0 1.528105 9.277135 10.121263 42 1 0 5.324980 8.165683 4.797639 43 1 0 5.599289 6.415095 4.949470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188272 0.000000 3 F 5.975425 5.283234 0.000000 4 O 2.854143 4.945045 4.232377 0.000000 5 H 3.744469 5.129937 4.330838 0.977819 0.000000 6 N 7.610539 7.060205 4.029696 4.811728 4.098837 7 N 5.594454 6.047100 4.020483 2.741238 1.921505 8 N 5.649326 6.218617 2.980153 2.945880 2.502917 9 N 2.566544 5.584937 5.341370 4.209857 5.164885 10 N 9.357858 11.604352 12.253971 11.762830 12.730158 11 C 6.846355 6.566657 4.474449 4.010248 3.149168 12 C 6.916845 6.822418 3.007252 4.245031 3.750447 13 C 4.691654 6.152108 2.793101 2.416591 2.487034 14 C 3.363032 4.918879 2.994745 1.376983 1.906825 15 C 3.710863 3.695758 2.425497 2.487007 2.939580 16 C 3.594728 2.338236 3.601593 2.814481 3.168202 17 C 4.682536 1.341278 3.989130 4.144472 4.399871 18 C 5.585236 2.406954 3.564017 5.056085 5.351199 19 C 5.789482 3.576360 2.343421 4.862340 5.128873 20 C 5.117110 4.062671 1.351057 3.806105 4.068678 21 C 2.869454 4.859096 3.272683 2.401443 3.208891 22 C 1.742937 4.996766 4.688726 2.912801 3.870839 23 C 1.715099 5.974734 7.074624 4.522553 5.441049 24 C 2.543793 6.103417 6.661276 4.951510 5.917026 25 C 3.990563 7.097371 7.702959 6.407601 7.375247 26 C 4.708876 8.058442 9.048194 7.373606 8.331925 27 C 6.083946 9.112367 10.084693 8.707710 9.671473 28 C 6.769448 9.317976 9.958150 9.179401 10.147341 29 C 6.299594 8.510563 8.758881 8.431549 9.386539 30 C 4.982652 7.372876 7.549926 7.046594 8.000629 31 C 8.200850 10.565080 11.211889 10.607809 11.575435 32 H 7.357632 6.845292 5.439130 4.589618 3.644752 33 H 7.422602 7.292322 2.747373 4.936508 4.594810 34 H 3.026740 2.593132 4.475466 2.434420 2.787910 35 H 6.189550 2.682102 4.492988 6.019791 6.367406 36 H 3.735860 5.601358 3.072212 3.328583 4.060265 37 H 2.447283 6.568848 8.109416 5.294503 6.158275 38 H 4.436492 8.158446 9.397657 7.228479 8.158802 39 H 6.782578 9.923832 11.104974 9.500531 10.454105 40 H 7.123271 8.922987 8.888328 9.048140 9.982953 41 H 4.915907 6.878453 6.613206 6.597476 7.520602 42 H 5.280926 6.500697 2.262608 3.352369 3.521171 43 H 4.705701 6.982303 3.837329 2.602945 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625568 6.152782 0.000000 10 N 15.692313 14.241986 13.681345 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821253 15.423172 12 C 1.321408 2.200126 1.341514 7.201606 14.609862 13 C 3.610147 2.432271 1.452609 4.906822 12.360037 14 C 4.482834 2.875956 2.439846 3.780511 11.382390 15 C 4.939946 3.754907 3.294223 3.592533 10.950822 16 C 5.567017 4.248837 4.218091 4.001561 11.076205 17 C 6.188395 5.228520 5.172235 4.759711 11.240768 18 C 6.480339 5.909364 5.551297 4.993129 11.045167 19 C 5.720207 5.397839 4.773862 4.965337 11.291200 20 C 4.790557 4.292737 3.550320 4.489875 11.404023 21 C 5.789280 4.341399 3.766942 2.407525 9.951614 22 C 7.091383 5.398174 5.049643 1.301142 8.877149 23 C 9.195597 7.255104 7.183478 2.306171 7.770790 24 C 9.307867 7.569483 7.258469 1.376669 6.866863 25 C 10.636321 8.983052 8.586954 2.458409 5.391225 26 C 11.812579 10.040205 9.744184 3.736385 4.832168 27 C 13.047327 11.342776 10.980906 4.875605 3.509408 28 C 13.224812 11.694976 11.193755 5.074081 2.595322 29 C 12.192995 10.809203 10.209116 4.227288 3.511381 30 C 10.865990 9.435913 8.869646 2.843749 4.834318 31 C 14.584240 13.101575 12.564411 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574495 16.177871 33 H 2.148647 3.228253 2.129892 7.348126 14.530769 34 H 5.852577 4.211120 4.460630 4.124672 11.207293 35 H 7.527446 6.992447 6.631729 5.388755 10.715781 36 H 6.043897 4.889507 4.045172 2.564770 9.716909 37 H 10.054826 8.032602 8.076625 3.348709 7.733642 38 H 11.852776 9.950866 9.786034 4.090295 5.633831 39 H 13.956599 12.179340 11.879785 5.838750 3.489606 40 H 12.511698 11.286164 10.589260 4.860615 3.493033 41 H 10.090109 8.811847 8.149819 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960692 12.152949 43 H 4.154909 2.790462 2.084615 5.115244 12.454202 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060491 3.615604 1.517734 0.000000 15 C 4.680069 4.131134 2.687284 1.565048 0.000000 16 C 5.075393 5.052025 3.896611 2.591105 1.482718 17 C 5.831812 5.769967 4.997892 3.828725 2.454723 18 C 6.420074 5.923810 5.313465 4.369764 2.813792 19 C 5.880937 5.002158 4.510770 3.882126 2.425414 20 C 4.915451 3.924099 3.181871 2.683270 1.472572 21 C 5.488502 4.801298 2.599131 1.471724 1.581687 22 C 6.617465 6.182505 3.884519 2.622742 2.681124 23 C 8.507603 8.410286 6.087728 4.796095 4.887171 24 C 8.803023 8.386430 6.042520 4.837523 4.723832 25 C 10.203475 9.658068 7.322822 6.191121 5.953935 26 C 11.288792 10.873983 8.488828 7.335706 7.193039 27 C 12.581049 12.067143 9.696177 8.585989 8.361255 28 C 12.892424 12.178966 9.888108 8.853130 8.484773 29 C 11.961955 11.113203 8.913074 7.937715 7.470571 30 C 10.597475 9.809874 7.586699 6.568779 6.139889 31 C 14.289494 13.516062 11.248620 10.248160 9.840666 32 H 1.080144 3.134436 4.462589 4.877950 5.452563 33 H 3.148550 1.079562 2.878650 4.062505 4.430582 34 H 5.123571 5.452572 4.160395 2.760436 2.221624 35 H 7.487793 6.976959 6.342144 5.359613 3.797977 36 H 5.964509 4.904574 2.758845 2.181699 2.211476 37 H 9.279816 9.333732 7.032224 5.737958 5.863563 38 H 11.218098 10.984338 8.576807 7.390356 7.387635 39 H 13.432853 13.002724 10.603260 9.479056 9.310626 40 H 12.389216 11.395554 9.305767 8.417699 7.852756 41 H 9.921492 9.004405 6.888208 5.944418 5.410450 42 H 4.144097 2.666175 1.086697 2.175199 2.895938 43 H 3.901881 3.177160 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373861 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725786 4.038867 3.620605 2.644913 22 C 3.104048 4.127091 4.621801 4.560525 3.864020 23 C 4.749545 5.578013 6.285449 6.595023 6.128448 24 C 4.827587 5.531147 5.927125 6.117603 5.736719 25 C 6.067490 6.585259 6.785077 7.002133 6.782360 26 C 7.181418 7.699248 8.009257 8.322396 8.108961 27 C 8.371853 8.778062 8.951612 9.268360 9.156019 28 C 8.607205 8.896129 8.840952 9.080194 9.073050 29 C 7.711327 7.960627 7.756592 7.893766 7.915817 30 C 6.402049 6.755908 6.652777 6.765454 6.683979 31 C 9.965037 10.178042 10.037069 10.280955 10.346839 32 H 5.610194 6.297454 7.014698 6.626595 5.763047 33 H 5.521753 6.145584 6.050715 4.955861 3.930096 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378062 4.351432 3.677937 2.713045 37 H 5.576279 6.349182 7.144593 7.560272 7.137610 38 H 7.277428 7.885900 8.378609 8.743426 8.450243 39 H 9.256082 9.672013 9.916979 10.283954 10.163922 40 H 8.173600 8.321037 7.930387 7.992964 8.107802 41 H 5.810623 6.126868 5.869495 5.857273 5.793948 42 H 4.299664 5.241501 5.259019 4.250283 2.948866 43 H 4.684335 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315468 7.332213 9.050939 9.467970 10.897931 33 H 5.015773 6.466250 8.799943 8.613854 9.790054 34 H 2.970563 3.095073 4.331082 4.712648 6.045144 35 H 4.853007 5.237622 6.648633 6.199288 6.863463 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741013 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404963 40 H 6.946880 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737266 4.031204 2.675346 2.145878 42 H 2.759199 4.155282 6.490845 6.216841 7.364744 43 H 3.071438 4.103671 6.084775 6.131413 7.412102 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924718 13.243886 13.624944 12.745085 11.370391 33 H 11.060673 12.184852 12.180497 11.044736 9.796946 34 H 7.015273 8.278789 8.687454 7.934655 6.606559 35 H 8.041173 8.861433 8.657948 7.583584 6.612614 36 H 6.244990 7.312073 7.310681 6.236743 4.949923 37 H 2.926043 4.256370 5.285695 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609188 9.727391 9.769105 8.696838 7.431343 43 H 8.483151 9.704628 9.981040 9.093792 7.780800 31 32 33 34 35 31 C 0.000000 32 H 15.035367 0.000000 33 H 13.469406 4.163579 0.000000 34 H 10.076649 5.522953 6.069726 0.000000 35 H 9.764553 8.052904 7.048943 4.189956 0.000000 36 H 8.628147 6.888599 4.887039 3.979836 5.095559 37 H 6.626178 9.743989 9.777941 5.031097 7.448042 38 H 4.584320 11.783616 11.265998 6.951072 8.482690 39 H 2.673877 14.058043 13.157555 9.082736 9.814440 40 H 2.675495 13.214855 11.232003 8.519182 7.681179 41 H 4.599063 10.739650 8.923927 6.167785 5.861441 42 H 11.075981 5.193385 2.573585 4.777064 6.232664 43 H 11.342384 4.808179 3.534759 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585517 2.283898 0.000000 39 H 8.303477 4.712071 2.456256 0.000000 40 H 6.566194 6.320945 4.954723 4.299458 0.000000 41 H 4.166713 4.772113 4.293533 4.954555 2.478841 42 H 2.497737 7.499047 8.825681 10.684855 8.972544 43 H 3.210389 6.966714 8.492598 10.558914 9.547307 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177274 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241900 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2932425119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2591472686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000047 -0.000024 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000015 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2412 2035. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3232 3109. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001187 -0.000000137 -0.000000014 2 9 -0.000000419 -0.000001794 -0.000000080 3 9 -0.000001051 0.000000846 -0.000000067 4 8 0.000001002 0.000000529 0.000000102 5 1 0.000001128 0.000000445 -0.000000008 6 7 -0.000000041 0.000001312 -0.000000014 7 7 0.000000896 0.000000852 -0.000000071 8 7 0.000000196 0.000001326 0.000000227 9 7 0.000000195 -0.000000087 0.000000016 10 7 -0.000000784 -0.000001135 0.000000120 11 6 0.000000780 0.000001093 -0.000000016 12 6 -0.000000364 0.000001758 -0.000000255 13 6 0.000000069 0.000001392 0.000000048 14 6 0.000000232 0.000000733 0.000000073 15 6 -0.000000446 -0.000000041 0.000000022 16 6 0.000000066 -0.000000605 0.000000062 17 6 -0.000000039 -0.000001231 0.000000090 18 6 -0.000001413 -0.000000951 -0.000000080 19 6 -0.000001621 -0.000000151 -0.000000112 20 6 -0.000000702 -0.000000168 0.000000063 21 6 0.000000013 0.000000472 -0.000000145 22 6 0.000000341 0.000000143 -0.000000019 23 6 0.000000973 -0.000000578 0.000000091 24 6 0.000000487 -0.000000296 0.000000091 25 6 0.000000140 -0.000000587 0.000000015 26 6 0.000000578 -0.000000802 0.000000064 27 6 0.000000368 -0.000000908 0.000000021 28 6 -0.000000329 -0.000000687 0.000000158 29 6 -0.000000749 -0.000000638 -0.000000011 30 6 -0.000000551 -0.000000295 0.000000037 31 6 -0.000000595 -0.000001055 -0.000000393 32 1 0.000001059 0.000000871 0.000000117 33 1 -0.000000728 0.000001882 -0.000000056 34 1 0.000000563 -0.000000564 0.000000036 35 1 -0.000001459 -0.000001435 -0.000000117 36 1 -0.000000413 0.000000737 -0.000000039 37 1 0.000001476 -0.000000797 0.000000120 38 1 0.000001140 -0.000000798 0.000000069 39 1 0.000000695 -0.000001122 0.000000045 40 1 -0.000001281 -0.000000555 -0.000000079 41 1 -0.000000849 -0.000000246 -0.000000028 42 1 -0.000000323 0.000001534 -0.000000059 43 1 0.000000572 0.000001735 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 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 0.000000508 RMS 0.000000142 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -2.82D-11 DEPred=-6.31D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00045 0.00229 0.00729 0.01005 0.01241 Eigenvalues --- 0.01298 0.01539 0.01599 0.01653 0.01821 Eigenvalues --- 0.01869 0.01943 0.02003 0.02045 0.02100 Eigenvalues --- 0.02137 0.02161 0.02163 0.02193 0.02202 Eigenvalues --- 0.02213 0.02225 0.02243 0.02288 0.02367 Eigenvalues --- 0.02483 0.02521 0.02546 0.02614 0.02837 Eigenvalues --- 0.03378 0.03512 0.04538 0.05227 0.05493 Eigenvalues --- 0.05794 0.06096 0.06616 0.07292 0.07472 Eigenvalues --- 0.08113 0.08513 0.09245 0.10301 0.12247 Eigenvalues --- 0.13421 0.14878 0.15680 0.15850 0.15974 Eigenvalues --- 0.15999 0.16004 0.16008 0.16033 0.16125 Eigenvalues --- 0.16473 0.17358 0.18314 0.20053 0.20921 Eigenvalues --- 0.21985 0.22601 0.22854 0.23134 0.23850 Eigenvalues --- 0.24097 0.24427 0.24464 0.24878 0.25018 Eigenvalues --- 0.25232 0.25352 0.25979 0.26838 0.28275 Eigenvalues --- 0.29025 0.29983 0.30505 0.31562 0.32781 Eigenvalues --- 0.33136 0.33495 0.34349 0.34757 0.35008 Eigenvalues --- 0.35052 0.35234 0.35299 0.35381 0.35399 Eigenvalues --- 0.35434 0.35554 0.35605 0.35733 0.35840 Eigenvalues --- 0.36056 0.36353 0.36538 0.40477 0.42076 Eigenvalues --- 0.42541 0.43449 0.44210 0.45837 0.46038 Eigenvalues --- 0.46633 0.47779 0.48202 0.48813 0.49786 Eigenvalues --- 0.50459 0.51363 0.52304 0.52589 0.53587 Eigenvalues --- 0.54421 0.56664 0.57266 0.58273 0.60781 Eigenvalues --- 0.64423 0.67372 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.31684711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05815 0.94185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 -0.00000 0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 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0.02279 D91 0.00906 -0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 -0.00000 -0.00000 -0.00000 -0.00705 D95 -0.00715 0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 -0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 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 0.000031 0.000004 NO Predicted change in Energy=-1.980600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678233 5.265765 7.283576 2 9 0 -1.111039 8.029998 3.892898 3 9 0 3.897558 9.709764 3.962247 4 8 0 3.114840 5.645529 4.846761 5 1 0 3.305229 5.419890 3.914577 6 7 0 5.271684 7.433087 0.934552 7 7 0 4.407509 6.016302 2.458053 8 7 0 4.979572 7.079159 3.073154 9 7 0 2.051308 7.512386 8.467068 10 7 0 -0.486861 9.388494 15.400532 11 6 0 4.606349 6.279143 1.178516 12 6 0 5.483542 7.910204 2.148470 13 6 0 4.950075 7.183762 4.521692 14 6 0 3.545561 6.938744 5.042100 15 6 0 2.435128 8.036266 4.933714 16 6 0 1.072691 7.564819 4.587363 17 6 0 0.123232 8.443629 4.216178 18 6 0 0.363694 9.863851 4.398446 19 6 0 1.651372 10.255456 4.347595 20 6 0 2.672404 9.404191 4.442847 21 6 0 3.087106 7.561455 6.294307 22 6 0 2.307796 6.889507 7.353871 23 6 0 1.028183 5.482487 8.855845 24 6 0 1.325821 6.727920 9.335110 25 6 0 0.937917 7.282066 10.646767 26 6 0 0.400807 6.470008 11.652955 27 6 0 0.030634 7.006979 12.875353 28 6 0 0.199807 8.375834 13.111710 29 6 0 0.742328 9.196084 12.116956 30 6 0 1.107142 8.648729 10.896918 31 6 0 -0.179985 8.936403 14.377756 32 1 0 4.258710 5.613551 0.402085 33 1 0 5.981548 8.834231 2.400693 34 1 0 0.846893 6.508604 4.651981 35 1 0 -0.458161 10.489128 4.741503 36 1 0 3.722820 8.338672 6.706010 37 1 0 0.461548 4.693797 9.328501 38 1 0 0.278720 5.404595 11.491250 39 1 0 -0.383169 6.371506 13.649996 40 1 0 0.874026 10.256034 12.302686 41 1 0 1.528170 9.277127 10.121289 42 1 0 5.324962 8.165713 4.797631 43 1 0 5.599295 6.415130 4.949487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188229 0.000000 3 F 5.975429 5.283225 0.000000 4 O 2.854141 4.945058 4.232378 0.000000 5 H 3.744466 5.129967 4.330837 0.977818 0.000000 6 N 7.610537 7.060260 4.029692 4.811727 4.098836 7 N 5.594455 6.047158 4.020487 2.741240 1.921507 8 N 5.649327 6.218651 2.980155 2.945880 2.502917 9 N 2.566544 5.584925 5.341397 4.209855 5.164885 10 N 9.357859 11.604342 12.254008 11.762828 12.730159 11 C 6.846353 6.566726 4.474450 4.010248 3.149168 12 C 6.916845 6.822454 3.007249 4.245030 3.750446 13 C 4.691659 6.152121 2.793109 2.416592 2.487036 14 C 3.363033 4.918884 2.994751 1.376984 1.906826 15 C 3.710851 3.695760 2.425499 2.487005 2.939582 16 C 3.594704 2.338236 3.601587 2.814487 3.168215 17 C 4.682497 1.341278 3.989125 4.144481 4.399894 18 C 5.585193 2.406955 3.564016 5.056089 5.351220 19 C 5.789449 3.576357 2.343421 4.862339 5.128884 20 C 5.117098 4.062671 1.351056 3.806106 4.068685 21 C 2.869454 4.859086 3.272701 2.401444 3.208893 22 C 1.742937 4.996748 4.688743 2.912800 3.870839 23 C 1.715099 5.974690 7.074636 4.522551 5.441046 24 C 2.543793 6.103390 6.661298 4.951508 5.917025 25 C 3.990563 7.097350 7.702987 6.407598 7.375246 26 C 4.708874 8.058395 9.048220 7.373603 8.331922 27 C 6.083945 9.112326 10.084722 8.707707 9.671470 28 C 6.769448 9.317963 9.958184 9.179399 10.147340 29 C 6.299595 8.510574 8.758917 8.431547 9.386540 30 C 4.982653 7.372886 7.549959 7.046592 8.000630 31 C 8.200851 10.565069 11.211926 10.607808 11.575435 32 H 7.357631 6.845377 5.439131 4.589620 3.644754 33 H 7.422602 7.292342 2.747366 4.936506 4.594807 34 H 3.026726 2.593134 4.475457 2.434425 2.787917 35 H 6.189494 2.682108 4.492988 6.019790 6.367424 36 H 3.735864 5.601346 3.072241 3.328584 4.060268 37 H 2.447282 6.568794 8.109425 5.294501 6.158272 38 H 4.436489 8.158378 9.397679 7.228476 8.158797 39 H 6.782577 9.923777 11.105002 9.500529 10.454101 40 H 7.123272 8.923019 8.888368 9.048139 9.982956 41 H 4.915909 6.878489 6.613243 6.597475 7.520605 42 H 5.280933 6.500697 2.262618 3.352370 3.521172 43 H 4.705713 6.982318 3.837338 2.602951 2.706341 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192429 6.625573 6.152782 0.000000 10 N 15.692324 14.241992 13.681345 7.618072 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423184 12 C 1.321408 2.200126 1.341514 7.201609 14.609867 13 C 3.610147 2.432272 1.452609 4.906815 12.360028 14 C 4.482836 2.875961 2.439847 3.780511 11.382391 15 C 4.939957 3.754922 3.294227 3.592542 10.950837 16 C 5.567039 4.248868 4.218105 4.001569 11.076219 17 C 6.188443 5.228571 5.172265 4.759701 11.240763 18 C 6.480397 5.909416 5.551328 4.993107 11.045149 19 C 5.720253 5.397878 4.773885 4.965323 11.291195 20 C 4.790578 4.292760 3.550332 4.489882 11.404038 21 C 5.789286 4.341407 3.766944 2.407524 9.951615 22 C 7.091387 5.398178 5.049644 1.301142 8.877150 23 C 9.195597 7.255105 7.183478 2.306170 7.770791 24 C 9.307871 7.569486 7.258469 1.376669 6.866864 25 C 10.636327 8.983055 8.586953 2.458409 5.391226 26 C 11.812583 10.040206 9.744186 3.736387 4.832168 27 C 13.047333 11.342779 10.980907 4.875607 3.509408 28 C 13.224821 11.694981 11.193755 5.074081 2.595323 29 C 12.193006 10.809208 10.209112 4.227287 3.511381 30 C 10.865999 9.435918 8.869643 2.843747 4.834319 31 C 14.584251 13.101581 12.564411 6.476320 1.159582 32 H 2.149500 2.100322 3.130856 8.574506 16.177888 33 H 2.148647 3.228253 2.129892 7.348126 14.530772 34 H 5.852583 4.211136 4.460635 4.124692 11.207320 35 H 7.527509 6.992500 6.631759 5.388716 10.715742 36 H 6.043905 4.889514 4.045176 2.564766 9.716906 37 H 10.054825 8.032602 8.076625 3.348709 7.733643 38 H 11.852778 9.950867 9.786038 4.090298 5.633831 39 H 13.956605 12.179341 11.879788 5.838752 3.489606 40 H 12.511711 11.286170 10.589255 4.860614 3.493034 41 H 10.090120 8.811854 8.149813 2.474759 5.651828 42 H 3.932297 3.306859 2.067297 4.960686 12.152942 43 H 4.154909 2.790460 2.084615 5.115228 12.454178 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060496 3.615604 1.517734 0.000000 15 C 4.680085 4.131138 2.687281 1.565044 0.000000 16 C 5.075425 5.052038 3.896617 2.591108 1.482719 17 C 5.831872 5.769998 4.997901 3.828729 2.454724 18 C 6.420140 5.923848 5.313470 4.369762 2.813791 19 C 5.880988 5.002188 4.510771 3.882121 2.425410 20 C 4.915478 3.924112 3.181871 2.683270 1.472573 21 C 5.488510 4.801302 2.599129 1.471725 1.581687 22 C 6.617470 6.182507 3.884516 2.622742 2.681125 23 C 8.507603 8.410285 6.087730 4.796095 4.887165 24 C 8.803028 8.386431 6.042516 4.837523 4.723835 25 C 10.203481 9.658070 7.322815 6.191121 5.953943 26 C 11.288795 10.873987 8.488828 7.335707 7.193040 27 C 12.581054 12.067147 9.696175 8.585990 8.361259 28 C 12.892434 12.178970 9.888099 8.853130 8.484786 29 C 11.961968 11.113205 8.913059 7.937713 7.470590 30 C 10.597487 9.809875 7.586684 6.568777 6.139907 31 C 14.289505 13.516067 11.248612 10.248161 9.840680 32 H 1.080144 3.134436 4.462590 4.877956 5.452583 33 H 3.148550 1.079562 2.878649 4.062503 4.430580 34 H 5.123585 5.452574 4.160399 2.760439 2.221625 35 H 7.487864 6.976998 6.342143 5.359606 3.797973 36 H 5.964518 4.904580 2.758844 2.181700 2.211477 37 H 9.279815 9.333731 7.032227 5.737958 5.863555 38 H 11.218097 10.984343 8.576814 7.390359 7.387630 39 H 13.432856 13.002730 10.603263 9.479059 9.310628 40 H 12.389232 11.395555 9.305746 8.417697 7.852780 41 H 9.921506 9.004404 6.888186 5.944415 5.410475 42 H 4.144098 2.666175 1.086697 2.175197 2.895930 43 H 3.901879 3.177159 1.093294 2.121455 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762587 2.373858 1.346869 0.000000 20 C 2.441978 2.733557 2.354443 1.332753 0.000000 21 C 2.640367 3.725775 4.038848 3.620589 2.644913 22 C 3.104046 4.127073 4.621774 4.560505 3.864019 23 C 4.749529 5.577975 6.285404 6.594991 6.128440 24 C 4.827586 5.531125 5.927092 6.117582 5.736720 25 C 6.067495 6.585242 6.785047 7.002116 6.782366 26 C 7.181409 7.699213 8.009211 8.322368 8.108961 27 C 8.371849 8.778033 8.951571 9.268336 9.156023 28 C 8.607217 8.896120 8.840930 9.080184 9.073062 29 C 7.711352 7.960638 7.756590 7.893770 7.915836 30 C 6.402073 6.755918 6.652773 6.765456 6.683997 31 C 9.965051 10.178037 10.037051 10.280948 10.346853 32 H 5.610233 6.297525 7.014777 6.626654 5.763078 33 H 5.521758 6.145602 6.050737 4.955878 3.930099 34 H 1.082012 2.111382 3.399330 3.844313 3.429381 35 H 3.304368 2.190445 1.088166 2.158680 3.326668 36 H 3.480043 4.378049 4.351408 3.677917 2.713045 37 H 5.576259 6.349138 7.144543 7.560236 7.137599 38 H 7.277405 7.885847 8.378548 8.743389 8.450236 39 H 9.256071 9.671973 9.916928 10.283924 10.163922 40 H 8.173636 8.321065 7.930401 7.992981 8.107828 41 H 5.810663 6.126900 5.869514 5.857290 5.793973 42 H 4.299662 5.241500 5.259012 4.250273 2.948858 43 H 4.684342 5.885560 6.293556 5.540440 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031934 2.508899 1.400121 27 C 7.277337 5.973778 4.413120 3.780040 2.421866 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486388 5.518873 4.950491 3.764434 2.421399 30 C 5.127031 4.133958 3.767930 2.485271 1.399635 31 C 8.826466 7.727470 6.624251 5.707287 4.231644 32 H 6.315479 7.332221 9.050941 9.467977 10.897941 33 H 5.015774 6.466249 8.799943 8.613854 9.790054 34 H 2.970570 3.095083 4.331080 4.712661 6.045163 35 H 4.852978 5.237581 6.648569 6.199235 6.863412 36 H 1.085218 2.126522 4.476678 3.905418 4.939804 37 H 4.931871 3.482662 1.080052 2.210129 2.943449 38 H 6.288664 4.841489 2.741008 2.737983 2.161618 39 H 8.219789 6.866644 5.076037 4.654666 3.404963 40 H 6.946877 6.154670 5.889926 4.632301 3.404502 41 H 4.474327 3.737264 4.031206 2.675346 2.145878 42 H 2.759197 4.155281 6.490848 6.216839 7.364739 43 H 3.071432 4.103665 6.084777 6.131403 7.412086 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720882 2.454435 1.435741 2.455466 3.722322 32 H 11.924723 13.243892 13.624958 12.745105 11.370409 33 H 11.060677 12.184857 12.180499 11.044733 9.796943 34 H 7.015278 8.278799 8.687479 7.934692 6.606596 35 H 8.041102 8.861366 8.657905 7.583565 6.612593 36 H 6.244993 7.312075 7.310677 6.236732 4.949911 37 H 2.926039 4.256367 5.285695 5.303292 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609192 9.727393 9.769098 8.696822 7.431327 43 H 8.483147 9.704619 9.981018 9.093759 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469408 4.163579 0.000000 34 H 10.076676 5.522973 6.069722 0.000000 35 H 9.764513 8.052991 7.048966 4.189958 0.000000 36 H 8.628143 6.888609 4.887043 3.979842 5.095523 37 H 6.626179 9.743987 9.777941 5.031090 7.447972 38 H 4.584320 11.783614 11.266006 6.951062 8.482604 39 H 2.673877 14.058046 13.157562 9.082738 9.814361 40 H 2.675496 13.214880 11.231998 8.519229 7.681182 41 H 4.599065 10.739673 8.923919 6.167835 5.861447 42 H 11.075974 5.193385 2.573584 4.777063 6.232649 43 H 11.342361 4.808177 3.534759 4.762623 7.302978 36 37 38 39 40 36 H 0.000000 37 H 5.549637 0.000000 38 H 6.585527 2.283888 0.000000 39 H 8.303483 4.712066 2.456256 0.000000 40 H 6.566177 6.320949 4.954723 4.299458 0.000000 41 H 4.166691 4.772118 4.293533 4.954555 2.478842 42 H 2.497736 7.499052 8.825694 10.684863 8.972521 43 H 3.210381 6.966720 8.492607 10.558912 9.547264 41 42 43 41 H 0.000000 42 H 6.632662 0.000000 43 H 7.177229 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241895 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2928502203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2587549939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000000 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3454 2678. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001151 -0.000000155 0.000000069 2 9 -0.000000088 -0.000001672 -0.000000007 3 9 -0.000000930 0.000000790 0.000000011 4 8 0.000001044 0.000000474 0.000000048 5 1 0.000001174 0.000000599 0.000000087 6 7 0.000000235 0.000001237 0.000000363 7 7 0.000000539 0.000000875 0.000000178 8 7 0.000000448 0.000001194 -0.000000119 9 7 0.000000059 0.000000065 -0.000000027 10 7 -0.000000811 -0.000001076 0.000000208 11 6 0.000000661 0.000001256 -0.000000193 12 6 -0.000000466 0.000002045 -0.000000358 13 6 0.000000333 0.000001395 -0.000000084 14 6 0.000000254 0.000000101 0.000000039 15 6 -0.000000448 0.000000767 0.000000021 16 6 0.000000373 -0.000000940 0.000000077 17 6 -0.000000703 -0.000000925 -0.000000043 18 6 -0.000001414 -0.000001228 -0.000000016 19 6 -0.000001151 -0.000000271 -0.000000032 20 6 -0.000001304 -0.000000083 -0.000000125 21 6 0.000000345 0.000000504 -0.000000214 22 6 0.000000094 0.000000060 0.000000017 23 6 0.000001060 -0.000000825 0.000000285 24 6 0.000000353 -0.000000367 -0.000000059 25 6 0.000000236 -0.000000660 -0.000000050 26 6 0.000000360 -0.000000886 0.000000334 27 6 0.000000464 -0.000001120 -0.000000005 28 6 -0.000000364 -0.000000584 0.000000355 29 6 -0.000000852 -0.000000639 -0.000000105 30 6 -0.000000390 0.000000005 0.000000184 31 6 -0.000000553 -0.000001175 -0.000000807 32 1 0.000000946 0.000000889 0.000000190 33 1 -0.000000687 0.000001711 -0.000000116 34 1 0.000000503 -0.000000585 0.000000090 35 1 -0.000001532 -0.000001453 -0.000000179 36 1 -0.000000362 0.000000657 -0.000000045 37 1 0.000001634 -0.000000701 0.000000048 38 1 0.000001198 -0.000000694 0.000000146 39 1 0.000000783 -0.000001084 -0.000000017 40 1 -0.000001351 -0.000000565 -0.000000130 41 1 -0.000000977 -0.000000268 0.000000022 42 1 -0.000000265 0.000001507 -0.000000097 43 1 0.000000401 0.000001823 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000119 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 2.36D-11 DEPred=-1.98D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00094 0.00183 0.00437 0.00897 0.01226 Eigenvalues --- 0.01308 0.01544 0.01574 0.01635 0.01818 Eigenvalues --- 0.01869 0.01929 0.01981 0.02049 0.02100 Eigenvalues --- 0.02140 0.02162 0.02164 0.02191 0.02202 Eigenvalues --- 0.02208 0.02219 0.02239 0.02265 0.02368 Eigenvalues --- 0.02463 0.02524 0.02535 0.02601 0.02848 Eigenvalues --- 0.03228 0.03512 0.04297 0.05212 0.05528 Eigenvalues --- 0.05720 0.05975 0.06497 0.07051 0.07413 Eigenvalues --- 0.08121 0.08335 0.09257 0.10345 0.12234 Eigenvalues --- 0.13117 0.14920 0.15655 0.15860 0.15959 Eigenvalues --- 0.15998 0.16006 0.16010 0.16027 0.16134 Eigenvalues --- 0.16482 0.17284 0.18247 0.20081 0.20912 Eigenvalues --- 0.21971 0.22423 0.22836 0.22884 0.23849 Eigenvalues --- 0.23985 0.24352 0.24466 0.24885 0.24996 Eigenvalues --- 0.25161 0.25286 0.25982 0.26775 0.28287 Eigenvalues --- 0.28997 0.29938 0.30348 0.31647 0.32823 Eigenvalues --- 0.33139 0.33428 0.34355 0.34729 0.34995 Eigenvalues --- 0.35044 0.35186 0.35295 0.35385 0.35401 Eigenvalues --- 0.35437 0.35578 0.35603 0.35760 0.35891 Eigenvalues --- 0.36057 0.36453 0.36492 0.40368 0.42187 Eigenvalues --- 0.42537 0.43315 0.44281 0.45831 0.45974 Eigenvalues --- 0.46615 0.47726 0.48202 0.48968 0.49829 Eigenvalues --- 0.50556 0.51176 0.52192 0.52593 0.53607 Eigenvalues --- 0.54469 0.56677 0.57275 0.58247 0.60664 Eigenvalues --- 0.64442 0.67437 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.96465914D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67078 0.32922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53509 R12 2.74503 -0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 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0.00000 0.02279 D91 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D94 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 -0.00000 -0.00000 0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.561060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678181 5.265782 7.283566 2 9 0 -1.111014 8.029993 3.892778 3 9 0 3.897587 9.709772 3.962307 4 8 0 3.114826 5.645533 4.846772 5 1 0 3.305223 5.419893 3.914588 6 7 0 5.271683 7.433094 0.934576 7 7 0 4.407513 6.016299 2.458069 8 7 0 4.979575 7.079154 3.073175 9 7 0 2.051286 7.512391 8.467071 10 7 0 -0.486793 9.388470 15.400574 11 6 0 4.606351 6.279148 1.178533 12 6 0 5.483543 7.910204 2.148496 13 6 0 4.950070 7.183754 4.521713 14 6 0 3.545551 6.938747 5.042111 15 6 0 2.435118 8.036272 4.933708 16 6 0 1.072692 7.564823 4.587324 17 6 0 0.123247 8.443630 4.216095 18 6 0 0.363701 9.863852 4.398351 19 6 0 1.651382 10.255462 4.347545 20 6 0 2.672410 9.404196 4.442845 21 6 0 3.087080 7.561461 6.294310 22 6 0 2.307761 6.889516 7.353869 23 6 0 1.028142 5.482500 8.855841 24 6 0 1.325797 6.727926 9.335113 25 6 0 0.937910 7.282067 10.646777 26 6 0 0.400845 6.469998 11.652980 27 6 0 0.030691 7.006962 12.875387 28 6 0 0.199837 8.375821 13.111737 29 6 0 0.742312 9.196083 12.116967 30 6 0 1.107109 8.648734 10.896921 31 6 0 -0.179934 8.936383 14.377791 32 1 0 4.258711 5.613559 0.402099 33 1 0 5.981549 8.834232 2.400721 34 1 0 0.846889 6.508610 4.651950 35 1 0 -0.458168 10.489134 4.741365 36 1 0 3.722789 8.338680 6.706015 37 1 0 0.461502 4.693812 9.328496 38 1 0 0.278783 5.404580 11.491281 39 1 0 -0.383075 6.371479 13.650042 40 1 0 0.873988 10.256036 12.302691 41 1 0 1.528103 9.277141 10.121281 42 1 0 5.324966 8.165700 4.797658 43 1 0 5.599279 6.415114 4.949511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975414 5.283235 0.000000 4 O 2.854142 4.945046 4.232379 0.000000 5 H 3.744467 5.129937 4.330847 0.977819 0.000000 6 N 7.610531 7.060174 4.029709 4.811723 4.098831 7 N 5.594457 6.047106 4.020510 2.741242 1.921508 8 N 5.649329 6.218610 2.980169 2.945879 2.502914 9 N 2.566543 5.584999 5.341368 4.209851 5.164882 10 N 9.357857 11.604503 12.253978 11.762822 12.730156 11 C 6.846351 6.566646 4.474475 4.010248 3.149167 12 C 6.916842 6.822393 3.007260 4.245027 3.750442 13 C 4.691663 6.152107 2.793103 2.416590 2.487032 14 C 3.363035 4.918880 2.994743 1.376984 1.906825 15 C 3.710850 3.695758 2.425497 2.487005 2.939580 16 C 3.594709 2.338236 3.601594 2.814480 3.168201 17 C 4.682512 1.341278 3.989131 4.144472 4.399872 18 C 5.585210 2.406953 3.564018 5.056084 5.351201 19 C 5.789460 3.576360 2.343421 4.862340 5.128877 20 C 5.117095 4.062671 1.351056 3.806105 4.068683 21 C 2.869454 4.859101 3.272675 2.401441 3.208890 22 C 1.742936 4.996785 4.688719 2.912797 3.870837 23 C 1.715099 5.974756 7.074618 4.522551 5.441047 24 C 2.543793 6.103477 6.661272 4.951505 5.917023 25 C 3.990563 7.097464 7.702960 6.407595 7.375245 26 C 4.708875 8.058539 9.048193 7.373596 8.331918 27 C 6.083945 9.112483 10.084695 8.707700 9.671466 28 C 6.769447 9.318107 9.958155 9.179394 10.147338 29 C 6.299593 8.510691 8.758888 8.431546 9.386541 30 C 4.982652 7.372987 7.549930 7.046592 8.000631 31 C 8.200849 10.565224 11.211896 10.607802 11.575432 32 H 7.357627 6.845286 5.439159 4.589620 3.644753 33 H 7.422600 7.292289 2.747366 4.936503 4.594804 34 H 3.026726 2.593132 4.475467 2.434419 2.787905 35 H 6.189521 2.682104 4.492987 6.019789 6.367408 36 H 3.735866 5.601361 3.072195 3.328581 4.060265 37 H 2.447283 6.568862 8.109409 5.294502 6.158274 38 H 4.436490 8.158528 9.397653 7.228465 8.158790 39 H 6.782577 9.923949 11.104975 9.500520 10.454096 40 H 7.123270 8.923124 8.888339 9.048140 9.982959 41 H 4.915907 6.878558 6.613213 6.597478 7.520608 42 H 5.280938 6.500697 2.262605 3.352369 3.521169 43 H 4.705718 6.982302 3.837330 2.602944 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252804 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625572 6.152778 0.000000 10 N 15.692312 14.241988 13.681334 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821255 15.423179 12 C 1.321408 2.200126 1.341514 7.201600 14.609852 13 C 3.610147 2.432272 1.452610 4.906811 12.360011 14 C 4.482828 2.875962 2.439845 3.780509 11.382386 15 C 4.939937 3.754920 3.294225 3.592552 10.950858 16 C 5.566996 4.248845 4.218086 4.001604 11.076284 17 C 6.188372 5.228530 5.172232 4.759763 11.240883 18 C 6.480325 5.909380 5.551299 4.993175 11.045282 19 C 5.720201 5.397859 4.773869 4.965366 11.291277 20 C 4.790555 4.292757 3.550328 4.489891 11.404063 21 C 5.789276 4.341407 3.766944 2.407523 9.951612 22 C 7.091377 5.398178 5.049643 1.301142 8.877149 23 C 9.195591 7.255107 7.183478 2.306171 7.770789 24 C 9.307862 7.569486 7.258465 1.376668 6.866863 25 C 10.636318 8.983054 8.586948 2.458409 5.391224 26 C 11.812570 10.040201 9.744173 3.736383 4.832167 27 C 13.047320 11.342773 10.980893 4.875604 3.509408 28 C 13.224810 11.694978 11.193746 5.074081 2.595322 29 C 12.192998 10.809211 10.209112 4.227289 3.511380 30 C 10.865992 9.435921 8.869644 2.843751 4.834317 31 C 14.584239 13.101577 12.564401 6.476319 1.159582 32 H 2.149500 2.100322 3.130856 8.574501 16.177887 33 H 2.148646 3.228254 2.129893 7.348117 14.530754 34 H 5.852550 4.211120 4.460622 4.124718 11.207373 35 H 7.527431 6.992463 6.631732 5.388807 10.715924 36 H 6.043896 4.889514 4.045176 2.564760 9.716892 37 H 10.054820 8.032605 8.076625 3.348710 7.733642 38 H 11.852761 9.950856 9.786018 4.090291 5.633831 39 H 13.956589 12.179333 11.879770 5.838748 3.489606 40 H 12.511705 11.286176 10.589258 4.860617 3.493032 41 H 10.090116 8.811862 8.149822 2.474767 5.651826 42 H 3.932296 3.306860 2.067297 4.960684 12.152924 43 H 4.154914 2.790456 2.084615 5.115222 12.454149 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480418 2.538599 0.000000 14 C 4.060492 3.615598 1.517734 0.000000 15 C 4.680072 4.131125 2.687287 1.565047 0.000000 16 C 5.075388 5.052007 3.896611 2.591106 1.482717 17 C 5.831808 5.769946 4.997891 3.828726 2.454722 18 C 6.420078 5.923796 5.313466 4.369763 2.813791 19 C 5.880948 5.002151 4.510773 3.882125 2.425414 20 C 4.915464 3.924094 3.181874 2.683269 1.472572 21 C 5.488505 4.801295 2.599133 1.471724 1.581688 22 C 6.617465 6.182500 3.884518 2.622742 2.681128 23 C 8.507601 8.410281 6.087729 4.796097 4.887173 24 C 8.803024 8.386423 6.042512 4.837522 4.723846 25 C 10.203478 9.658060 7.322807 6.191119 5.953958 26 C 11.288789 10.873971 8.488808 7.335701 7.193060 27 C 12.581048 12.067131 9.696154 8.585983 8.361281 28 C 12.892430 12.178957 9.888086 8.853126 8.484806 29 C 11.961967 11.113198 8.913056 7.937714 7.470607 30 C 10.597486 9.809870 7.586685 6.568779 6.139921 31 C 14.289501 13.516053 11.248596 10.248157 9.840701 32 H 1.080144 3.134437 4.462590 4.877953 5.452569 33 H 3.148550 1.079562 2.878652 4.062498 4.430568 34 H 5.123557 5.452551 4.160394 2.760438 2.221624 35 H 7.487797 6.976946 6.342146 5.359613 3.797977 36 H 5.964513 4.904573 2.758849 2.181698 2.211475 37 H 9.279815 9.333728 7.032227 5.737961 5.863562 38 H 11.218087 10.984322 8.576786 7.390348 7.387649 39 H 13.432849 13.002709 10.603236 9.479049 9.310651 40 H 12.389232 11.395552 9.305750 8.417701 7.852795 41 H 9.921507 9.004406 6.888199 5.944422 5.410484 42 H 4.144098 2.666174 1.086697 2.175199 2.895942 43 H 3.901880 3.177166 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441979 2.733557 2.354442 1.332754 0.000000 21 C 2.640372 3.725789 4.038868 3.620603 2.644910 22 C 3.104063 4.127106 4.621810 4.560528 3.864019 23 C 4.749557 5.578026 6.285455 6.595023 6.128446 24 C 4.827624 5.531195 5.927164 6.117626 5.736730 25 C 6.067544 6.585331 6.785143 7.002175 6.782382 26 C 7.181471 7.699322 8.009324 8.322438 8.108982 27 C 8.371915 8.778151 8.951696 9.268413 9.156046 28 C 8.607276 8.896230 8.841051 9.080258 9.073084 29 C 7.711399 7.960729 7.756694 7.893834 7.915854 30 C 6.402114 6.755997 6.652863 6.765511 6.684010 31 C 9.965114 10.178153 10.037179 10.281027 10.346877 32 H 5.610192 6.297455 7.014707 6.626611 5.763064 33 H 5.521730 6.145556 6.050690 4.955842 3.930080 34 H 1.082012 2.111381 3.399328 3.844317 3.429383 35 H 3.304369 2.190442 1.088166 2.158679 3.326668 36 H 3.480046 4.378062 4.351429 3.677930 2.713036 37 H 5.576287 6.349189 7.144593 7.560267 7.137606 38 H 7.277470 7.885960 8.378662 8.743458 8.450256 39 H 9.256143 9.672101 9.917062 10.284006 10.163948 40 H 8.173677 8.321146 7.930498 7.993040 8.107845 41 H 5.810689 6.126955 5.869581 5.857332 5.793981 42 H 4.299666 5.241502 5.259022 4.250286 2.948868 43 H 4.684335 5.885551 6.293556 5.540445 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721725 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413121 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127034 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315472 7.332215 9.050940 9.467974 10.897939 33 H 5.015768 6.466244 8.799939 8.613846 9.790043 34 H 2.970571 3.095093 4.331103 4.712691 6.045202 35 H 4.853008 5.237632 6.648639 6.199333 6.863542 36 H 1.085218 2.126522 4.476677 3.905413 4.939796 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219782 6.866641 5.076040 4.654666 3.404962 40 H 6.946881 6.154673 5.889923 4.632301 3.404501 41 H 4.474335 3.737270 4.031203 2.675347 2.145878 42 H 2.759204 4.155284 6.490848 6.216836 7.364731 43 H 3.071439 4.103667 6.084774 6.131394 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924720 13.243891 13.624957 12.745104 11.370408 33 H 11.060658 12.184837 12.180484 11.044726 9.796938 34 H 7.015331 8.278855 8.687528 7.934729 6.606626 35 H 8.041255 8.861536 8.658070 7.583708 6.612717 36 H 6.244978 7.312059 7.310666 6.236728 4.949910 37 H 2.926046 4.256371 5.285695 5.303288 4.303275 38 H 1.084509 2.131883 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727370 9.769085 8.696821 7.431330 43 H 8.483114 9.704584 9.980995 9.093753 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035382 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076727 5.522942 6.069702 0.000000 35 H 9.764689 8.052913 7.048919 4.189957 0.000000 36 H 8.628131 6.888604 4.887036 3.979842 5.095557 37 H 6.626177 9.743988 9.777937 5.031113 7.448041 38 H 4.584320 11.783610 11.265981 6.951120 8.482756 39 H 2.673876 14.058045 13.157538 9.082801 9.814542 40 H 2.675495 13.214880 11.231995 8.519259 7.681317 41 H 4.599063 10.739672 8.923923 6.167851 5.861543 42 H 11.075958 5.193386 2.573585 4.777065 6.232668 43 H 11.342335 4.808177 3.534769 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585506 2.283904 0.000000 39 H 8.303463 4.712073 2.456257 0.000000 40 H 6.566179 6.320943 4.954723 4.299458 0.000000 41 H 4.166701 4.772111 4.293533 4.954556 2.478841 42 H 2.497743 7.499052 8.825664 10.684833 8.972527 43 H 3.210394 6.966716 8.492562 10.558868 9.547267 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177247 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916541863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575589816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000054 0.000041 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001017 -0.000000525 0.000000151 2 9 0.000000000 -0.000001664 0.000000099 3 9 -0.000000778 0.000000842 -0.000000286 4 8 0.000001356 0.000000510 -0.000001110 5 1 0.000000915 0.000000421 0.000000754 6 7 0.000000796 0.000001519 -0.000000167 7 7 0.000000205 0.000000834 0.000000147 8 7 0.000000728 0.000001353 0.000000165 9 7 -0.000000047 0.000000205 -0.000000001 10 7 -0.000000850 -0.000001069 0.000000285 11 6 0.000000622 0.000001223 0.000000425 12 6 -0.000000997 0.000001829 -0.000000730 13 6 0.000000480 0.000001409 -0.000000120 14 6 -0.000000533 -0.000000070 0.000000504 15 6 0.000000558 0.000000724 0.000000117 16 6 -0.000000041 -0.000000505 0.000000048 17 6 -0.000000742 -0.000001857 -0.000000163 18 6 -0.000000980 -0.000000168 0.000000050 19 6 -0.000001396 -0.000000453 -0.000000101 20 6 -0.000001752 -0.000000280 0.000000104 21 6 0.000000358 0.000000851 -0.000000656 22 6 0.000000480 0.000000190 0.000000246 23 6 0.000001222 -0.000000639 0.000000003 24 6 0.000000390 -0.000000466 0.000000173 25 6 0.000000242 -0.000000566 -0.000000120 26 6 0.000000664 -0.000000951 -0.000000119 27 6 0.000000237 -0.000001146 0.000000241 28 6 -0.000000321 -0.000000837 0.000000230 29 6 -0.000000627 -0.000000240 -0.000000144 30 6 -0.000000504 -0.000000451 -0.000000033 31 6 -0.000000708 -0.000000961 -0.000000418 32 1 0.000000968 0.000000883 0.000000240 33 1 -0.000000728 0.000001767 0.000000125 34 1 0.000000519 -0.000000736 0.000000022 35 1 -0.000001508 -0.000001641 -0.000000090 36 1 -0.000000491 0.000000612 0.000000112 37 1 0.000001535 -0.000000648 0.000000063 38 1 0.000001111 -0.000000653 0.000000107 39 1 0.000000696 -0.000001048 -0.000000020 40 1 -0.000001327 -0.000000607 -0.000000072 41 1 -0.000000887 -0.000000286 0.000000014 42 1 -0.000000369 0.000001491 -0.000000049 43 1 0.000000489 0.000001808 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000142 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -9.19D-11 DEPred=-3.56D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00105 0.00240 0.00516 0.00771 0.01198 Eigenvalues --- 0.01266 0.01452 0.01571 0.01624 0.01817 Eigenvalues --- 0.01851 0.01874 0.01960 0.02051 0.02100 Eigenvalues --- 0.02129 0.02152 0.02162 0.02176 0.02198 Eigenvalues --- 0.02209 0.02218 0.02251 0.02283 0.02355 Eigenvalues --- 0.02464 0.02505 0.02525 0.02605 0.02762 Eigenvalues --- 0.03171 0.03503 0.04517 0.05286 0.05490 Eigenvalues --- 0.05739 0.06015 0.06439 0.07156 0.07564 Eigenvalues --- 0.08059 0.08239 0.09242 0.09886 0.11577 Eigenvalues --- 0.13110 0.15043 0.15555 0.15873 0.15951 Eigenvalues --- 0.15997 0.16003 0.16010 0.16028 0.16138 Eigenvalues --- 0.16471 0.17192 0.18242 0.19650 0.20869 Eigenvalues --- 0.22002 0.22592 0.22846 0.22949 0.23764 Eigenvalues --- 0.23946 0.24299 0.24459 0.24879 0.24986 Eigenvalues --- 0.25135 0.25305 0.25977 0.27222 0.27852 Eigenvalues --- 0.28479 0.30028 0.30484 0.31553 0.32715 Eigenvalues --- 0.33311 0.33466 0.34333 0.34825 0.34998 Eigenvalues --- 0.35048 0.35202 0.35297 0.35394 0.35401 Eigenvalues --- 0.35442 0.35560 0.35631 0.35737 0.35875 Eigenvalues --- 0.36044 0.36350 0.36758 0.39527 0.41948 Eigenvalues --- 0.42537 0.43390 0.44482 0.45847 0.46359 Eigenvalues --- 0.46603 0.47625 0.48098 0.48530 0.49988 Eigenvalues --- 0.50430 0.51170 0.52212 0.52574 0.53684 Eigenvalues --- 0.54588 0.56731 0.57452 0.58348 0.60727 Eigenvalues --- 0.64571 0.67795 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.97580357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41045 0.58955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53509 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 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-0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.908233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678238 5.265760 7.283585 2 9 0 -1.111019 8.030013 3.892843 3 9 0 3.897589 9.709765 3.962289 4 8 0 3.114826 5.645531 4.846762 5 1 0 3.305218 5.419895 3.914577 6 7 0 5.271669 7.433090 0.934558 7 7 0 4.407493 6.016303 2.458055 8 7 0 4.979566 7.079153 3.073159 9 7 0 2.051294 7.512388 8.467069 10 7 0 -0.486850 9.388485 15.400543 11 6 0 4.606329 6.279150 1.178518 12 6 0 5.483534 7.910201 2.148476 13 6 0 4.950072 7.183749 4.521697 14 6 0 3.545556 6.938742 5.042105 15 6 0 2.435129 8.036275 4.933722 16 6 0 1.072696 7.564832 4.587357 17 6 0 0.123248 8.443643 4.216141 18 6 0 0.363712 9.863864 4.398395 19 6 0 1.651393 10.255466 4.347569 20 6 0 2.672419 9.404196 4.442852 21 6 0 3.087102 7.561453 6.294312 22 6 0 2.307786 6.889508 7.353874 23 6 0 1.028189 5.482481 8.855855 24 6 0 1.325816 6.727918 9.335115 25 6 0 0.937913 7.282064 10.646773 26 6 0 0.400837 6.469999 11.652974 27 6 0 0.030668 7.006968 12.875373 28 6 0 0.199808 8.375829 13.111718 29 6 0 0.742293 9.196087 12.116950 30 6 0 1.107105 8.648733 10.896912 31 6 0 -0.179980 8.936397 14.377764 32 1 0 4.258681 5.613563 0.402087 33 1 0 5.981549 8.834224 2.400701 34 1 0 0.846888 6.508620 4.651988 35 1 0 -0.458150 10.489149 4.741422 36 1 0 3.722822 8.338664 6.706018 37 1 0 0.461563 4.693786 9.328516 38 1 0 0.278776 5.404581 11.491278 39 1 0 -0.383106 6.371489 13.650026 40 1 0 0.873965 10.256042 12.302670 41 1 0 1.528106 9.277137 10.121273 42 1 0 5.324971 8.165694 4.797642 43 1 0 5.599282 6.415108 4.949489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188273 0.000000 3 F 5.975425 5.283232 0.000000 4 O 2.854141 4.945045 4.232376 0.000000 5 H 3.744468 5.129945 4.330839 0.977819 0.000000 6 N 7.610533 7.060203 4.029702 4.811723 4.098829 7 N 5.594452 6.047116 4.020496 2.741237 1.921502 8 N 5.649324 6.218620 2.980158 2.945878 2.502912 9 N 2.566543 5.584953 5.341377 4.209855 5.164885 10 N 9.357857 11.604405 12.253987 11.762826 12.730158 11 C 6.846350 6.566669 4.474462 4.010245 3.149162 12 C 6.916841 6.822411 3.007253 4.245027 3.750440 13 C 4.691653 6.152108 2.793101 2.416591 2.487031 14 C 3.363031 4.918879 2.994745 1.376983 1.906825 15 C 3.710862 3.695759 2.425498 2.487008 2.939584 16 C 3.594727 2.338237 3.601592 2.814481 3.168209 17 C 4.682536 1.341278 3.989130 4.144472 4.399878 18 C 5.585236 2.406953 3.564018 5.056085 5.351206 19 C 5.789480 3.576358 2.343422 4.862338 5.128876 20 C 5.117110 4.062670 1.351057 3.806105 4.068682 21 C 2.869454 4.859097 3.272684 2.401443 3.208892 22 C 1.742937 4.996771 4.688729 2.912800 3.870840 23 C 1.715099 5.974749 7.074629 4.522551 5.441049 24 C 2.543793 6.103437 6.661283 4.951508 5.917026 25 C 3.990563 7.097402 7.702969 6.407598 7.375247 26 C 4.708875 8.058473 9.048204 7.373602 8.331923 27 C 6.083945 9.112405 10.084704 8.707706 9.671471 28 C 6.769447 9.318021 9.958163 9.179398 10.147341 29 C 6.299594 8.510608 8.758896 8.431548 9.386541 30 C 4.982653 7.372915 7.549939 7.046594 8.000631 31 C 8.200849 10.565129 11.211904 10.607806 11.575434 32 H 7.357627 6.845311 5.439145 4.589615 3.644748 33 H 7.422599 7.292308 2.747365 4.936505 4.594803 34 H 3.026738 2.593132 4.475465 2.434420 2.787917 35 H 6.189551 2.682103 4.492988 6.019791 6.367413 36 H 3.735860 5.601361 3.072216 3.328582 4.060265 37 H 2.447283 6.568863 8.109421 5.294501 6.158275 38 H 4.436490 8.158471 9.397664 7.228474 8.158798 39 H 6.782577 9.923869 11.104985 9.500526 10.454101 40 H 7.123271 8.923036 8.888346 9.048140 9.982957 41 H 4.915908 6.878491 6.613222 6.597477 7.520606 42 H 5.280928 6.500695 2.262607 3.352369 3.521168 43 H 4.705698 6.982303 3.837329 2.602946 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625571 6.152783 0.000000 10 N 15.692318 14.241988 13.681343 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821256 15.423179 12 C 1.321408 2.200126 1.341515 7.201607 14.609863 13 C 3.610147 2.432271 1.452610 4.906819 12.360027 14 C 4.482833 2.875960 2.439847 3.780511 11.382389 15 C 4.939949 3.754921 3.294228 3.592538 10.950835 16 C 5.567017 4.248852 4.218094 4.001571 11.076231 17 C 6.188396 5.228537 5.172240 4.759725 11.240810 18 C 6.480345 5.909384 5.551304 4.993144 11.045213 19 C 5.720214 5.397856 4.773868 4.965348 11.291235 20 C 4.790563 4.292753 3.550326 4.489883 11.404044 21 C 5.789281 4.341404 3.766944 2.407525 9.951614 22 C 7.091382 5.398176 5.049644 1.301142 8.877149 23 C 9.195594 7.255102 7.183476 2.306171 7.770789 24 C 9.307867 7.569484 7.258468 1.376669 6.866862 25 C 10.636323 8.983053 8.586953 2.458409 5.391224 26 C 11.812577 10.040203 9.744181 3.736385 4.832166 27 C 13.047327 11.342775 10.980902 4.875605 3.509407 28 C 13.224816 11.694978 11.193754 5.074081 2.595322 29 C 12.193002 10.809208 10.209116 4.227288 3.511381 30 C 10.865996 9.435918 8.869648 2.843749 4.834318 31 C 14.584244 13.101577 12.564409 6.476318 1.159582 32 H 2.149500 2.100321 3.130856 8.574499 16.177880 33 H 2.148646 3.228254 2.129892 7.348127 14.530770 34 H 5.852573 4.211131 4.460632 4.124680 11.207316 35 H 7.527452 6.992467 6.631736 5.388771 10.715837 36 H 6.043900 4.889512 4.045174 2.564769 9.716905 37 H 10.054821 8.032599 8.076622 3.348709 7.733641 38 H 11.852770 9.950861 9.786029 4.090295 5.633829 39 H 13.956597 12.179336 11.879780 5.838750 3.489605 40 H 12.511708 11.286171 10.589262 4.860615 3.493034 41 H 10.090119 8.811857 8.149824 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960692 12.152943 43 H 4.154911 2.790457 2.084615 5.115233 12.454177 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060493 3.615603 1.517734 0.000000 15 C 4.680080 4.131133 2.687285 1.565048 0.000000 16 C 5.075404 5.052021 3.896612 2.591105 1.482718 17 C 5.831826 5.769963 4.997892 3.828726 2.454723 18 C 6.420092 5.923809 5.313466 4.369764 2.813793 19 C 5.880953 5.002157 4.510770 3.882125 2.425413 20 C 4.915465 3.924099 3.181871 2.683270 1.472572 21 C 5.488506 4.801298 2.599131 1.471724 1.581686 22 C 6.617466 6.182504 3.884518 2.622742 2.681125 23 C 8.507600 8.410283 6.087726 4.796094 4.887175 24 C 8.803024 8.386429 6.042516 4.837523 4.723837 25 C 10.203477 9.658068 7.322816 6.191120 5.953943 26 C 11.288791 10.873981 8.488821 7.335704 7.193046 27 C 12.581049 12.067141 9.696169 8.585987 8.361264 28 C 12.892429 12.178967 9.888099 8.853129 8.484785 29 C 11.961964 11.113206 8.913068 7.937715 7.470584 30 C 10.597484 9.809877 7.586694 6.568780 6.139901 31 C 14.289499 13.516062 11.248611 10.248159 9.840678 32 H 1.080144 3.134436 4.462589 4.877953 5.452577 33 H 3.148550 1.079562 2.878652 4.062503 4.430576 34 H 5.123577 5.452567 4.160396 2.760436 2.221624 35 H 7.487811 6.976958 6.342145 5.359614 3.797977 36 H 5.964514 4.904576 2.758845 2.181698 2.211476 37 H 9.279813 9.333729 7.032221 5.737957 5.863566 38 H 11.218092 10.984334 8.576800 7.390354 7.387640 39 H 13.432851 13.002721 10.603251 9.479054 9.310635 40 H 12.389228 11.395559 9.305760 8.417701 7.852771 41 H 9.921504 9.004411 6.888205 5.944421 5.410464 42 H 4.144098 2.666176 1.086697 2.175199 2.895938 43 H 3.901879 3.177164 1.093293 2.121453 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332754 0.000000 21 C 2.640367 3.725786 4.038868 3.620604 2.644914 22 C 3.104051 4.127095 4.621805 4.560527 3.864022 23 C 4.749552 5.578023 6.285460 6.595030 6.128453 24 C 4.827598 5.531164 5.927142 6.117615 5.736728 25 C 6.067507 6.585284 6.785103 7.002153 6.782373 26 C 7.181434 7.699273 8.009283 8.322415 8.108973 27 C 8.371872 8.778092 8.951645 9.268384 9.156034 28 C 8.607228 8.896165 8.840991 9.080223 9.073069 29 C 7.711351 7.960664 7.756633 7.893797 7.915837 30 C 6.402070 6.755941 6.652812 6.765481 6.683997 31 C 9.965062 10.178081 10.037112 10.280987 10.346859 32 H 5.610209 6.297473 7.014722 6.626616 5.763065 33 H 5.521744 6.145573 6.050705 4.955852 3.930088 34 H 1.082012 2.111381 3.399328 3.844314 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480045 4.378064 4.351435 3.677938 2.713047 37 H 5.576287 6.349194 7.144605 7.560279 7.137616 38 H 7.277439 7.885918 8.378629 8.743440 8.450252 39 H 9.256100 9.672042 9.917011 10.283977 10.163936 40 H 8.173626 8.321077 7.930431 7.992999 8.107825 41 H 5.810646 6.126901 5.869531 5.857302 5.793967 42 H 4.299663 5.241501 5.259019 4.250281 2.948864 43 H 4.684335 5.885551 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508900 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767930 2.485272 1.399636 31 C 8.826465 7.727468 6.624250 5.707286 4.231642 32 H 6.315473 7.332215 9.050937 9.467971 10.897935 33 H 5.015772 6.466249 8.799941 8.613853 9.790054 34 H 2.970563 3.095075 4.331089 4.712658 6.045159 35 H 4.853007 5.237626 6.648646 6.199307 6.863494 36 H 1.085218 2.126523 4.476677 3.905419 4.939805 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076038 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474334 3.737268 4.031205 2.675347 2.145878 42 H 2.759201 4.155284 6.490845 6.216841 7.364741 43 H 3.071434 4.103666 6.084767 6.131401 7.412086 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435739 2.455464 3.722321 32 H 11.924718 13.243887 13.624951 12.745097 11.370402 33 H 11.060671 12.184851 12.180498 11.044738 9.796948 34 H 7.015287 8.278806 8.687474 7.934676 6.606578 35 H 8.041205 8.861472 8.657995 7.583633 6.612655 36 H 6.244988 7.312070 7.310677 6.236740 4.949920 37 H 2.926042 4.256369 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147670 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146345 1.083397 42 H 8.609185 9.727386 9.769100 8.696834 7.431340 43 H 8.483134 9.704607 9.981019 9.093772 7.780782 31 32 33 34 35 31 C 0.000000 32 H 15.035375 0.000000 33 H 13.469406 4.163579 0.000000 34 H 10.076670 5.522963 6.069717 0.000000 35 H 9.764605 8.052929 7.048934 4.189956 0.000000 36 H 8.628142 6.888604 4.887041 3.979836 5.095562 37 H 6.626177 9.743984 9.777939 5.031105 7.448056 38 H 4.584319 11.783611 11.265995 6.951082 8.482715 39 H 2.673876 14.058042 13.157553 9.082752 9.814478 40 H 2.675495 13.214871 11.232007 8.519204 7.681233 41 H 4.599063 10.739664 8.923931 6.167805 5.861483 42 H 11.075974 5.193386 2.573587 4.777064 6.232663 43 H 11.342360 4.808176 3.534766 4.762615 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585515 2.283896 0.000000 39 H 8.303474 4.712070 2.456255 0.000000 40 H 6.566190 6.320946 4.954723 4.299459 0.000000 41 H 4.166711 4.772115 4.293533 4.954555 2.478841 42 H 2.497739 7.499047 8.825678 10.684850 8.972540 43 H 3.210384 6.966705 8.492582 10.558893 9.547287 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177258 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241889 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2922449927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2581497820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1227. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000000933 -0.000000278 -0.000000090 2 9 -0.000000481 -0.000001930 -0.000000065 3 9 -0.000001151 0.000000905 -0.000000010 4 8 0.000001117 0.000000456 -0.000000185 5 1 0.000000999 0.000000368 0.000000157 6 7 0.000000145 0.000001606 -0.000000415 7 7 0.000000838 0.000000997 0.000000145 8 7 0.000000167 0.000001339 -0.000000062 9 7 0.000000159 -0.000000154 0.000000217 10 7 -0.000000742 -0.000001137 -0.000000096 11 6 0.000000704 0.000001142 0.000000374 12 6 -0.000000411 0.000001291 0.000000063 13 6 0.000000141 0.000001333 -0.000000033 14 6 0.000000228 0.000000826 0.000000108 15 6 -0.000000410 -0.000000016 -0.000000205 16 6 -0.000000169 -0.000000397 0.000000055 17 6 0.000000029 -0.000001185 0.000000064 18 6 -0.000001392 -0.000001223 -0.000000134 19 6 -0.000001352 0.000000257 -0.000000175 20 6 -0.000000788 -0.000000285 0.000000171 21 6 -0.000000022 0.000000374 0.000000077 22 6 0.000000532 0.000000039 0.000000091 23 6 0.000001184 -0.000000251 -0.000000118 24 6 0.000000555 -0.000000246 0.000000121 25 6 0.000000163 -0.000000380 0.000000015 26 6 0.000000847 -0.000000681 -0.000000301 27 6 0.000000310 -0.000000887 0.000000164 28 6 -0.000000242 -0.000001048 -0.000000287 29 6 -0.000000693 -0.000000399 -0.000000036 30 6 -0.000000643 -0.000000891 -0.000000256 31 6 -0.000000876 -0.000000737 0.000000632 32 1 0.000001006 0.000000852 -0.000000004 33 1 -0.000000741 0.000001916 -0.000000012 34 1 0.000000554 -0.000000754 0.000000002 35 1 -0.000001468 -0.000001402 -0.000000064 36 1 -0.000000410 0.000000879 -0.000000028 37 1 0.000001397 -0.000000851 0.000000097 38 1 0.000001144 -0.000000884 0.000000061 39 1 0.000000681 -0.000001116 0.000000160 40 1 -0.000001327 -0.000000465 -0.000000010 41 1 -0.000000833 -0.000000204 -0.000000116 42 1 -0.000000398 0.000001581 -0.000000022 43 1 0.000000717 0.000001638 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000152 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 3.59D-11 DEPred=-2.91D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00010 0.00234 0.00632 0.01043 0.01176 Eigenvalues --- 0.01294 0.01546 0.01561 0.01646 0.01822 Eigenvalues --- 0.01868 0.01936 0.01982 0.02056 0.02102 Eigenvalues --- 0.02138 0.02159 0.02162 0.02193 0.02202 Eigenvalues --- 0.02215 0.02221 0.02247 0.02323 0.02403 Eigenvalues --- 0.02469 0.02517 0.02530 0.02627 0.02810 Eigenvalues --- 0.03345 0.03509 0.04879 0.05206 0.05501 Eigenvalues --- 0.05840 0.06214 0.06754 0.07391 0.08076 Eigenvalues --- 0.08208 0.09031 0.09321 0.10476 0.11985 Eigenvalues --- 0.13420 0.15565 0.15795 0.15871 0.15980 Eigenvalues --- 0.15999 0.16007 0.16028 0.16090 0.16258 Eigenvalues --- 0.16559 0.17461 0.18580 0.20219 0.21025 Eigenvalues --- 0.22016 0.22687 0.22909 0.23458 0.23898 Eigenvalues --- 0.24160 0.24520 0.24595 0.24870 0.25042 Eigenvalues --- 0.25276 0.25677 0.26084 0.27190 0.29081 Eigenvalues --- 0.29419 0.30347 0.31151 0.31670 0.32932 Eigenvalues --- 0.33303 0.33984 0.34362 0.34980 0.35018 Eigenvalues --- 0.35055 0.35295 0.35334 0.35401 0.35415 Eigenvalues --- 0.35436 0.35586 0.35648 0.35689 0.35834 Eigenvalues --- 0.36059 0.36446 0.36722 0.39687 0.41936 Eigenvalues --- 0.42539 0.44642 0.45793 0.45991 0.46657 Eigenvalues --- 0.47198 0.48162 0.48837 0.49310 0.49962 Eigenvalues --- 0.50690 0.51742 0.52612 0.52936 0.53952 Eigenvalues --- 0.55314 0.56751 0.57690 0.58757 0.61022 Eigenvalues --- 0.64614 0.69470 1.28429 Eigenvalue 1 is 9.60D-05 Eigenvector: D79 D75 D77 D80 D76 1 0.31072 0.30106 0.29344 0.29111 0.28145 D78 D88 D87 D86 D85 1 0.27383 -0.23803 -0.23572 -0.22573 -0.22343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.85198158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43860 0.56140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 -0.00000 -0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 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0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.245363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678194 5.265777 7.283568 2 9 0 -1.111023 8.029991 3.892814 3 9 0 3.897573 9.709770 3.962283 4 8 0 3.114829 5.645532 4.846766 5 1 0 3.305229 5.419891 3.914584 6 7 0 5.271691 7.433089 0.934570 7 7 0 4.407517 6.016299 2.458066 8 7 0 4.979575 7.079157 3.073170 9 7 0 2.051290 7.512391 8.467069 10 7 0 -0.486803 9.388474 15.400567 11 6 0 4.606359 6.279143 1.178530 12 6 0 5.483543 7.910206 2.148488 13 6 0 4.950070 7.183759 4.521708 14 6 0 3.545552 6.938747 5.042107 15 6 0 2.435119 8.036271 4.933709 16 6 0 1.072690 7.564821 4.587336 17 6 0 0.123240 8.443628 4.216119 18 6 0 0.363695 9.863850 4.398377 19 6 0 1.651374 10.255460 4.347558 20 6 0 2.672404 9.404195 4.442843 21 6 0 3.087086 7.561460 6.294308 22 6 0 2.307769 6.889514 7.353869 23 6 0 1.028152 5.482497 8.855841 24 6 0 1.325802 6.727925 9.335111 25 6 0 0.937911 7.282067 10.646774 26 6 0 0.400827 6.470002 11.652970 27 6 0 0.030670 7.006968 12.875376 28 6 0 0.199832 8.375824 13.111730 29 6 0 0.742325 9.196082 12.116967 30 6 0 1.107124 8.648732 10.896923 31 6 0 -0.179943 8.936388 14.377783 32 1 0 4.258724 5.613550 0.402098 33 1 0 5.981546 8.834235 2.400713 34 1 0 0.846890 6.508607 4.651960 35 1 0 -0.458171 10.489130 4.741404 36 1 0 3.722797 8.338677 6.706014 37 1 0 0.461514 4.693808 9.328497 38 1 0 0.278750 5.404587 11.491267 39 1 0 -0.383111 6.371489 13.650025 40 1 0 0.874014 10.256033 12.302695 41 1 0 1.528131 9.277135 10.121287 42 1 0 5.324961 8.165708 4.797651 43 1 0 5.599283 6.415123 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188240 0.000000 3 F 5.975420 5.283230 0.000000 4 O 2.854144 4.945048 4.232378 0.000000 5 H 3.744469 5.129950 4.330844 0.977819 0.000000 6 N 7.610535 7.060208 4.029705 4.811724 4.098831 7 N 5.594457 6.047127 4.020502 2.741240 1.921506 8 N 5.649329 6.218625 2.980163 2.945879 2.502914 9 N 2.566544 5.584975 5.341380 4.209854 5.164885 10 N 9.357858 11.604460 12.253992 11.762826 12.730160 11 C 6.846353 6.566679 4.474467 4.010247 3.149165 12 C 6.916844 6.822414 3.007255 4.245027 3.750442 13 C 4.691663 6.152111 2.793105 2.416591 2.487033 14 C 3.363035 4.918880 2.994747 1.376984 1.906826 15 C 3.710850 3.695758 2.425498 2.487006 2.939584 16 C 3.594706 2.338236 3.601591 2.814481 3.168209 17 C 4.682506 1.341278 3.989128 4.144474 4.399882 18 C 5.585204 2.406954 3.564017 5.056085 5.351210 19 C 5.789457 3.576359 2.343421 4.862339 5.128882 20 C 5.117096 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859096 3.272685 2.401442 3.208892 22 C 1.742937 4.996772 4.688729 2.912800 3.870840 23 C 1.715099 5.974733 7.074626 4.522553 5.441050 24 C 2.543793 6.103449 6.661283 4.951508 5.917026 25 C 3.990563 7.097429 7.702971 6.407598 7.375248 26 C 4.708875 8.058491 9.048205 7.373600 8.331922 27 C 6.083945 9.112434 10.084707 8.707705 9.671470 28 C 6.769448 9.318066 9.958167 9.179398 10.147342 29 C 6.299594 8.510662 8.758901 8.431548 9.386543 30 C 4.982653 7.372961 7.549943 7.046594 8.000633 31 C 8.200850 10.565181 11.211909 10.607806 11.575436 32 H 7.357629 6.845325 5.439151 4.589617 3.644751 33 H 7.422601 7.292306 2.747363 4.936503 4.594804 34 H 3.026723 2.593132 4.475463 2.434419 2.787913 35 H 6.189513 2.682104 4.492988 6.019789 6.367416 36 H 3.735865 5.601357 3.072214 3.328582 4.060266 37 H 2.447283 6.568839 8.109416 5.294504 6.158276 38 H 4.436490 8.158475 9.397664 7.228471 8.158795 39 H 6.782577 9.923893 11.104987 9.500525 10.454100 40 H 7.123271 8.923101 8.888352 9.048141 9.982960 41 H 4.915908 6.878545 6.613226 6.597478 7.520609 42 H 5.280936 6.500695 2.262610 3.352369 3.521169 43 H 4.705717 6.982307 3.837332 2.602947 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625572 6.152779 0.000000 10 N 15.692318 14.241989 13.681336 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423183 12 C 1.321408 2.200126 1.341515 7.201603 14.609856 13 C 3.610147 2.432271 1.452609 4.906811 12.360013 14 C 4.482832 2.875962 2.439846 3.780510 11.382388 15 C 4.939947 3.754923 3.294227 3.592549 10.950853 16 C 5.567015 4.248856 4.218094 4.001591 11.076267 17 C 6.188401 5.228547 5.172244 4.759743 11.240852 18 C 6.480354 5.909395 5.551310 4.993154 11.045248 19 C 5.720224 5.397869 4.773875 4.965353 11.291256 20 C 4.790567 4.292760 3.550330 4.489889 11.404059 21 C 5.789281 4.341407 3.766944 2.407524 9.951613 22 C 7.091382 5.398178 5.049643 1.301142 8.877149 23 C 9.195595 7.255107 7.183478 2.306171 7.770790 24 C 9.307867 7.569486 7.258466 1.376669 6.866863 25 C 10.636323 8.983054 8.586950 2.458409 5.391225 26 C 11.812577 10.040203 9.744177 3.736385 4.832167 27 C 13.047326 11.342775 10.980898 4.875605 3.509408 28 C 13.224815 11.694979 11.193748 5.074081 2.595322 29 C 12.193002 10.809210 10.209110 4.227288 3.511381 30 C 10.865996 9.435920 8.869642 2.843749 4.834318 31 C 14.584245 13.101578 12.564403 6.476319 1.159582 32 H 2.149500 2.100322 3.130855 8.574504 16.177890 33 H 2.148646 3.228254 2.129892 7.348120 14.530758 34 H 5.852566 4.211129 4.460628 4.124708 11.207359 35 H 7.527462 6.992479 6.631742 5.388780 10.715877 36 H 6.043900 4.889513 4.045175 2.564762 9.716895 37 H 10.054823 8.032605 8.076626 3.348709 7.733642 38 H 11.852769 9.950860 9.786026 4.090294 5.633831 39 H 13.956596 12.179336 11.879776 5.838750 3.489606 40 H 12.511709 11.286173 10.589255 4.860615 3.493034 41 H 10.090119 8.811859 8.149817 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960683 12.152925 43 H 4.154911 2.790456 2.084614 5.115222 12.454152 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615601 1.517734 0.000000 15 C 4.680080 4.131130 2.687284 1.565046 0.000000 16 C 5.075405 5.052018 3.896612 2.591106 1.482718 17 C 5.831835 5.769964 4.997894 3.828726 2.454723 18 C 6.420104 5.923814 5.313467 4.369763 2.813792 19 C 5.880967 5.002163 4.510772 3.882125 2.425413 20 C 4.915472 3.924101 3.181873 2.683270 1.472572 21 C 5.488507 4.801297 2.599131 1.471724 1.581687 22 C 6.617468 6.182503 3.884517 2.622742 2.681127 23 C 8.507603 8.410283 6.087729 4.796096 4.887171 24 C 8.803026 8.386426 6.042512 4.837522 4.723843 25 C 10.203480 9.658063 7.322808 6.191119 5.953954 26 C 11.288792 10.873977 8.488814 7.335703 7.193054 27 C 12.581051 12.067136 9.696160 8.585986 8.361274 28 C 12.892433 12.178961 9.888087 8.853127 8.484801 29 C 11.961969 11.113199 8.913053 7.937713 7.470603 30 C 10.597488 9.809871 7.586682 6.568778 6.139918 31 C 14.289504 13.516056 11.248598 10.248158 9.840696 32 H 1.080144 3.134436 4.462589 4.877954 5.452578 33 H 3.148550 1.079562 2.878651 4.062500 4.430571 34 H 5.123571 5.452560 4.160395 2.760437 2.221624 35 H 7.487825 6.976964 6.342145 5.359612 3.797976 36 H 5.964515 4.904575 2.758845 2.181699 2.211476 37 H 9.279816 9.333730 7.032227 5.737960 5.863560 38 H 11.218092 10.984330 8.576796 7.390353 7.387642 39 H 13.432853 13.002716 10.603244 9.479052 9.310644 40 H 12.389233 11.395551 9.305744 8.417699 7.852793 41 H 9.921509 9.004404 6.888190 5.944419 5.410483 42 H 4.144098 2.666175 1.086697 2.175199 2.895937 43 H 3.901878 3.177164 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725785 4.038863 3.620599 2.644912 22 C 3.104056 4.127095 4.621799 4.560521 3.864020 23 C 4.749547 5.578009 6.285439 6.595013 6.128445 24 C 4.827611 5.531172 5.927142 6.117613 5.736728 25 C 6.067529 6.585304 6.785115 7.002158 6.782378 26 C 7.181450 7.699286 8.009288 8.322416 8.108976 27 C 8.371894 8.778114 8.951658 9.268390 9.156040 28 C 8.607259 8.896199 8.841018 9.080238 9.073080 29 C 7.711388 7.960707 7.756668 7.893819 7.915851 30 C 6.402104 6.755977 6.652841 6.765498 6.684009 31 C 9.965096 10.178121 10.037144 10.281006 10.346872 32 H 5.610213 6.297486 7.014738 6.626632 5.763073 33 H 5.521739 6.145570 6.050705 4.955853 3.930085 34 H 1.082012 2.111381 3.399329 3.844316 3.429382 35 H 3.304369 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378059 4.351426 3.677929 2.713042 37 H 5.576277 6.349172 7.144577 7.560258 7.137604 38 H 7.277446 7.885920 8.378623 8.743434 8.450250 39 H 9.256119 9.672059 9.917020 10.283981 10.163940 40 H 8.173669 8.321129 7.930477 7.993028 8.107843 41 H 5.810685 6.126945 5.869569 5.857325 5.793982 42 H 4.299663 5.241500 5.259018 4.250281 2.948864 43 H 4.684337 5.885553 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413121 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727469 6.624251 5.707286 4.231643 32 H 6.315475 7.332218 9.050941 9.467977 10.897942 33 H 5.015769 6.466245 8.799940 8.613848 9.790046 34 H 2.970569 3.095088 4.331094 4.712680 6.045189 35 H 4.853000 5.237617 6.648618 6.199304 6.863504 36 H 1.085218 2.126522 4.476677 3.905415 4.939798 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288659 4.841486 2.741011 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154672 5.889924 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675347 2.145878 42 H 2.759200 4.155282 6.490847 6.216835 7.364732 43 H 3.071435 4.103665 6.084774 6.131396 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924723 13.243893 13.624959 12.745107 11.370411 33 H 11.060664 12.184843 12.180487 11.044726 9.796937 34 H 7.015312 8.278837 8.687514 7.934720 6.606618 35 H 8.041207 8.861485 8.658025 7.583673 6.612687 36 H 6.244983 7.312064 7.310668 6.236728 4.949909 37 H 2.926043 4.256370 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727376 9.769085 8.696816 7.431324 43 H 8.483124 9.704593 9.980998 9.093748 7.780762 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076712 5.522958 6.069708 0.000000 35 H 9.764642 8.052946 7.048934 4.189957 0.000000 36 H 8.628133 6.888606 4.887038 3.979841 5.095550 37 H 6.626178 9.743989 9.777939 5.031104 7.448020 38 H 4.584320 11.783613 11.265990 6.951098 8.482705 39 H 2.673876 14.058047 13.157546 9.082779 9.814486 40 H 2.675496 13.214883 11.231992 8.519253 7.681288 41 H 4.599064 10.739675 8.923919 6.167849 5.861525 42 H 11.075958 5.193386 2.573586 4.777063 6.232661 43 H 11.342338 4.808174 3.534766 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585514 2.283897 0.000000 39 H 8.303470 4.712071 2.456256 0.000000 40 H 6.566176 6.320946 4.954723 4.299458 0.000000 41 H 4.166695 4.772114 4.293533 4.954555 2.478841 42 H 2.497738 7.499051 8.825674 10.684842 8.972518 43 H 3.210386 6.966717 8.492578 10.558881 9.547258 41 42 43 41 H 0.000000 42 H 6.632668 0.000000 43 H 7.177234 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918507140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577555096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000018 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001170 -0.000000345 0.000000133 2 9 -0.000000130 -0.000001719 0.000000040 3 9 -0.000001074 0.000000785 -0.000000046 4 8 0.000001132 0.000000360 -0.000000217 5 1 0.000001036 0.000000569 0.000000273 6 7 0.000000182 0.000001457 -0.000000009 7 7 0.000000655 0.000001001 0.000000047 8 7 0.000000268 0.000001331 -0.000000036 9 7 0.000000023 0.000000070 0.000000037 10 7 -0.000000836 -0.000001100 0.000000055 11 6 0.000000631 0.000001068 0.000000111 12 6 -0.000000348 0.000001665 -0.000000196 13 6 0.000000377 0.000001362 -0.000000079 14 6 0.000000149 0.000000268 0.000000049 15 6 -0.000000049 0.000000490 0.000000160 16 6 0.000000087 -0.000000682 0.000000058 17 6 -0.000000730 -0.000001299 -0.000000115 18 6 -0.000001210 -0.000000778 0.000000006 19 6 -0.000001166 -0.000000501 -0.000000095 20 6 -0.000001205 0.000000183 -0.000000151 21 6 0.000000110 0.000000544 -0.000000287 22 6 0.000000274 0.000000137 0.000000048 23 6 0.000001139 -0.000000579 0.000000111 24 6 0.000000396 -0.000000435 0.000000020 25 6 0.000000225 -0.000000551 -0.000000018 26 6 0.000000576 -0.000000823 0.000000057 27 6 0.000000355 -0.000001092 0.000000067 28 6 -0.000000333 -0.000000826 0.000000028 29 6 -0.000000752 -0.000000451 -0.000000148 30 6 -0.000000469 -0.000000367 0.000000032 31 6 -0.000000673 -0.000000956 -0.000000117 32 1 0.000000949 0.000000882 0.000000104 33 1 -0.000000713 0.000001797 -0.000000022 34 1 0.000000505 -0.000000723 0.000000055 35 1 -0.000001549 -0.000001456 -0.000000084 36 1 -0.000000391 0.000000740 0.000000003 37 1 0.000001568 -0.000000740 0.000000071 38 1 0.000001170 -0.000000753 0.000000122 39 1 0.000000721 -0.000001090 0.000000041 40 1 -0.000001352 -0.000000524 -0.000000080 41 1 -0.000000902 -0.000000243 -0.000000012 42 1 -0.000000338 0.000001553 -0.000000041 43 1 0.000000524 0.000001770 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 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 0.000000234 RMS 0.000000061 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -5.59D-11 DEPred=-4.25D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00018 0.00176 0.00440 0.00809 0.01194 Eigenvalues --- 0.01291 0.01459 0.01544 0.01625 0.01819 Eigenvalues --- 0.01865 0.01906 0.01964 0.02040 0.02101 Eigenvalues --- 0.02133 0.02155 0.02162 0.02182 0.02196 Eigenvalues --- 0.02210 0.02220 0.02241 0.02272 0.02366 Eigenvalues --- 0.02461 0.02517 0.02521 0.02612 0.02828 Eigenvalues --- 0.03200 0.03554 0.04630 0.05267 0.05418 Eigenvalues --- 0.05540 0.05965 0.06434 0.07204 0.07595 Eigenvalues --- 0.08141 0.08444 0.09269 0.10077 0.11895 Eigenvalues --- 0.13045 0.14889 0.15597 0.15860 0.15993 Eigenvalues --- 0.15997 0.16006 0.16016 0.16030 0.16133 Eigenvalues --- 0.16538 0.17283 0.18210 0.20013 0.20747 Eigenvalues --- 0.21978 0.22630 0.22798 0.22894 0.23818 Eigenvalues --- 0.23970 0.24283 0.24418 0.24906 0.24986 Eigenvalues --- 0.25139 0.25183 0.25958 0.26905 0.27491 Eigenvalues --- 0.28908 0.30101 0.30434 0.31712 0.32733 Eigenvalues --- 0.33279 0.33324 0.34390 0.34770 0.35007 Eigenvalues --- 0.35018 0.35254 0.35303 0.35399 0.35408 Eigenvalues --- 0.35448 0.35591 0.35632 0.35737 0.35886 Eigenvalues --- 0.36034 0.36405 0.36676 0.39872 0.41852 Eigenvalues --- 0.42537 0.43327 0.44013 0.45849 0.46613 Eigenvalues --- 0.46719 0.47697 0.48226 0.48699 0.50183 Eigenvalues --- 0.50451 0.51255 0.52360 0.52534 0.53687 Eigenvalues --- 0.54356 0.56693 0.57549 0.58447 0.60807 Eigenvalues --- 0.64389 0.67381 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.43391203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81220 0.18780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.848199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678186 5.265778 7.283570 2 9 0 -1.111010 8.030000 3.892770 3 9 0 3.897594 9.709771 3.962313 4 8 0 3.114820 5.645533 4.846769 5 1 0 3.305219 5.419893 3.914586 6 7 0 5.271683 7.433093 0.934576 7 7 0 4.407508 6.016300 2.458069 8 7 0 4.979573 7.079153 3.073175 9 7 0 2.051283 7.512391 8.467071 10 7 0 -0.486792 9.388468 15.400576 11 6 0 4.606348 6.279149 1.178533 12 6 0 5.483541 7.910204 2.148496 13 6 0 4.950068 7.183751 4.521714 14 6 0 3.545548 6.938746 5.042111 15 6 0 2.435119 8.036276 4.933711 16 6 0 1.072692 7.564829 4.587326 17 6 0 0.123250 8.443636 4.216089 18 6 0 0.363706 9.863858 4.398341 19 6 0 1.651388 10.255466 4.347539 20 6 0 2.672413 9.404197 4.442845 21 6 0 3.087080 7.561460 6.294310 22 6 0 2.307760 6.889515 7.353870 23 6 0 1.028147 5.482497 8.855845 24 6 0 1.325797 6.727925 9.335114 25 6 0 0.937909 7.282066 10.646778 26 6 0 0.400853 6.469995 11.652985 27 6 0 0.030700 7.006959 12.875392 28 6 0 0.199836 8.375820 13.111737 29 6 0 0.742301 9.196084 12.116964 30 6 0 1.107098 8.648735 10.896918 31 6 0 -0.179935 8.936383 14.377792 32 1 0 4.258708 5.613560 0.402099 33 1 0 5.981550 8.834229 2.400723 34 1 0 0.846886 6.508616 4.651956 35 1 0 -0.458163 10.489142 4.741350 36 1 0 3.722793 8.338676 6.706018 37 1 0 0.461510 4.693807 9.328501 38 1 0 0.278798 5.404577 11.491289 39 1 0 -0.383058 6.371476 13.650050 40 1 0 0.873969 10.256039 12.302685 41 1 0 1.528084 9.277143 10.121274 42 1 0 5.324966 8.165695 4.797660 43 1 0 5.599275 6.415108 4.949511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188262 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854143 4.945042 4.232378 0.000000 5 H 3.744468 5.129933 4.330847 0.977819 0.000000 6 N 7.610532 7.060169 4.029711 4.811723 4.098831 7 N 5.594457 6.047099 4.020509 2.741241 1.921506 8 N 5.649328 6.218605 2.980167 2.945879 2.502914 9 N 2.566543 5.585001 5.341366 4.209852 5.164883 10 N 9.357857 11.604511 12.253977 11.762824 12.730157 11 C 6.846351 6.566639 4.474475 4.010247 3.149166 12 C 6.916842 6.822386 3.007258 4.245026 3.750441 13 C 4.691661 6.152103 2.793100 2.416590 2.487032 14 C 3.363034 4.918878 2.994742 1.376984 1.906825 15 C 3.710854 3.695758 2.425497 2.487007 2.939582 16 C 3.594717 2.338236 3.601595 2.814479 3.168201 17 C 4.682525 1.341278 3.989132 4.144470 4.399869 18 C 5.585225 2.406953 3.564018 5.056083 5.351199 19 C 5.789471 3.576360 2.343421 4.862339 5.128875 20 C 5.117100 4.062671 1.351057 3.806105 4.068683 21 C 2.869454 4.859103 3.272673 2.401441 3.208891 22 C 1.742936 4.996790 4.688718 2.912798 3.870838 23 C 1.715099 5.974770 7.074618 4.522551 5.441048 24 C 2.543793 6.103485 6.661271 4.951506 5.917024 25 C 3.990563 7.097471 7.702958 6.407596 7.375246 26 C 4.708875 8.058553 9.048192 7.373597 8.331919 27 C 6.083945 9.112497 10.084693 8.707701 9.671468 28 C 6.769447 9.318115 9.958153 9.179396 10.147339 29 C 6.299593 8.510691 8.758886 8.431547 9.386541 30 C 4.982652 7.372986 7.549928 7.046593 8.000632 31 C 8.200849 10.565231 11.211894 10.607803 11.575433 32 H 7.357628 6.845278 5.439160 4.589618 3.644751 33 H 7.422599 7.292283 2.747364 4.936503 4.594803 34 H 3.026731 2.593131 4.475468 2.434418 2.787908 35 H 6.189540 2.682103 4.492988 6.019790 6.367406 36 H 3.735864 5.601365 3.072194 3.328581 4.060265 37 H 2.447283 6.568879 8.109410 5.294503 6.158275 38 H 4.436491 8.158548 9.397652 7.228466 8.158792 39 H 6.782577 9.923967 11.104974 9.500521 10.454097 40 H 7.123270 8.923119 8.888336 9.048141 9.982959 41 H 4.915907 6.878550 6.613211 6.597479 7.520609 42 H 5.280935 6.500695 2.262602 3.352369 3.521169 43 H 4.705712 6.982299 3.837327 2.602944 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625571 6.152779 0.000000 10 N 15.692313 14.241987 13.681334 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821255 15.423179 12 C 1.321408 2.200126 1.341515 7.201600 14.609852 13 C 3.610147 2.432271 1.452610 4.906812 12.360011 14 C 4.482830 2.875962 2.439846 3.780509 11.382386 15 C 4.939940 3.754921 3.294226 3.592550 10.950856 16 C 5.566997 4.248844 4.218086 4.001601 11.076282 17 C 6.188368 5.228524 5.172228 4.759766 11.240890 18 C 6.480318 5.909373 5.551294 4.993182 11.045294 19 C 5.720196 5.397854 4.773864 4.965371 11.291285 20 C 4.790554 4.292755 3.550326 4.489891 11.404065 21 C 5.789276 4.341406 3.766943 2.407524 9.951613 22 C 7.091378 5.398177 5.049643 1.301142 8.877149 23 C 9.195592 7.255106 7.183477 2.306171 7.770790 24 C 9.307863 7.569485 7.258465 1.376669 6.866863 25 C 10.636319 8.983053 8.586948 2.458409 5.391224 26 C 11.812571 10.040200 9.744172 3.736383 4.832167 27 C 13.047320 11.342772 10.980893 4.875604 3.509408 28 C 13.224811 11.694978 11.193746 5.074080 2.595322 29 C 12.192999 10.809210 10.209112 4.227289 3.511381 30 C 10.865993 9.435921 8.869645 2.843751 4.834318 31 C 14.584240 13.101577 12.564401 6.476319 1.159582 32 H 2.149500 2.100322 3.130855 8.574500 16.177887 33 H 2.148646 3.228254 2.129893 7.348117 14.530754 34 H 5.852555 4.211122 4.460623 4.124710 11.207367 35 H 7.527423 6.992457 6.631727 5.388818 10.715942 36 H 6.043896 4.889513 4.045174 2.564761 9.716893 37 H 10.054821 8.032604 8.076624 3.348709 7.733642 38 H 11.852762 9.950855 9.786017 4.090291 5.633831 39 H 13.956590 12.179332 11.879768 5.838748 3.489606 40 H 12.511707 11.286175 10.589260 4.860617 3.493033 41 H 10.090118 8.811862 8.149824 2.474768 5.651827 42 H 3.932297 3.306859 2.067297 4.960684 12.152923 43 H 4.154913 2.790455 2.084615 5.115223 12.454150 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060492 3.615599 1.517734 0.000000 15 C 4.680074 4.131126 2.687287 1.565048 0.000000 16 C 5.075388 5.052006 3.896610 2.591105 1.482717 17 C 5.831803 5.769941 4.997889 3.828725 2.454722 18 C 6.420071 5.923789 5.313465 4.369764 2.813792 19 C 5.880943 5.002144 4.510772 3.882126 2.425415 20 C 4.915462 3.924092 3.181873 2.683270 1.472572 21 C 5.488504 4.801294 2.599132 1.471724 1.581687 22 C 6.617465 6.182500 3.884517 2.622742 2.681128 23 C 8.507602 8.410281 6.087727 4.796096 4.887176 24 C 8.803024 8.386424 6.042511 4.837522 4.723846 25 C 10.203478 9.658060 7.322807 6.191118 5.953957 26 C 11.288789 10.873970 8.488807 7.335700 7.193060 27 C 12.581048 12.067130 9.696153 8.585983 8.361281 28 C 12.892430 12.178957 9.888086 8.853126 8.484804 29 C 11.961966 11.113199 8.913058 7.937715 7.470603 30 C 10.597486 9.809871 7.586688 6.568780 6.139917 31 C 14.289500 13.516052 11.248596 10.248157 9.840699 32 H 1.080144 3.134436 4.462589 4.877953 5.452571 33 H 3.148550 1.079562 2.878652 4.062498 4.430568 34 H 5.123561 5.452553 4.160393 2.760437 2.221623 35 H 7.487789 6.976938 6.342146 5.359616 3.797978 36 H 5.964512 4.904572 2.758848 2.181698 2.211475 37 H 9.279815 9.333728 7.032224 5.737960 5.863566 38 H 11.218088 10.984321 8.576783 7.390347 7.387651 39 H 13.432849 13.002708 10.603233 9.479048 9.310652 40 H 12.389231 11.395554 9.305753 8.417702 7.852790 41 H 9.921507 9.004408 6.888204 5.944423 5.410479 42 H 4.144098 2.666175 1.086697 2.175199 2.895942 43 H 3.901879 3.177166 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640372 3.725792 4.038873 3.620607 2.644911 22 C 3.104063 4.127111 4.621819 4.560534 3.864021 23 C 4.749562 5.578039 6.285471 6.595034 6.128451 24 C 4.827625 5.531202 5.927176 6.117635 5.736733 25 C 6.067543 6.585338 6.785155 7.002183 6.782384 26 C 7.181474 7.699334 8.009341 8.322449 8.108985 27 C 8.371917 8.778162 8.951712 9.268424 9.156049 28 C 8.607274 8.896236 8.841062 9.080266 9.073086 29 C 7.711394 7.960730 7.756699 7.893838 7.915853 30 C 6.402108 6.755997 6.652868 6.765515 6.684010 31 C 9.965112 10.178159 10.037190 10.281035 10.346879 32 H 5.610193 6.297449 7.014700 6.626605 5.763063 33 H 5.521729 6.145551 6.050684 4.955836 3.930078 34 H 1.082012 2.111381 3.399328 3.844317 3.429383 35 H 3.304368 2.190442 1.088166 2.158679 3.326668 36 H 3.480046 4.378067 4.351438 3.677937 2.713039 37 H 5.576293 6.349204 7.144611 7.560280 7.137612 38 H 7.277476 7.885975 8.378681 8.743471 8.450261 39 H 9.256147 9.672115 9.917081 10.284019 10.163952 40 H 8.173669 8.321142 7.930499 7.993042 8.107842 41 H 5.810678 6.126949 5.869580 5.857332 5.793979 42 H 4.299665 5.241501 5.259022 4.250286 2.948867 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315471 7.332215 9.050940 9.467974 10.897938 33 H 5.015767 6.466244 8.799938 8.613845 9.790043 34 H 2.970568 3.095089 4.331103 4.712687 6.045196 35 H 4.853015 5.237643 6.648660 6.199350 6.863559 36 H 1.085218 2.126522 4.476676 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288654 4.841484 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946882 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759203 4.155283 6.490846 6.216835 7.364731 43 H 3.071438 4.103666 6.084769 6.131393 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924720 13.243891 13.624956 12.745103 11.370407 33 H 11.060657 12.184835 12.180484 11.044727 9.796939 34 H 7.015329 8.278852 8.687521 7.934718 6.606615 35 H 8.041278 8.861559 8.658087 7.583719 6.612727 36 H 6.244977 7.312058 7.310667 6.236731 4.949913 37 H 2.926046 4.256372 5.285695 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727368 9.769084 8.696823 7.431332 43 H 8.483111 9.704582 9.980996 9.093756 7.780771 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076720 5.522946 6.069703 0.000000 35 H 9.764706 8.052904 7.048913 4.189956 0.000000 36 H 8.628131 6.888603 4.887036 3.979840 5.095568 37 H 6.626178 9.743988 9.777936 5.031115 7.448064 38 H 4.584320 11.783611 11.265979 6.951122 8.482782 39 H 2.673877 14.058045 13.157535 9.082800 9.814568 40 H 2.675495 13.214878 11.231997 8.519246 7.681321 41 H 4.599063 10.739670 8.923925 6.167837 5.861545 42 H 11.075957 5.193386 2.573586 4.777064 6.232669 43 H 11.342335 4.808175 3.534770 4.762613 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283906 0.000000 39 H 8.303461 4.712075 2.456256 0.000000 40 H 6.566183 6.320942 4.954723 4.299459 0.000000 41 H 4.166707 4.772110 4.293533 4.954556 2.478841 42 H 2.497742 7.499049 8.825659 10.684829 8.972531 43 H 3.210391 6.966711 8.492556 10.558863 9.547273 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914091524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573139545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2491 1746. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001076 -0.000000386 0.000000069 2 9 -0.000000173 -0.000001739 0.000000087 3 9 -0.000000869 0.000000891 -0.000000328 4 8 0.000001213 0.000000578 -0.000000591 5 1 0.000000999 0.000000409 0.000000403 6 7 0.000000451 0.000001504 -0.000000093 7 7 0.000000497 0.000000899 -0.000000011 8 7 0.000000467 0.000001492 0.000000193 9 7 0.000000002 0.000000003 -0.000000086 10 7 -0.000000854 -0.000001076 0.000000142 11 6 0.000000558 0.000001026 0.000000276 12 6 -0.000000600 0.000001639 -0.000000370 13 6 0.000000298 0.000001361 -0.000000085 14 6 -0.000000203 0.000000384 0.000000274 15 6 0.000000182 0.000000151 -0.000000040 16 6 -0.000000156 -0.000000390 -0.000000045 17 6 -0.000000399 -0.000001574 -0.000000011 18 6 -0.000001130 -0.000000672 0.000000099 19 6 -0.000001568 -0.000000081 -0.000000168 20 6 -0.000001302 -0.000000269 0.000000193 21 6 0.000000116 0.000000594 -0.000000312 22 6 0.000000525 0.000000214 0.000000228 23 6 0.000001190 -0.000000519 -0.000000057 24 6 0.000000466 -0.000000317 0.000000158 25 6 0.000000191 -0.000000492 -0.000000033 26 6 0.000000696 -0.000000796 -0.000000105 27 6 0.000000218 -0.000000681 0.000000222 28 6 -0.000000343 -0.000000880 0.000000129 29 6 -0.000000721 -0.000000523 0.000000135 30 6 -0.000000550 -0.000000567 -0.000000053 31 6 -0.000000623 -0.000001077 -0.000000411 32 1 0.000000982 0.000000860 0.000000092 33 1 -0.000000729 0.000001844 0.000000063 34 1 0.000000546 -0.000000748 0.000000023 35 1 -0.000001447 -0.000001550 -0.000000072 36 1 -0.000000405 0.000000739 0.000000065 37 1 0.000001450 -0.000000782 0.000000142 38 1 0.000001100 -0.000000821 0.000000040 39 1 0.000000639 -0.000001068 -0.000000012 40 1 -0.000001270 -0.000000586 -0.000000056 41 1 -0.000000766 -0.000000257 -0.000000038 42 1 -0.000000364 0.000001556 -0.000000017 43 1 0.000000609 0.000001709 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000728 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 0.000000122 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= 4.87D-11 DEPred=-5.85D-12 R=-8.32D+00 Trust test=-8.32D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00050 0.00199 0.00317 0.00653 0.01144 Eigenvalues --- 0.01270 0.01348 0.01557 0.01621 0.01819 Eigenvalues --- 0.01865 0.01892 0.01963 0.02051 0.02091 Eigenvalues --- 0.02101 0.02145 0.02163 0.02173 0.02199 Eigenvalues --- 0.02210 0.02219 0.02248 0.02288 0.02356 Eigenvalues --- 0.02476 0.02495 0.02525 0.02599 0.02780 Eigenvalues --- 0.03233 0.03521 0.04800 0.05064 0.05463 Eigenvalues --- 0.05755 0.06033 0.06461 0.07193 0.07528 Eigenvalues --- 0.07917 0.08431 0.09197 0.09727 0.11633 Eigenvalues --- 0.13053 0.14932 0.15486 0.15882 0.15908 Eigenvalues --- 0.15997 0.16005 0.16009 0.16031 0.16124 Eigenvalues --- 0.16492 0.17226 0.18298 0.19127 0.20809 Eigenvalues --- 0.22014 0.22415 0.22744 0.22907 0.23842 Eigenvalues --- 0.23900 0.24340 0.24451 0.24870 0.24991 Eigenvalues --- 0.25170 0.25320 0.25968 0.26560 0.27921 Eigenvalues --- 0.28621 0.30122 0.30595 0.31424 0.32759 Eigenvalues --- 0.33234 0.33748 0.34091 0.34864 0.34993 Eigenvalues --- 0.35014 0.35119 0.35287 0.35341 0.35404 Eigenvalues --- 0.35406 0.35454 0.35628 0.35655 0.35827 Eigenvalues --- 0.36053 0.36130 0.36622 0.39397 0.41828 Eigenvalues --- 0.42535 0.43537 0.44346 0.45824 0.45867 Eigenvalues --- 0.46631 0.47624 0.47960 0.48396 0.49872 Eigenvalues --- 0.50407 0.51304 0.52187 0.52555 0.53753 Eigenvalues --- 0.54413 0.56662 0.57753 0.58561 0.61033 Eigenvalues --- 0.64479 0.67844 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.30250041D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01532 0.98468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 0.00000 2.74504 R13 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0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.011796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678264 5.265755 7.283594 2 9 0 -1.111016 8.030045 3.892842 3 9 0 3.897601 9.709764 3.962281 4 8 0 3.114812 5.645538 4.846758 5 1 0 3.305210 5.419901 3.914575 6 7 0 5.271663 7.433068 0.934553 7 7 0 4.407492 6.016288 2.458059 8 7 0 4.979565 7.079143 3.073156 9 7 0 2.051287 7.512395 8.467067 10 7 0 -0.486868 9.388471 15.400543 11 6 0 4.606326 6.279128 1.178520 12 6 0 5.483528 7.910188 2.148467 13 6 0 4.950068 7.183747 4.521694 14 6 0 3.545551 6.938746 5.042104 15 6 0 2.435131 8.036290 4.933728 16 6 0 1.072694 7.564855 4.587365 17 6 0 0.123251 8.443669 4.216142 18 6 0 0.363723 9.863890 4.398388 19 6 0 1.651408 10.255478 4.347562 20 6 0 2.672429 9.404206 4.442850 21 6 0 3.087103 7.561460 6.294311 22 6 0 2.307786 6.889513 7.353874 23 6 0 1.028212 5.482472 8.855864 24 6 0 1.325821 6.727916 9.335117 25 6 0 0.937912 7.282061 10.646774 26 6 0 0.400856 6.469989 11.652981 27 6 0 0.030685 7.006956 12.875380 28 6 0 0.199799 8.375823 13.111717 29 6 0 0.742262 9.196088 12.116943 30 6 0 1.107080 8.648735 10.896906 31 6 0 -0.179993 8.936388 14.377762 32 1 0 4.258677 5.613534 0.402095 33 1 0 5.981544 8.834211 2.400686 34 1 0 0.846879 6.508645 4.652003 35 1 0 -0.458134 10.489182 4.741412 36 1 0 3.722832 8.338661 6.706020 37 1 0 0.461600 4.693772 9.328529 38 1 0 0.278816 5.404569 11.491292 39 1 0 -0.383071 6.371472 13.650038 40 1 0 0.873912 10.256046 12.302657 41 1 0 1.528063 9.277144 10.121263 42 1 0 5.324971 8.165692 4.797635 43 1 0 5.599273 6.415106 4.949493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188313 0.000000 3 F 5.975432 5.283230 0.000000 4 O 2.854133 4.945044 4.232374 0.000000 5 H 3.744463 5.129949 4.330835 0.977819 0.000000 6 N 7.610525 7.060202 4.029706 4.811717 4.098819 7 N 5.594442 6.047128 4.020502 2.741234 1.921495 8 N 5.649315 6.218624 2.980160 2.945877 2.502906 9 N 2.566543 5.584949 5.341386 4.209854 5.164885 10 N 9.357854 11.604398 12.254004 11.762823 12.730155 11 C 6.846342 6.566678 4.474470 4.010239 3.149154 12 C 6.916834 6.822406 3.007251 4.245024 3.750432 13 C 4.691640 6.152107 2.793097 2.416592 2.487028 14 C 3.363025 4.918877 2.994745 1.376982 1.906823 15 C 3.710874 3.695760 2.425498 2.487011 2.939592 16 C 3.594750 2.338237 3.601592 2.814482 3.168217 17 C 4.682570 1.341277 3.989130 4.144472 4.399883 18 C 5.585274 2.406953 3.564020 5.056088 5.351212 19 C 5.789503 3.576354 2.343422 4.862334 5.128874 20 C 5.117126 4.062670 1.351057 3.806104 4.068683 21 C 2.869454 4.859098 3.272687 2.401444 3.208893 22 C 1.742937 4.996776 4.688734 2.912799 3.870839 23 C 1.715099 5.974782 7.074641 4.522545 5.441045 24 C 2.543792 6.103448 6.661294 4.951505 5.917023 25 C 3.990562 7.097407 7.702983 6.407595 7.375245 26 C 4.708874 8.058492 9.048217 7.373598 8.331920 27 C 6.083943 9.112419 10.084718 8.707701 9.671468 28 C 6.769446 9.318018 9.958178 9.179395 10.147338 29 C 6.299593 8.510589 8.758912 8.431547 9.386540 30 C 4.982653 7.372899 7.549955 7.046593 8.000631 31 C 8.200846 10.565122 11.211919 10.607802 11.575431 32 H 7.357616 6.845323 5.439154 4.589606 3.644737 33 H 7.422593 7.292299 2.747361 4.936502 4.594795 34 H 3.026756 2.593133 4.475464 2.434421 2.787930 35 H 6.189594 2.682103 4.492991 6.019794 6.367419 36 H 3.735854 5.601366 3.072226 3.328581 4.060263 37 H 2.447283 6.568907 8.109433 5.294494 6.158269 38 H 4.436490 8.158505 9.397675 7.228469 8.158794 39 H 6.782575 9.923892 11.104998 9.500521 10.454097 40 H 7.123270 8.923004 8.888363 9.048140 9.982957 41 H 4.915910 6.878461 6.613239 6.597479 7.520609 42 H 5.280919 6.500691 2.262601 3.352371 3.521165 43 H 4.705673 6.982301 3.837323 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252804 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192428 6.625573 6.152788 0.000000 10 N 15.692327 14.241989 13.681350 7.618069 0.000000 11 C 1.354168 1.321302 2.090210 7.821258 15.423182 12 C 1.321407 2.200126 1.341515 7.201613 14.609875 13 C 3.610148 2.432271 1.452610 4.906822 12.360033 14 C 4.482833 2.875963 2.439849 3.780512 11.382390 15 C 4.939959 3.754937 3.294237 3.592532 10.950830 16 C 5.567023 4.248869 4.218102 4.001560 11.076219 17 C 6.188399 5.228552 5.172246 4.759722 11.240806 18 C 6.480350 5.909399 5.551311 4.993150 11.045222 19 C 5.720217 5.397866 4.773871 4.965353 11.291249 20 C 4.790569 4.292765 3.550331 4.489888 11.404054 21 C 5.789283 4.341407 3.766946 2.407527 9.951617 22 C 7.091383 5.398176 5.049645 1.301142 8.877147 23 C 9.195590 7.255095 7.183471 2.306173 7.770786 24 C 9.307867 7.569481 7.258469 1.376670 6.866861 25 C 10.636326 8.983052 8.586956 2.458410 5.391222 26 C 11.812577 10.040198 9.744180 3.736386 4.832164 27 C 13.047328 11.342771 10.980903 4.875605 3.509405 28 C 13.224822 11.694978 11.193759 5.074080 2.595321 29 C 12.193013 10.809213 10.209127 4.227288 3.511381 30 C 10.866006 9.435923 8.869658 2.843750 4.834317 31 C 14.584251 13.101577 12.564414 6.476317 1.159583 32 H 2.149501 2.100320 3.130855 8.574498 16.177879 33 H 2.148645 3.228253 2.129892 7.348136 14.530789 34 H 5.852581 4.211149 4.460641 4.124661 11.207292 35 H 7.527456 6.992482 6.631743 5.388781 10.715850 36 H 6.043907 4.889514 4.045178 2.564774 9.716913 37 H 10.054815 8.032589 8.076615 3.348710 7.733637 38 H 11.852766 9.950852 9.786023 4.090295 5.633826 39 H 13.956596 12.179329 11.879777 5.838749 3.489602 40 H 12.511723 11.286180 10.589277 4.860616 3.493036 41 H 10.090134 8.811867 8.149840 2.474766 5.651826 42 H 3.932299 3.306859 2.067298 4.960700 12.152955 43 H 4.154914 2.790455 2.084616 5.115230 12.454174 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480418 2.538603 0.000000 14 C 4.060495 3.615604 1.517735 0.000000 15 C 4.680095 4.131138 2.687286 1.565049 0.000000 16 C 5.075418 5.052023 3.896612 2.591104 1.482718 17 C 5.831838 5.769961 4.997892 3.828726 2.454725 18 C 6.420105 5.923808 5.313467 4.369768 2.813795 19 C 5.880963 5.002155 4.510766 3.882123 2.425409 20 C 4.915477 3.924100 3.181869 2.683271 1.472572 21 C 5.488509 4.801301 2.599130 1.471724 1.581682 22 C 6.617466 6.182506 3.884517 2.622741 2.681123 23 C 8.507594 8.410280 6.087718 4.796091 4.887183 24 C 8.803022 8.386432 6.042515 4.837521 4.723838 25 C 10.203478 9.658074 7.322817 6.191120 5.953942 26 C 11.288788 10.873983 8.488818 7.335703 7.193048 27 C 12.581047 12.067145 9.696167 8.585986 8.361264 28 C 12.892432 12.178976 9.888103 8.853130 8.484781 29 C 11.961970 11.113220 8.913077 7.937718 7.470577 30 C 10.597490 9.809890 7.586704 6.568783 6.139895 31 C 14.289502 13.516072 11.248615 10.248159 9.840672 32 H 1.080144 3.134436 4.462588 4.877952 5.452592 33 H 3.148549 1.079561 2.878654 4.062504 4.430578 34 H 5.123592 5.452571 4.160397 2.760434 2.221624 35 H 7.487824 6.976957 6.342146 5.359618 3.797980 36 H 5.964519 4.904582 2.758842 2.181698 2.211475 37 H 9.279804 9.333723 7.032211 5.737953 5.863577 38 H 11.218086 10.984331 8.576791 7.390350 7.387645 39 H 13.432846 13.002722 10.603246 9.479050 9.310636 40 H 12.389238 11.395578 9.305775 8.417705 7.852760 41 H 9.921514 9.004429 6.888221 5.944428 5.410454 42 H 4.144100 2.666179 1.086697 2.175201 2.895936 43 H 3.901880 3.177170 1.093292 2.121450 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762584 2.373855 1.346869 0.000000 20 C 2.441977 2.733558 2.354445 1.332752 0.000000 21 C 2.640364 3.725788 4.038875 3.620606 2.644916 22 C 3.104048 4.127100 4.621818 4.560534 3.864028 23 C 4.749566 5.578052 6.285496 6.595055 6.128470 24 C 4.827597 5.531175 5.927163 6.117631 5.736738 25 C 6.067502 6.585289 6.785121 7.002168 6.782384 26 C 7.181437 7.699289 8.009311 8.322437 8.108987 27 C 8.371871 8.778105 8.951669 9.268404 9.156047 28 C 8.607218 8.896163 8.841002 9.080236 9.073078 29 C 7.711333 7.960651 7.756632 7.893803 7.915843 30 C 6.402054 6.755930 6.652813 6.765488 6.684003 31 C 9.965049 10.178077 10.037120 10.280999 10.346866 32 H 5.610225 6.297488 7.014738 6.626629 5.763078 33 H 5.521743 6.145567 6.050700 4.955846 3.930085 34 H 1.082012 2.111381 3.399328 3.844309 3.429381 35 H 3.304369 2.190443 1.088165 2.158681 3.326671 36 H 3.480045 4.378071 4.351449 3.677949 2.713056 37 H 5.576307 6.349229 7.144648 7.560308 7.137635 38 H 7.277450 7.885945 8.378666 8.743466 8.450267 39 H 9.256104 9.672061 9.917042 10.284000 10.163950 40 H 8.173601 8.321054 7.930419 7.992999 8.107827 41 H 5.810622 6.126878 5.869519 5.857301 5.793971 42 H 4.299661 5.241498 5.259017 4.250276 2.948859 43 H 4.684334 5.885549 6.293554 5.540435 4.214003 21 22 23 24 25 21 C 0.000000 22 C 1.476997 0.000000 23 C 3.888801 2.423437 0.000000 24 C 3.611566 2.217136 1.367255 0.000000 25 C 4.862202 3.588013 2.540479 1.475802 0.000000 26 C 6.092829 4.721726 3.031935 2.508900 1.400122 27 C 7.277337 5.973777 4.413119 3.780040 2.421865 28 C 7.448270 6.309158 5.212488 4.271560 2.795902 29 C 6.486395 5.518874 4.950489 3.764434 2.421399 30 C 5.127040 4.133961 3.767930 2.485273 1.399637 31 C 8.826466 7.727466 6.624247 5.707284 4.231640 32 H 6.315474 7.332212 9.050928 9.467966 10.897931 33 H 5.015776 6.466253 8.799942 8.613860 9.790064 34 H 2.970555 3.095064 4.331092 4.712645 6.045142 35 H 4.853015 5.237641 6.648690 6.199334 6.863517 36 H 1.085218 2.126523 4.476675 3.905421 4.939810 37 H 4.931874 3.482664 1.080051 2.210128 2.943448 38 H 6.288661 4.841487 2.741011 2.737983 2.161618 39 H 8.219786 6.866641 5.076037 4.654665 3.404962 40 H 6.946886 6.154672 5.889924 4.632301 3.404501 41 H 4.474342 3.737270 4.031206 2.675349 2.145879 42 H 2.759202 4.155286 6.490842 6.216844 7.364749 43 H 3.071427 4.103657 6.084747 6.131390 7.412079 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408430 1.399375 0.000000 29 C 2.786293 2.423606 1.398813 0.000000 30 C 2.411915 2.787189 2.408947 1.386065 0.000000 31 C 3.720878 2.454434 1.435738 2.455463 3.722319 32 H 11.924711 13.243881 13.624949 12.745098 11.370403 33 H 11.060678 12.184860 12.180513 11.044758 9.796967 34 H 7.015278 8.278793 8.687452 7.934647 6.606551 35 H 8.041241 8.861505 8.658012 7.583633 6.612658 36 H 6.244989 7.312072 7.310684 6.236752 4.949933 37 H 2.926041 4.256367 5.285693 5.303289 4.303277 38 H 1.084508 2.131880 3.385317 3.870637 3.400578 39 H 2.147669 1.084033 2.155678 3.405174 3.871203 40 H 3.870411 3.405235 2.155051 1.084128 2.148010 41 H 3.390704 3.870537 3.394036 2.146344 1.083396 42 H 8.609187 9.727390 9.769110 8.696851 7.431356 43 H 8.483119 9.704594 9.981014 9.093776 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035372 0.000000 33 H 13.469422 4.163579 0.000000 34 H 10.076646 5.522980 6.069717 0.000000 35 H 9.764618 8.052945 7.048928 4.189955 0.000000 36 H 8.628149 6.888607 4.887049 3.979831 5.095577 37 H 6.626174 9.743972 9.777936 5.031114 7.448109 38 H 4.584317 11.783601 11.265996 6.951083 8.482762 39 H 2.673877 14.058033 13.157558 9.082743 9.814519 40 H 2.675495 13.214875 11.232033 8.519170 7.681219 41 H 4.599060 10.739670 8.923956 6.167771 5.861468 42 H 11.075985 5.193386 2.573591 4.777062 6.232662 43 H 11.342356 4.808174 3.534772 4.762615 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549632 0.000000 38 H 6.585512 2.283897 0.000000 39 H 8.303473 4.712068 2.456254 0.000000 40 H 6.566206 6.320944 4.954723 4.299460 0.000000 41 H 4.166731 4.772114 4.293534 4.954555 2.478839 42 H 2.497740 7.499041 8.825674 10.684850 8.972562 43 H 3.210371 6.966681 8.492560 10.558875 9.547297 41 42 43 41 H 0.000000 42 H 6.632711 0.000000 43 H 7.177271 1.778441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241886 0.0642011 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913846537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572894766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000027 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1227 348. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000000606 -0.000000400 -0.000000239 2 9 -0.000000913 -0.000002277 -0.000000038 3 9 -0.000001503 0.000001051 -0.000000142 4 8 0.000001169 0.000000634 -0.000000278 5 1 0.000000924 0.000000065 -0.000000010 6 7 0.000000169 0.000001789 -0.000001149 7 7 0.000001016 0.000001249 0.000000053 8 7 -0.000000253 0.000001276 -0.000000049 9 7 -0.000000286 -0.000000318 0.000000221 10 7 -0.000000715 -0.000001108 -0.000000419 11 6 0.000000402 0.000000975 0.000001110 12 6 -0.000000145 0.000000613 0.000000993 13 6 -0.000000199 0.000001187 -0.000000026 14 6 0.000000546 0.000001958 -0.000000043 15 6 -0.000000929 -0.000000922 -0.000000903 16 6 -0.000000551 0.000000115 0.000000030 17 6 0.000000582 -0.000000827 0.000000220 18 6 -0.000001161 -0.000002282 -0.000000152 19 6 -0.000001417 0.000001661 -0.000000508 20 6 -0.000000225 -0.000000603 0.000000573 21 6 -0.000000138 -0.000000172 0.000000905 22 6 0.000001099 -0.000000224 0.000000255 23 6 0.000001888 0.000000427 -0.000000565 24 6 0.000000584 0.000000001 0.000000241 25 6 0.000000144 0.000000127 0.000000179 26 6 0.000001388 -0.000000233 -0.000000966 27 6 0.000000259 0.000000425 0.000000500 28 6 -0.000000172 -0.000001474 -0.000000793 29 6 -0.000000974 -0.000000728 0.000000787 30 6 -0.000000909 -0.000002132 -0.000000748 31 6 -0.000001065 -0.000000730 0.000001440 32 1 0.000000994 0.000000781 -0.000000429 33 1 -0.000000702 0.000002338 0.000000028 34 1 0.000000533 -0.000001141 -0.000000020 35 1 -0.000001440 -0.000001199 0.000000080 36 1 -0.000000267 0.000001299 -0.000000053 37 1 0.000001155 -0.000001182 0.000000255 38 1 0.000001128 -0.000001325 -0.000000120 39 1 0.000000545 -0.000001143 0.000000324 40 1 -0.000001319 -0.000000383 0.000000079 41 1 -0.000000560 -0.000000093 -0.000000459 42 1 -0.000000517 0.000001710 0.000000052 43 1 0.000001229 0.000001215 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001188 RMS 0.000000317 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 33 35 37 39 40 42 43 44 45 46 47 49 50 51 52 54 55 57 58 59 60 61 62 63 64 65 67 69 DE= 1.16D-10 DEPred=-2.01D-11 R=-5.74D+00 Trust test=-5.74D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00061 0.00351 0.00695 0.00883 0.01205 Eigenvalues --- 0.01344 0.01546 0.01623 0.01676 0.01826 Eigenvalues --- 0.01873 0.01913 0.01970 0.02042 0.02101 Eigenvalues --- 0.02134 0.02153 0.02164 0.02199 0.02207 Eigenvalues --- 0.02212 0.02221 0.02281 0.02338 0.02367 Eigenvalues --- 0.02483 0.02506 0.02572 0.02625 0.02852 Eigenvalues --- 0.03384 0.04583 0.04733 0.05369 0.05616 Eigenvalues --- 0.05735 0.05954 0.06394 0.06876 0.07408 Eigenvalues --- 0.08203 0.08716 0.09265 0.10183 0.11605 Eigenvalues --- 0.13190 0.15016 0.15604 0.15820 0.15995 Eigenvalues --- 0.16003 0.16010 0.16018 0.16059 0.16201 Eigenvalues --- 0.16666 0.17371 0.18440 0.20498 0.20942 Eigenvalues --- 0.21321 0.22198 0.22619 0.23032 0.23627 Eigenvalues --- 0.24012 0.24383 0.24537 0.24877 0.24927 Eigenvalues --- 0.25058 0.25345 0.25601 0.26020 0.26765 Eigenvalues --- 0.28514 0.30098 0.30280 0.31384 0.32170 Eigenvalues --- 0.33006 0.33232 0.34379 0.34770 0.35026 Eigenvalues --- 0.35097 0.35246 0.35314 0.35401 0.35407 Eigenvalues --- 0.35439 0.35593 0.35641 0.35813 0.35900 Eigenvalues --- 0.36059 0.36335 0.36551 0.40713 0.42439 Eigenvalues --- 0.42614 0.42916 0.43938 0.45863 0.46596 Eigenvalues --- 0.46840 0.47631 0.48221 0.49317 0.50063 Eigenvalues --- 0.51071 0.51251 0.52476 0.52586 0.54016 Eigenvalues --- 0.54365 0.56339 0.57364 0.58549 0.60467 Eigenvalues --- 0.64375 0.67186 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.06121552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05851 -0.05851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74504 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78116 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 -0.00000 0.00001 0.00001 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 -0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 -0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 -0.00000 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D91 0.00906 0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 -0.00000 0.00001 0.00001 3.13375 D94 -0.00704 -0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.061787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678243 5.265753 7.283585 2 9 0 -1.111024 8.030014 3.892862 3 9 0 3.897585 9.709769 3.962297 4 8 0 3.114824 5.645530 4.846753 5 1 0 3.305225 5.419888 3.914572 6 7 0 5.271665 7.433092 0.934554 7 7 0 4.407517 6.016290 2.458056 8 7 0 4.979567 7.079155 3.073156 9 7 0 2.051291 7.512387 8.467064 10 7 0 -0.486839 9.388489 15.400544 11 6 0 4.606349 6.279137 1.178520 12 6 0 5.483515 7.910211 2.148472 13 6 0 4.950069 7.183752 4.521694 14 6 0 3.545555 6.938740 5.042102 15 6 0 2.435128 8.036276 4.933724 16 6 0 1.072693 7.564835 4.587366 17 6 0 0.123245 8.443645 4.216153 18 6 0 0.363710 9.863867 4.398404 19 6 0 1.651391 10.255473 4.347577 20 6 0 2.672415 9.404199 4.442860 21 6 0 3.087106 7.561447 6.294311 22 6 0 2.307789 6.889503 7.353873 23 6 0 1.028192 5.482477 8.855853 24 6 0 1.325814 6.727916 9.335111 25 6 0 0.937908 7.282064 10.646768 26 6 0 0.400822 6.470003 11.652966 27 6 0 0.030655 7.006973 12.875366 28 6 0 0.199809 8.375832 13.111714 29 6 0 0.742304 9.196086 12.116949 30 6 0 1.107113 8.648730 10.896910 31 6 0 -0.179975 8.936400 14.377762 32 1 0 4.258719 5.613539 0.402089 33 1 0 5.981508 8.834246 2.400696 34 1 0 0.846886 6.508622 4.651997 35 1 0 -0.458152 10.489151 4.741429 36 1 0 3.722829 8.338655 6.706018 37 1 0 0.461568 4.693782 9.328515 38 1 0 0.278751 5.404586 11.491268 39 1 0 -0.383127 6.371497 13.650017 40 1 0 0.873987 10.256039 12.302673 41 1 0 1.528122 9.277131 10.121273 42 1 0 5.324962 8.165699 4.797639 43 1 0 5.599285 6.415114 4.949485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188271 0.000000 3 F 5.975426 5.283234 0.000000 4 O 2.854145 4.945044 4.232377 0.000000 5 H 3.744473 5.129960 4.330848 0.977818 0.000000 6 N 7.610534 7.060214 4.029712 4.811719 4.098827 7 N 5.594459 6.047152 4.020518 2.741239 1.921505 8 N 5.649325 6.218629 2.980166 2.945877 2.502911 9 N 2.566544 5.584935 5.341369 4.209859 5.164890 10 N 9.357860 11.604387 12.253974 11.762832 12.730164 11 C 6.846355 6.566702 4.474483 4.010242 3.149162 12 C 6.916838 6.822404 3.007249 4.245021 3.750436 13 C 4.691653 6.152109 2.793101 2.416592 2.487031 14 C 3.363031 4.918877 2.994747 1.376982 1.906827 15 C 3.710865 3.695758 2.425496 2.487010 2.939596 16 C 3.594727 2.338236 3.601593 2.814482 3.168225 17 C 4.682537 1.341278 3.989130 4.144472 4.399893 18 C 5.585241 2.406954 3.564016 5.056086 5.351220 19 C 5.789488 3.576362 2.343420 4.862343 5.128892 20 C 5.117111 4.062670 1.351057 3.806106 4.068693 21 C 2.869454 4.859095 3.272683 2.401444 3.208895 22 C 1.742937 4.996764 4.688725 2.912804 3.870844 23 C 1.715098 5.974736 7.074624 4.522555 5.441052 24 C 2.543794 6.103418 6.661275 4.951513 5.917031 25 C 3.990564 7.097379 7.702959 6.407603 7.375252 26 C 4.708876 8.058444 9.048194 7.373608 8.331928 27 C 6.083947 9.112378 10.084694 8.707712 9.671477 28 C 6.769450 9.318000 9.958151 9.179403 10.147346 29 C 6.299596 8.510591 8.758882 8.431551 9.386545 30 C 4.982654 7.372898 7.549927 7.046596 8.000635 31 C 8.200852 10.565109 11.211892 10.607811 11.575441 32 H 7.357635 6.845362 5.439173 4.589614 3.644748 33 H 7.422589 7.292281 2.747339 4.936495 4.594796 34 H 3.026736 2.593131 4.475466 2.434420 2.787933 35 H 6.189558 2.682100 4.492987 6.019794 6.367427 36 H 3.735859 5.601361 3.072213 3.328582 4.060266 37 H 2.447282 6.568852 8.109417 5.294505 6.158278 38 H 4.436491 8.158439 9.397657 7.228481 8.158805 39 H 6.782578 9.923839 11.104975 9.500534 10.454108 40 H 7.123273 8.923025 8.888330 9.048142 9.982960 41 H 4.915909 6.878481 6.613207 6.597477 7.520608 42 H 5.280926 6.500688 2.262599 3.352369 3.521168 43 H 4.705701 6.982306 3.837327 2.602952 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252807 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192424 6.625578 6.152783 0.000000 10 N 15.692316 14.241996 13.681341 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821261 15.423184 12 C 1.321408 2.200126 1.341514 7.201600 14.609854 13 C 3.610148 2.432269 1.452609 4.906818 12.360025 14 C 4.482833 2.875967 2.439847 3.780511 11.382389 15 C 4.939953 3.754943 3.294232 3.592532 10.950830 16 C 5.567024 4.248883 4.218101 4.001558 11.076221 17 C 6.188404 5.228570 5.172247 4.759711 11.240797 18 C 6.480350 5.909414 5.551309 4.993134 11.045203 19 C 5.720222 5.397888 4.773876 4.965342 11.291225 20 C 4.790571 4.292779 3.550333 4.489874 11.404033 21 C 5.789281 4.341411 3.766942 2.407525 9.951614 22 C 7.091383 5.398183 5.049644 1.301142 8.877150 23 C 9.195593 7.255108 7.183476 2.306170 7.770793 24 C 9.307866 7.569491 7.258468 1.376669 6.866864 25 C 10.636322 8.983060 8.586953 2.458409 5.391226 26 C 11.812578 10.040210 9.744183 3.736386 4.832168 27 C 13.047327 11.342783 10.980904 4.875606 3.509407 28 C 13.224814 11.694985 11.193753 5.074081 2.595323 29 C 12.192999 10.809214 10.209113 4.227286 3.511382 30 C 10.865993 9.435924 8.869644 2.843747 4.834319 31 C 14.584243 13.101585 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130854 8.574508 16.177892 33 H 2.148647 3.228253 2.129891 7.348111 14.530751 34 H 5.852580 4.211159 4.460639 4.124666 11.207306 35 H 7.527456 6.992497 6.631742 5.388765 10.715830 36 H 6.043900 4.889515 4.045171 2.564770 9.716905 37 H 10.054821 8.032605 8.076622 3.348709 7.733646 38 H 11.852773 9.950870 9.786033 4.090297 5.633830 39 H 13.956598 12.179344 11.879783 5.838751 3.489605 40 H 12.511703 11.286177 10.589256 4.860613 3.493035 41 H 10.090114 8.811861 8.149817 2.474759 5.651829 42 H 3.932299 3.306859 2.067297 4.960688 12.152935 43 H 4.154911 2.790447 2.084613 5.115236 12.454176 11 12 13 14 15 11 C 0.000000 12 C 2.090605 0.000000 13 C 3.480415 2.538600 0.000000 14 C 4.060496 3.615598 1.517735 0.000000 15 C 4.680097 4.131124 2.687284 1.565050 0.000000 16 C 5.075429 5.052014 3.896612 2.591105 1.482717 17 C 5.831856 5.769953 4.997892 3.828725 2.454722 18 C 6.420119 5.923797 5.313465 4.369766 2.813792 19 C 5.880982 5.002148 4.510772 3.882131 2.425416 20 C 4.915488 3.924092 3.181872 2.683273 1.472571 21 C 5.488510 4.801292 2.599127 1.471723 1.581687 22 C 6.617471 6.182499 3.884517 2.622742 2.681124 23 C 8.507604 8.410277 6.087725 4.796093 4.887172 24 C 8.803028 8.386423 6.042516 4.837523 4.723832 25 C 10.203482 9.658061 7.322816 6.191120 5.953937 26 C 11.288796 10.873977 8.488824 7.335705 7.193039 27 C 12.581055 12.067136 9.696170 8.585988 8.361257 28 C 12.892434 12.178959 9.888098 8.853129 8.484779 29 C 11.961968 11.113195 8.913062 7.937713 7.470578 30 C 10.597487 9.809866 7.586689 6.568778 6.139895 31 C 14.289505 13.516055 11.248609 10.248159 9.840673 32 H 1.080144 3.134435 4.462586 4.877958 5.452601 33 H 3.148549 1.079562 2.878650 4.062492 4.430553 34 H 5.123600 5.452561 4.160396 2.760434 2.221624 35 H 7.487838 6.976946 6.342146 5.359617 3.797979 36 H 5.964517 4.904570 2.758838 2.181698 2.211477 37 H 9.279816 9.333723 7.032220 5.737956 5.863565 38 H 11.218098 10.984333 8.576806 7.390357 7.387634 39 H 13.432857 13.002718 10.603255 9.479056 9.310628 40 H 12.389231 11.395545 9.305752 8.417697 7.852764 41 H 9.921506 9.004397 6.888196 5.944416 5.410456 42 H 4.144098 2.666177 1.086697 2.175198 2.895930 43 H 3.901870 3.177167 1.093294 2.121455 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441977 2.733556 2.354440 1.332755 0.000000 21 C 2.640366 3.725787 4.038872 3.620611 2.644915 22 C 3.104045 4.127091 4.621805 4.560530 3.864020 23 C 4.749544 5.578015 6.285456 6.595030 6.128448 24 C 4.827586 5.531151 5.927133 6.117610 5.736719 25 C 6.067493 6.585267 6.785091 7.002144 6.782363 26 C 7.181418 7.699253 8.009267 8.322404 8.108962 27 C 8.371857 8.778073 8.951629 9.268372 9.156022 28 C 8.607215 8.896149 8.840978 9.080212 9.073057 29 C 7.711340 7.960652 7.756624 7.893788 7.915826 30 C 6.402059 6.755928 6.652803 6.765473 6.683986 31 C 9.965050 10.178067 10.037101 10.280977 10.346848 32 H 5.610246 6.297518 7.014763 6.626656 5.763097 33 H 5.521721 6.145543 6.050670 4.955819 3.930060 34 H 1.082012 2.111381 3.399329 3.844319 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480044 4.378065 4.351440 3.677946 2.713049 37 H 5.576281 6.349187 7.144603 7.560280 7.137612 38 H 7.277422 7.885896 8.378611 8.743430 8.450242 39 H 9.256084 9.672021 9.916993 10.283964 10.163924 40 H 8.173617 8.321068 7.930425 7.992991 8.107813 41 H 5.810637 6.126893 5.869527 5.857296 5.793956 42 H 4.299657 5.241493 5.259010 4.250274 2.948857 43 H 4.684338 5.885553 6.293555 5.540443 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888796 2.423434 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508900 1.400121 27 C 7.277335 5.973778 4.413123 3.780041 2.421866 28 C 7.448267 6.309159 5.212492 4.271562 2.795904 29 C 6.486390 5.518873 4.950492 3.764435 2.421400 30 C 5.127033 4.133958 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624254 5.707287 4.231644 32 H 6.315481 7.332224 9.050945 9.467980 10.897944 33 H 5.015757 6.466236 8.799929 8.613839 9.790039 34 H 2.970559 3.095067 4.331079 4.712645 6.045144 35 H 4.853015 5.237630 6.648646 6.199302 6.863484 36 H 1.085218 2.126523 4.476675 3.905419 4.939806 37 H 4.931870 3.482661 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741011 2.737984 2.161618 39 H 8.219787 6.866643 5.076040 4.654667 3.404963 40 H 6.946879 6.154670 5.889927 4.632301 3.404502 41 H 4.474331 3.737265 4.031205 2.675346 2.145877 42 H 2.759194 4.155280 6.490841 6.216837 7.364738 43 H 3.071430 4.103666 6.084769 6.131405 7.412089 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411912 2.787188 2.408949 1.386067 0.000000 31 C 3.720882 2.454434 1.435740 2.455466 3.722322 32 H 11.924727 13.243897 13.624962 12.745107 11.370412 33 H 11.060660 12.184838 12.180480 11.044716 9.796927 34 H 7.015271 8.278791 8.687462 7.934665 6.606566 35 H 8.041190 8.861457 8.657985 7.583628 6.612651 36 H 6.244989 7.312071 7.310677 6.236738 4.949919 37 H 2.926042 4.256371 5.285698 5.303294 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390702 3.870536 3.394038 2.146346 1.083397 42 H 8.609184 9.727384 9.769094 8.696825 7.431331 43 H 8.483141 9.704614 9.981019 9.093768 7.780779 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469388 4.163578 0.000000 34 H 10.076659 5.522997 6.069698 0.000000 35 H 9.764596 8.052971 7.048898 4.189956 0.000000 36 H 8.628143 6.888610 4.887027 3.979833 5.095572 37 H 6.626182 9.743992 9.777927 5.031097 7.448057 38 H 4.584320 11.783620 11.265989 6.951064 8.482697 39 H 2.673876 14.058052 13.157542 9.082736 9.814461 40 H 2.675496 13.214881 11.231981 8.519196 7.681233 41 H 4.599065 10.739674 8.923906 6.167795 5.861484 42 H 11.075968 5.193385 2.573585 4.777058 6.232656 43 H 11.342361 4.808165 3.534773 4.762619 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549632 0.000000 38 H 6.585519 2.283893 0.000000 39 H 8.303476 4.712071 2.456256 0.000000 40 H 6.566187 6.320950 4.954722 4.299458 0.000000 41 H 4.166707 4.772116 4.293532 4.954555 2.478842 42 H 2.497730 7.499043 8.825682 10.684851 8.972526 43 H 3.210375 6.966708 8.492595 10.558902 9.547278 41 42 43 41 H 0.000000 42 H 6.632673 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920351059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579399086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000010 -0.000013 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2515 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001435 0.000000128 0.000000221 2 9 -0.000000083 -0.000001623 -0.000000032 3 9 -0.000001207 0.000000728 0.000000025 4 8 0.000000595 0.000000160 0.000000722 5 1 0.000001260 0.000000711 -0.000000389 6 7 -0.000000482 0.000000888 0.000000743 7 7 0.000000937 0.000001093 -0.000000365 8 7 -0.000000253 0.000001412 0.000000188 9 7 0.000000403 -0.000000011 -0.000000065 10 7 -0.000000949 -0.000001151 -0.000000154 11 6 0.000000529 0.000000927 -0.000000840 12 6 0.000000601 0.000002001 -0.000000072 13 6 0.000000384 0.000001268 0.000000291 14 6 0.000000845 0.000001182 -0.000000277 15 6 -0.000000434 -0.000000500 0.000000421 16 6 0.000000438 -0.000000963 0.000000045 17 6 -0.000000997 -0.000000906 -0.000000197 18 6 -0.000000995 -0.000000629 -0.000000064 19 6 -0.000001519 -0.000001662 0.000000144 20 6 -0.000000703 0.000001246 -0.000000602 21 6 -0.000000447 0.000000702 0.000000047 22 6 0.000000415 0.000000139 -0.000000328 23 6 0.000000753 -0.000000843 0.000000482 24 6 0.000000345 -0.000000691 -0.000000097 25 6 0.000000205 -0.000000796 0.000000089 26 6 0.000000430 -0.000000897 0.000000594 27 6 0.000000542 -0.000001418 -0.000000348 28 6 -0.000000447 -0.000000473 0.000000106 29 6 -0.000000777 -0.000000732 -0.000000430 30 6 -0.000000496 0.000000383 0.000000279 31 6 -0.000000373 -0.000001045 -0.000000128 32 1 0.000000901 0.000000915 0.000000084 33 1 -0.000000652 0.000001787 -0.000000175 34 1 0.000000513 -0.000000730 0.000000112 35 1 -0.000001590 -0.000001357 -0.000000021 36 1 -0.000000473 0.000000756 -0.000000120 37 1 0.000001537 -0.000000723 0.000000075 38 1 0.000001233 -0.000000758 0.000000129 39 1 0.000000762 -0.000001159 0.000000052 40 1 -0.000001421 -0.000000445 -0.000000155 41 1 -0.000000983 -0.000000223 0.000000038 42 1 -0.000000203 0.000001496 -0.000000112 43 1 0.000000421 0.000001815 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000737 RMS 0.000000224 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 66 69 70 DE= -3.50D-11 DEPred=-9.06D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00015 0.00280 0.00734 0.00963 0.01003 Eigenvalues --- 0.01382 0.01554 0.01584 0.01735 0.01825 Eigenvalues --- 0.01886 0.01930 0.01974 0.02039 0.02101 Eigenvalues --- 0.02123 0.02155 0.02158 0.02185 0.02205 Eigenvalues --- 0.02213 0.02232 0.02241 0.02295 0.02364 Eigenvalues --- 0.02471 0.02518 0.02593 0.02645 0.03008 Eigenvalues --- 0.03547 0.03932 0.04739 0.05113 0.05576 Eigenvalues --- 0.05812 0.06178 0.06645 0.07015 0.07373 Eigenvalues --- 0.08179 0.08677 0.09304 0.10533 0.12024 Eigenvalues --- 0.13355 0.15316 0.15768 0.15857 0.15983 Eigenvalues --- 0.15994 0.16005 0.16026 0.16055 0.16214 Eigenvalues --- 0.16526 0.17381 0.18594 0.20813 0.21009 Eigenvalues --- 0.22009 0.22693 0.22900 0.23535 0.23851 Eigenvalues --- 0.24125 0.24304 0.24573 0.24937 0.25047 Eigenvalues --- 0.25290 0.25462 0.25999 0.26704 0.27289 Eigenvalues --- 0.28695 0.30016 0.30350 0.31230 0.32780 Eigenvalues --- 0.32871 0.33267 0.34330 0.34842 0.34997 Eigenvalues --- 0.35143 0.35256 0.35312 0.35407 0.35410 Eigenvalues --- 0.35443 0.35595 0.35616 0.35789 0.35967 Eigenvalues --- 0.36056 0.36382 0.36444 0.40284 0.42368 Eigenvalues --- 0.42530 0.44023 0.44749 0.45866 0.46607 Eigenvalues --- 0.47212 0.47913 0.48263 0.48932 0.50032 Eigenvalues --- 0.50421 0.51429 0.52206 0.52684 0.53805 Eigenvalues --- 0.54624 0.56033 0.57143 0.58487 0.60266 Eigenvalues --- 0.64409 0.68082 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.01447687D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52835108D-04 Quartic linear search produced a step of -0.36140. Iteration 1 RMS(Cart)= 0.00084308 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00003 -0.00003 3.29364 R2 3.24107 0.00000 0.00000 0.00001 0.00001 3.24108 R3 2.53465 -0.00000 -0.00000 0.00002 0.00002 2.53467 R4 2.55313 -0.00000 0.00000 -0.00004 -0.00004 2.55309 R5 1.84781 0.00000 0.00000 0.00002 0.00002 1.84783 R6 2.60212 0.00000 0.00000 0.00006 0.00006 2.60218 R7 2.55901 -0.00000 -0.00000 -0.00001 -0.00002 2.55899 R8 2.49710 0.00000 -0.00000 0.00002 0.00002 2.49712 R9 2.56005 0.00000 0.00000 -0.00002 -0.00002 2.56003 R10 2.49690 0.00000 0.00000 0.00001 0.00001 2.49691 R11 2.53509 0.00000 0.00000 -0.00001 -0.00001 2.53508 R12 2.74503 0.00000 0.00000 0.00002 0.00002 2.74506 R13 2.45880 0.00000 0.00000 0.00002 0.00002 2.45882 R14 2.60153 0.00000 0.00000 -0.00002 -0.00002 2.60151 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00003 -0.00003 2.86807 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 -0.00000 -0.00004 -0.00004 2.95748 R22 2.78115 0.00000 0.00000 0.00001 0.00001 2.78116 R23 2.80193 0.00000 0.00000 -0.00004 -0.00004 2.80189 R24 2.78276 0.00000 0.00000 0.00004 0.00004 2.78279 R25 2.98896 -0.00000 -0.00000 0.00008 0.00008 2.98903 R26 2.54346 0.00000 0.00000 0.00002 0.00002 2.54348 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74373 -0.00000 0.00000 -0.00006 -0.00006 2.74367 R29 2.54522 -0.00000 -0.00000 0.00002 0.00002 2.54524 R30 2.05634 0.00000 -0.00000 0.00001 0.00001 2.05634 R31 2.51854 -0.00000 -0.00000 0.00002 0.00002 2.51856 R32 2.79112 0.00000 0.00000 -0.00005 -0.00005 2.79107 R33 2.05077 -0.00000 -0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00001 0.00001 2.04101 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78887 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64584 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00001 0.00001 2.04943 R41 2.64443 0.00000 0.00000 -0.00001 -0.00001 2.64443 R42 2.04853 -0.00000 -0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00001 -0.00001 2.64336 R44 2.71316 -0.00000 -0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04871 R47 2.04732 -0.00000 -0.00000 0.00001 0.00000 2.04733 A1 1.55301 0.00000 0.00000 0.00001 0.00001 1.55302 A2 1.86613 -0.00000 -0.00000 -0.00008 -0.00008 1.86604 A3 1.79358 0.00000 0.00000 0.00001 0.00001 1.79360 A4 1.79269 0.00000 0.00000 0.00001 0.00001 1.79270 A5 1.90889 -0.00000 -0.00000 0.00001 0.00001 1.90890 A6 2.09519 0.00000 -0.00000 0.00004 0.00004 2.09523 A7 2.27887 -0.00000 0.00000 -0.00005 -0.00005 2.27882 A8 1.95040 -0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00002 -0.00002 2.00193 A10 2.15763 0.00000 0.00000 -0.00001 -0.00001 2.15761 A11 2.12361 0.00000 -0.00000 0.00003 0.00003 2.12364 A12 1.92763 -0.00000 -0.00000 -0.00002 -0.00002 1.92761 A13 2.21135 0.00000 0.00000 -0.00004 -0.00004 2.21131 A14 2.14419 0.00000 0.00000 0.00005 0.00005 2.14425 A15 1.92740 -0.00000 0.00000 -0.00004 -0.00004 1.92736 A16 1.88733 -0.00000 -0.00000 -0.00001 -0.00001 1.88732 A17 1.90446 0.00000 0.00000 0.00001 0.00001 1.90447 A18 1.95849 0.00000 0.00000 0.00003 0.00003 1.95852 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 0.00001 0.00001 1.90823 A21 1.97408 -0.00000 -0.00000 -0.00006 -0.00006 1.97402 A22 2.01180 -0.00000 0.00000 -0.00011 -0.00011 2.01169 A23 2.00495 -0.00000 -0.00000 -0.00015 -0.00015 2.00480 A24 2.11722 0.00000 0.00000 0.00013 0.00013 2.11735 A25 2.10796 0.00000 0.00000 0.00019 0.00019 2.10815 A26 2.03215 -0.00000 -0.00000 0.00008 0.00008 2.03223 A27 2.16542 0.00000 -0.00000 -0.00008 -0.00008 2.16534 A28 1.94503 0.00000 -0.00000 0.00003 0.00003 1.94506 A29 2.07631 -0.00000 0.00000 0.00020 0.00020 2.07651 A30 2.09346 0.00000 0.00000 -0.00024 -0.00024 2.09322 A31 2.10019 -0.00000 0.00000 -0.00002 -0.00002 2.10017 A32 2.08081 0.00000 -0.00000 0.00002 0.00002 2.08082 A33 2.10206 0.00000 -0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 0.00000 -0.00003 -0.00003 2.11091 A35 2.07638 -0.00000 -0.00000 0.00002 0.00002 2.07639 A36 2.07971 -0.00000 -0.00000 0.00001 0.00001 2.07972 A37 2.02418 -0.00000 -0.00000 0.00004 0.00004 2.02422 A38 2.06753 0.00000 0.00000 0.00003 0.00003 2.06756 A39 2.17354 0.00000 0.00000 -0.00007 -0.00007 2.17347 A40 2.14602 0.00000 0.00000 -0.00005 -0.00004 2.14598 A41 2.06552 0.00000 0.00000 -0.00001 -0.00001 2.06551 A42 2.12331 0.00000 0.00000 0.00002 0.00002 2.12333 A43 2.08716 -0.00000 -0.00000 0.00000 0.00000 2.08716 A44 2.19229 -0.00000 -0.00000 0.00003 0.00002 2.19231 A45 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 A46 2.13670 0.00000 0.00000 0.00016 0.00016 2.13686 A47 1.93137 -0.00000 0.00000 -0.00013 -0.00013 1.93124 A48 1.94202 0.00000 -0.00000 -0.00001 -0.00001 1.94201 A49 1.99246 -0.00000 -0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 0.00005 0.00005 2.19632 A51 2.09437 0.00000 0.00000 -0.00005 -0.00005 2.09432 A52 1.93257 -0.00000 -0.00000 -0.00002 -0.00002 1.93255 A53 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00002 0.00002 2.24720 A55 1.99627 0.00000 0.00000 0.00001 0.00001 1.99628 A56 2.07711 0.00000 -0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 -0.00000 -0.00001 -0.00002 2.20974 A58 2.11971 -0.00000 -0.00000 -0.00001 -0.00001 2.11970 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00001 0.00001 2.07634 A61 2.10802 -0.00000 -0.00000 -0.00001 -0.00001 2.10801 A62 2.10112 0.00000 0.00000 -0.00002 -0.00002 2.10110 A63 2.07398 0.00000 0.00000 0.00003 0.00003 2.07400 A64 2.08959 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00001 0.00001 2.09484 A68 2.09311 -0.00000 -0.00000 0.00000 0.00000 2.09311 A69 2.09524 -0.00000 -0.00000 -0.00001 -0.00001 2.09523 A70 2.09033 -0.00000 -0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 -0.00000 -0.00001 -0.00001 2.10724 A74 2.07761 0.00000 0.00000 0.00001 0.00001 2.07762 A75 2.09833 0.00000 -0.00000 0.00000 0.00000 2.09833 A76 3.14098 -0.00000 -0.00000 0.00005 0.00005 3.14103 A77 3.14168 -0.00000 -0.00000 -0.00008 -0.00008 3.14160 D1 0.00872 -0.00000 0.00000 0.00005 0.00005 0.00878 D2 3.13630 -0.00000 -0.00000 0.00011 0.00011 3.13641 D3 -0.00965 0.00000 -0.00000 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-2.99708 D22 1.21205 0.00000 0.00000 0.00003 0.00004 1.21209 D23 2.26781 0.00000 0.00000 0.00002 0.00002 2.26784 D24 0.11878 0.00000 0.00000 0.00001 0.00002 0.11880 D25 -1.95523 0.00000 0.00000 0.00001 0.00001 -1.95522 D26 -0.00519 0.00000 -0.00000 -0.00003 -0.00004 -0.00523 D27 -3.13367 0.00000 0.00000 -0.00010 -0.00009 -3.13376 D28 -0.00257 0.00000 0.00000 -0.00001 -0.00001 -0.00257 D29 -3.13415 0.00000 0.00000 0.00005 0.00005 -3.13410 D30 1.16563 0.00000 -0.00000 0.00026 0.00026 1.16589 D31 -1.33692 0.00000 -0.00000 0.00036 0.00036 -1.33656 D32 -2.64178 -0.00000 -0.00000 0.00016 0.00016 -2.64161 D33 -3.01049 0.00000 0.00000 0.00024 0.00024 -3.01026 D34 0.77014 0.00000 -0.00000 0.00034 0.00034 0.77048 D35 -0.53471 -0.00000 0.00000 0.00014 0.00014 -0.53457 D36 -0.91101 0.00000 -0.00000 0.00026 0.00026 -0.91075 D37 2.86962 0.00000 -0.00000 0.00037 0.00037 2.86999 D38 1.56477 -0.00000 -0.00000 0.00017 0.00017 1.56494 D39 -0.03780 -0.00000 -0.00000 -0.00032 -0.00032 -0.03812 D40 -2.58596 -0.00000 0.00000 -0.00040 -0.00039 -2.58636 D41 2.45199 -0.00000 -0.00000 -0.00040 -0.00041 2.45158 D42 -0.09617 -0.00000 0.00000 -0.00048 -0.00048 -0.09665 D43 0.07607 0.00000 0.00000 0.00023 0.00023 0.07630 D44 2.66663 0.00000 -0.00000 0.00022 0.00022 2.66685 D45 -2.38880 0.00000 0.00000 0.00029 0.00029 -2.38850 D46 0.20177 0.00000 -0.00000 0.00028 0.00028 0.20204 D47 -2.91249 0.00000 0.00000 0.00002 0.00003 -2.91246 D48 0.24614 0.00000 0.00000 -0.00002 -0.00002 0.24613 D49 -0.29181 -0.00000 -0.00000 0.00005 0.00005 -0.29176 D50 2.86682 -0.00000 -0.00000 0.00001 0.00001 2.86683 D51 2.25873 -0.00000 0.00000 -0.00006 -0.00006 2.25867 D52 -0.86582 -0.00000 0.00000 -0.00010 -0.00010 -0.86592 D53 0.08923 -0.00000 -0.00000 -0.00013 -0.00013 0.08910 D54 3.10436 -0.00000 -0.00000 0.00003 0.00003 3.10439 D55 -2.48432 -0.00000 0.00000 -0.00022 -0.00022 -2.48454 D56 0.53081 0.00000 0.00000 -0.00006 -0.00006 0.53075 D57 1.25487 0.00000 -0.00000 -0.00028 -0.00028 1.25459 D58 -2.01318 0.00000 -0.00000 -0.00012 -0.00012 -2.01330 D59 -0.21482 0.00000 0.00000 0.00002 0.00002 -0.21480 D60 -2.55933 0.00000 -0.00000 0.00002 0.00002 -2.55931 D61 2.28504 0.00000 0.00000 0.00001 0.00002 2.28506 D62 -0.05947 0.00000 0.00000 0.00001 0.00001 -0.05946 D63 3.13489 -0.00000 -0.00000 -0.00003 -0.00004 3.13486 D64 -0.20087 -0.00000 -0.00000 -0.00003 -0.00003 -0.20091 D65 -0.02395 -0.00000 -0.00000 0.00001 0.00001 -0.02394 D66 2.92347 -0.00000 -0.00000 0.00001 0.00001 2.92348 D67 -2.82827 0.00000 0.00000 0.00002 0.00002 -2.82824 D68 0.50637 0.00000 0.00000 0.00003 0.00004 0.50641 D69 0.50362 0.00000 0.00000 0.00003 0.00003 0.50365 D70 -2.44492 0.00000 0.00000 0.00004 0.00004 -2.44488 D71 -0.26877 -0.00000 -0.00000 -0.00003 -0.00003 -0.26880 D72 2.66662 -0.00000 -0.00000 -0.00003 -0.00003 2.66659 D73 2.75176 -0.00000 -0.00000 0.00022 0.00022 2.75197 D74 -0.25906 -0.00000 -0.00000 0.00006 0.00006 -0.25901 D75 -0.08220 0.00000 0.00001 -0.00108 -0.00108 -0.08328 D76 3.04463 -0.00000 -0.00000 -0.00102 -0.00102 3.04361 D77 1.24685 0.00000 0.00001 -0.00103 -0.00102 1.24583 D78 -1.90952 -0.00000 0.00000 -0.00096 -0.00096 -1.91047 D79 -2.69602 0.00000 0.00001 -0.00107 -0.00106 -2.69708 D80 0.43080 0.00000 0.00000 -0.00100 -0.00100 0.42980 D81 0.00909 -0.00000 0.00000 0.00005 0.00005 0.00913 D82 3.13978 -0.00000 0.00000 -0.00002 -0.00002 3.13976 D83 -3.12018 0.00000 0.00000 0.00004 0.00004 -3.12014 D84 0.01050 0.00000 0.00000 -0.00002 -0.00002 0.01048 D85 -2.95245 0.00000 0.00001 0.00083 0.00084 -2.95161 D86 0.18986 0.00000 0.00001 0.00086 0.00086 0.19072 D87 0.20050 0.00000 0.00001 0.00090 0.00091 0.20140 D88 -2.94038 0.00000 0.00001 0.00092 0.00093 -2.93945 D89 -3.13182 0.00000 0.00000 0.00004 0.00004 -3.13178 D90 0.02278 0.00000 0.00000 0.00010 0.00010 0.02288 D91 0.00906 -0.00000 -0.00000 0.00002 0.00002 0.00907 D92 -3.11952 0.00000 0.00000 0.00008 0.00008 -3.11945 D93 3.13375 -0.00000 -0.00000 -0.00005 -0.00006 3.13369 D94 -0.00704 0.00000 -0.00000 -0.00004 -0.00004 -0.00708 D95 -0.00715 -0.00000 -0.00000 -0.00003 -0.00003 -0.00718 D96 3.13525 0.00000 0.00000 -0.00002 -0.00002 3.13524 D97 -0.00477 0.00000 0.00000 0.00000 0.00001 -0.00476 D98 -3.14000 0.00000 0.00000 0.00002 0.00002 -3.13998 D99 3.12401 0.00000 0.00000 -0.00005 -0.00005 3.12396 D100 -0.01122 -0.00000 -0.00000 -0.00003 -0.00003 -0.01126 D101 -0.00153 -0.00000 -0.00000 -0.00001 -0.00001 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00001 0.00001 -3.13954 D103 3.13373 -0.00000 -0.00000 -0.00003 -0.00003 3.13370 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00003 -0.00003 3.14140 D108 -0.00186 -0.00000 -0.00000 -0.00003 -0.00003 -0.00189 D109 0.00099 0.00000 0.00000 0.00002 0.00003 0.00101 D110 -3.14142 -0.00000 -0.00000 0.00001 0.00001 -3.14141 D111 -3.13890 0.00000 0.00000 0.00003 0.00003 -3.13887 D112 0.00188 -0.00000 -0.00000 0.00001 0.00001 0.00189 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004203 0.000006 NO RMS Displacement 0.000843 0.000004 NO Predicted change in Energy=-8.709026D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676655 5.266386 7.283121 2 9 0 -1.110756 8.029642 3.890638 3 9 0 3.897728 9.709916 3.962911 4 8 0 3.114740 5.645588 4.847123 5 1 0 3.305159 5.419913 3.914942 6 7 0 5.272127 7.433139 0.935098 7 7 0 4.407664 6.016352 2.458414 8 7 0 4.979750 7.079112 3.073639 9 7 0 2.051064 7.512476 8.467184 10 7 0 -0.485388 9.387995 15.401425 11 6 0 4.606658 6.279250 1.178907 12 6 0 5.483988 7.910123 2.149079 13 6 0 4.950011 7.183748 4.522182 14 6 0 3.545378 6.938891 5.042292 15 6 0 2.434837 8.036224 4.933325 16 6 0 1.072636 7.564664 4.586300 17 6 0 0.123311 8.443406 4.214578 18 6 0 0.363558 9.863617 4.396940 19 6 0 1.651228 10.255384 4.346766 20 6 0 2.672279 9.404192 4.442605 21 6 0 3.086411 7.561709 6.294262 22 6 0 2.307031 6.889781 7.353752 23 6 0 1.026938 5.483000 8.855550 24 6 0 1.325326 6.728138 9.335119 25 6 0 0.937891 7.282120 10.646987 26 6 0 0.401472 6.469857 11.653377 27 6 0 0.031693 7.006672 12.875961 28 6 0 0.200564 8.375564 13.112290 29 6 0 0.742402 9.196015 12.117335 30 6 0 1.106848 8.648819 10.897115 31 6 0 -0.178804 8.935974 14.378533 32 1 0 4.259018 5.613766 0.402380 33 1 0 5.982074 8.834091 2.401369 34 1 0 0.846877 6.508435 4.650807 35 1 0 -0.458510 10.488861 4.739563 36 1 0 3.721816 8.339177 6.705972 37 1 0 0.459945 4.694473 9.328057 38 1 0 0.279686 5.404404 11.491681 39 1 0 -0.381554 6.371042 13.650774 40 1 0 0.873863 10.255999 12.303047 41 1 0 1.527358 9.277373 10.121328 42 1 0 5.324969 8.165663 4.798154 43 1 0 5.599056 6.415046 4.950118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187889 0.000000 3 F 5.975108 5.283318 0.000000 4 O 2.854115 4.945037 4.232453 0.000000 5 H 3.744359 5.129482 4.331000 0.977829 0.000000 6 N 7.610495 7.059194 4.029930 4.811818 4.098965 7 N 5.594520 6.046284 4.020691 2.741358 1.921647 8 N 5.649438 6.218139 2.980386 2.945929 2.502996 9 N 2.566536 5.586532 5.341103 4.209693 5.164734 10 N 9.357829 11.607517 12.253773 11.762646 12.730012 11 C 6.846330 6.565529 4.474676 4.010381 3.149325 12 C 6.916901 6.821873 3.007567 4.245102 3.750562 13 C 4.691900 6.152014 2.793136 2.416556 2.487045 14 C 3.363141 4.918905 2.994628 1.377015 1.906807 15 C 3.710577 3.695736 2.425489 2.486933 2.939327 16 C 3.594408 2.338237 3.601647 2.814439 3.167781 17 C 4.682125 1.341290 3.989186 4.144460 4.399483 18 C 5.584693 2.406950 3.564037 5.056030 5.350873 19 C 5.789036 3.576385 2.343425 4.862350 5.128717 20 C 5.116760 4.062685 1.351036 3.806114 4.068592 21 C 2.869454 4.859278 3.272342 2.401360 3.208785 22 C 1.742921 4.997371 4.688420 2.912662 3.870683 23 C 1.715106 5.975406 7.074332 4.522482 5.440945 24 C 2.543786 6.104981 6.660997 4.951366 5.916883 25 C 3.990558 7.099578 7.702708 6.407444 7.375107 26 C 4.708882 8.061011 9.047931 7.373353 8.331696 27 C 6.083942 9.115245 10.084454 8.707466 9.671258 28 C 6.769419 9.320842 9.957944 9.179225 10.147196 29 C 6.299558 8.513117 8.758699 8.431459 9.386475 30 C 4.982619 7.375085 7.549711 7.046519 8.000571 31 C 8.200821 10.568156 11.211703 10.607631 11.575293 32 H 7.357572 6.843893 5.439334 4.589785 3.644931 33 H 7.422713 7.292002 2.747723 4.936584 4.594931 34 H 3.026598 2.593117 4.475530 2.434389 2.787387 35 H 6.188931 2.682136 4.492967 6.019716 6.367059 36 H 3.736018 5.601399 3.071524 3.328555 4.060240 37 H 2.447290 6.569322 8.109119 5.294462 6.158191 38 H 4.436501 8.160947 9.397342 7.228129 8.158474 39 H 6.782588 9.926880 11.104730 9.500244 10.453847 40 H 7.123227 8.925469 8.888185 9.048106 9.982947 41 H 4.915864 6.880260 6.613006 6.597490 7.520624 42 H 5.281199 6.500818 2.262602 3.352355 3.521198 43 H 4.706119 6.982191 3.837351 2.602786 2.706259 6 7 8 9 10 6 N 0.000000 7 N 2.252793 0.000000 8 N 2.187276 1.354712 0.000000 9 N 8.192305 6.625501 6.152668 0.000000 10 N 15.692198 14.241891 13.681118 7.618062 0.000000 11 C 1.354161 1.321307 2.090212 7.821182 15.423140 12 C 1.321419 2.200121 1.341509 7.201496 14.609663 13 C 3.610142 2.432302 1.452621 4.906628 12.359620 14 C 4.482742 2.875941 2.439811 3.780458 11.382304 15 C 4.939610 3.754612 3.294097 3.593015 10.951535 16 C 5.566353 4.248244 4.217753 4.002663 11.077857 17 C 6.187562 5.227846 5.171851 4.761043 11.243146 18 C 6.479631 5.908818 5.551020 4.994239 11.047426 19 C 5.719742 5.397519 4.773743 4.966011 11.292608 20 C 4.790288 4.292555 3.550279 4.490182 11.404686 21 C 5.789172 4.341378 3.766967 2.407480 9.951558 22 C 7.091273 5.398136 5.049618 1.301152 8.877146 23 C 9.195555 7.255144 7.183509 2.306173 7.770753 24 C 9.307772 7.569446 7.258383 1.376660 6.866848 25 C 10.636221 8.982996 8.586818 2.458406 5.391207 26 C 11.812396 10.040049 9.743907 3.736313 4.832175 27 C 13.047154 11.342625 10.980621 4.875553 3.509422 28 C 13.224708 11.694897 11.193565 5.074079 2.595321 29 C 12.192971 10.809216 10.209056 4.227352 3.511350 30 C 10.865966 9.435939 8.869618 2.843833 4.834295 31 C 14.584138 13.101492 12.564204 6.476319 1.159580 32 H 2.149488 2.100344 3.130866 8.574452 16.177934 33 H 2.148637 3.228262 2.129918 7.348035 14.530532 34 H 5.851871 4.210455 4.460243 4.125882 11.209041 35 H 7.526725 6.991897 6.631468 5.389990 10.718579 36 H 6.043787 4.889545 4.045245 2.564510 9.716557 37 H 10.054807 8.032673 8.076688 3.348717 7.733603 38 H 11.852496 9.950607 9.785636 4.090150 5.633866 39 H 13.956381 12.179135 11.879425 5.838674 3.489638 40 H 12.511735 11.286237 10.589281 4.860717 3.492985 41 H 10.090159 8.811961 8.149925 2.474938 5.651798 42 H 3.932249 3.306867 2.067297 4.960533 12.152519 43 H 4.154971 2.790513 2.084633 5.114914 12.453462 11 12 13 14 15 11 C 0.000000 12 C 2.090620 0.000000 13 C 3.480445 2.538576 0.000000 14 C 4.060441 3.615547 1.517716 0.000000 15 C 4.679681 4.131011 2.687351 1.565029 0.000000 16 C 5.074635 5.051674 3.896568 2.591134 1.482695 17 C 5.830889 5.769535 4.997839 3.828736 2.454699 18 C 6.419293 5.923498 5.313468 4.369724 2.813765 19 C 5.880437 5.002012 4.510842 3.882099 2.425442 20 C 4.915161 3.924055 3.181943 2.683214 1.472590 21 C 5.488415 4.801282 2.599255 1.471728 1.581728 22 C 6.617382 6.182458 3.884527 2.622740 2.681256 23 C 8.507600 8.410290 6.087785 4.796155 4.887226 24 C 8.802979 8.386342 6.042374 4.837501 4.724182 25 C 10.203438 9.657941 7.322570 6.191075 5.954448 26 C 11.288686 10.873731 8.488392 7.335570 7.193551 27 C 12.580958 12.066886 9.695712 8.585858 8.361851 28 C 12.892393 12.178801 9.887751 8.853060 8.485434 29 C 11.961989 11.113158 8.912886 7.937728 7.471241 30 C 10.597504 9.809850 7.586574 6.568809 6.140490 31 C 14.289470 13.515884 11.248231 10.248086 9.841373 32 H 1.080147 3.134449 4.462632 4.877911 5.452101 33 H 3.148555 1.079563 2.878651 4.062480 4.430608 34 H 5.122749 5.452171 4.160324 2.760518 2.221614 35 H 7.486990 6.976659 6.342170 5.359576 3.797950 36 H 5.964453 4.904551 2.759062 2.181689 2.211419 37 H 9.279838 9.333763 7.032327 5.738039 5.863546 38 H 11.217902 10.983970 8.576241 7.390129 7.388043 39 H 13.432727 13.002398 10.602702 9.478883 9.311220 40 H 12.389301 11.395589 9.305674 8.417765 7.853460 41 H 9.921578 9.004501 6.888269 5.944536 5.411039 42 H 4.144088 2.666118 1.086697 2.175205 2.896186 43 H 3.901964 3.177155 1.093294 2.121438 3.555388 16 17 18 19 20 16 C 0.000000 17 C 1.345951 0.000000 18 C 2.413262 1.451887 0.000000 19 C 2.762629 2.373872 1.346882 0.000000 20 C 2.442001 2.733559 2.354433 1.332764 0.000000 21 C 2.640537 3.725915 4.038879 3.620550 2.644783 22 C 3.104512 4.127566 4.622070 4.560629 3.863994 23 C 4.749938 5.578456 6.285625 6.595038 6.128375 24 C 4.828553 5.532353 5.928056 6.118117 5.736919 25 C 6.068766 6.586958 6.786536 7.002995 6.782746 26 C 7.182802 7.701169 8.010925 8.323381 8.109385 27 C 8.373375 8.780214 8.953550 9.269531 9.156544 28 C 8.608750 8.898306 8.842973 9.081440 9.073636 29 C 7.712772 7.962617 7.758460 7.894933 7.916391 30 C 6.403355 6.757651 6.654359 6.766423 6.684450 31 C 9.966666 10.180367 10.039266 10.282325 10.347491 32 H 5.609297 6.296331 7.013727 6.625962 5.762681 33 H 5.521589 6.145361 6.050616 4.955893 3.930191 34 H 1.082011 2.111387 3.399308 3.844353 3.429409 35 H 3.304365 2.190436 1.088171 2.158656 3.326640 36 H 3.480091 4.378030 4.351258 3.677641 2.712677 37 H 5.576527 6.349448 7.144596 7.560169 7.137473 38 H 7.278721 7.887726 8.380153 8.744309 8.450578 39 H 9.257651 9.674264 9.919008 10.285178 10.164461 40 H 8.175022 8.322990 7.932269 7.994167 8.108417 41 H 5.811771 6.128339 5.870837 5.858107 5.794378 42 H 4.299816 5.241655 5.259242 4.250537 2.949090 43 H 4.684278 5.885495 6.293575 5.540540 4.214093 21 22 23 24 25 21 C 0.000000 22 C 1.476971 0.000000 23 C 3.888787 2.423441 0.000000 24 C 3.611520 2.217135 1.367256 0.000000 25 C 4.862153 3.588017 2.540474 1.475805 0.000000 26 C 6.092714 4.721680 3.031984 2.508891 1.400121 27 C 7.277234 5.973744 4.413138 3.780030 2.421857 28 C 7.448220 6.309160 5.212451 4.271547 2.795887 29 C 6.486410 5.518922 4.950422 3.764431 2.421390 30 C 5.127060 4.134014 3.767862 2.485273 1.399634 31 C 8.826419 7.727472 6.624212 5.707273 4.231628 32 H 6.315359 7.332124 9.050941 9.467957 10.897948 33 H 5.015818 6.466250 8.799980 8.613782 9.789924 34 H 2.970832 3.095705 4.331721 4.713806 6.046574 35 H 4.853017 5.237899 6.648801 6.200343 6.865187 36 H 1.085219 2.126495 4.476695 3.905255 4.939555 37 H 4.931864 3.482669 1.080055 2.210142 2.943455 38 H 6.288469 4.841376 2.741121 2.737954 2.161610 39 H 8.219656 6.866590 5.076085 4.654657 3.404958 40 H 6.946946 6.154747 5.889837 4.632301 3.404496 41 H 4.474436 3.737373 4.031113 2.675357 2.145885 42 H 2.759391 4.155347 6.490934 6.216726 7.364506 43 H 3.071635 4.103689 6.084848 6.131152 7.411652 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408425 1.399370 0.000000 29 C 2.786292 2.423601 1.398807 0.000000 30 C 2.411921 2.787192 2.408945 1.386066 0.000000 31 C 3.720877 2.454433 1.435741 2.455455 3.722315 32 H 11.924701 13.243892 13.624991 12.745166 11.370453 33 H 11.060397 12.184563 12.180309 11.044689 9.796931 34 H 7.016827 8.280455 8.689107 7.936186 6.607965 35 H 8.043183 8.863798 8.660425 7.585853 6.614496 36 H 6.244666 7.311726 7.310365 6.236499 4.949708 37 H 2.926179 4.256440 5.285653 5.303181 4.303171 38 H 1.084513 2.131899 3.385325 3.870641 3.400579 39 H 2.147671 1.084036 2.155676 3.405171 3.871208 40 H 3.870413 3.405233 2.155050 1.084130 2.148011 41 H 3.390714 3.870543 3.394038 2.146350 1.083400 42 H 8.608755 9.726922 9.768748 8.696664 7.431239 43 H 8.482427 9.703841 9.980400 9.093397 7.780517 31 32 33 34 35 31 C 0.000000 32 H 15.035431 0.000000 33 H 13.469196 4.163577 0.000000 34 H 10.078374 5.521980 6.069505 0.000000 35 H 9.767263 8.051881 7.048868 4.189952 0.000000 36 H 8.627814 6.888521 4.887057 3.980024 5.095393 37 H 6.626133 9.744012 9.778004 5.031585 7.448005 38 H 4.584334 11.783527 11.265600 6.952564 8.484559 39 H 2.673877 14.058034 13.157184 9.084456 9.816926 40 H 2.675484 13.214971 11.232046 8.520665 7.683472 41 H 4.599058 10.739736 8.924055 6.169008 5.863000 42 H 11.075584 5.193386 2.573550 4.777177 6.232922 43 H 11.341682 4.808292 3.534771 4.762511 7.303041 36 37 38 39 40 36 H 0.000000 37 H 5.549684 0.000000 38 H 6.585146 2.284242 0.000000 39 H 8.303100 4.712206 2.456280 0.000000 40 H 6.565994 6.320796 4.954729 4.299458 0.000000 41 H 4.166594 4.771962 4.293535 4.954563 2.478843 42 H 2.497996 7.499176 8.825119 10.684286 8.972473 43 H 3.210815 6.966863 8.491710 10.557985 9.547038 41 42 43 41 H 0.000000 42 H 6.632792 0.000000 43 H 7.177259 1.778447 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241568 0.0641959 0.0618368 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2709421339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2368470804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.001056 0.000668 -0.000482 Rot= 1.000000 -0.000014 0.000001 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2924 1789. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534071 A.U. after 7 cycles NFock= 7 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 -0.000001748 -0.000005146 0.000001206 2 9 0.000007454 0.000002298 0.000002481 3 9 0.000009668 0.000000768 -0.000007602 4 8 0.000009802 0.000009709 -0.000023838 5 1 -0.000001411 -0.000004201 0.000011001 6 7 0.000019196 0.000002668 0.000003506 7 7 -0.000013348 -0.000004257 0.000002418 8 7 0.000017137 0.000003888 0.000009309 9 7 -0.000005021 0.000003813 -0.000004820 10 7 0.000000166 -0.000001193 0.000005889 11 6 -0.000001661 0.000005029 0.000006607 12 6 -0.000021847 0.000008784 -0.000021244 13 6 0.000005782 0.000004824 -0.000006643 14 6 -0.000023324 -0.000028551 0.000012334 15 6 0.000021368 0.000024154 0.000005356 16 6 -0.000003374 0.000000384 0.000000700 17 6 -0.000008510 -0.000022008 -0.000002366 18 6 0.000003294 0.000018759 0.000001581 19 6 0.000000246 -0.000003037 0.000000310 20 6 -0.000021977 -0.000011479 0.000005190 21 6 0.000010854 0.000009187 -0.000017042 22 6 -0.000000649 0.000004203 0.000007612 23 6 0.000004058 -0.000001988 -0.000002058 24 6 -0.000000953 -0.000002318 0.000004183 25 6 0.000000442 -0.000002708 -0.000003347 26 6 0.000002186 -0.000002770 -0.000003428 27 6 -0.000002085 -0.000005276 0.000002816 28 6 0.000000873 -0.000001947 0.000005942 29 6 0.000002878 0.000004993 -0.000003762 30 6 -0.000001485 -0.000001028 -0.000000271 31 6 -0.000004465 0.000000961 -0.000007146 32 1 0.000001125 0.000000035 0.000003649 33 1 -0.000001443 0.000000304 0.000004859 34 1 0.000000234 -0.000001016 0.000000476 35 1 -0.000002722 -0.000006133 -0.000001985 36 1 0.000000384 -0.000004221 0.000004953 37 1 0.000001940 0.000001717 0.000001099 38 1 0.000000872 0.000001491 0.000000329 39 1 0.000001213 0.000000062 -0.000000792 40 1 -0.000001317 -0.000002088 0.000000432 41 1 -0.000001157 -0.000001462 0.000000930 42 1 -0.000001852 0.000001819 0.000000782 43 1 -0.000000823 0.000002977 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028551 RMS 0.000008174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012569 RMS 0.000003565 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 2.59D-08 DEPred=-8.71D-10 R=-2.97D+01 Trust test=-2.97D+01 RLast= 3.47D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00016 0.00323 0.00377 0.00933 0.01081 Eigenvalues --- 0.01349 0.01549 0.01605 0.01728 0.01824 Eigenvalues --- 0.01888 0.01912 0.01974 0.02044 0.02101 Eigenvalues --- 0.02126 0.02155 0.02161 0.02192 0.02205 Eigenvalues --- 0.02213 0.02227 0.02244 0.02297 0.02371 Eigenvalues --- 0.02500 0.02524 0.02594 0.02660 0.03111 Eigenvalues --- 0.03584 0.03878 0.04694 0.05173 0.05542 Eigenvalues --- 0.05828 0.06026 0.06515 0.07074 0.07547 Eigenvalues --- 0.08107 0.08583 0.09288 0.10704 0.12021 Eigenvalues --- 0.13004 0.15594 0.15851 0.15876 0.15987 Eigenvalues --- 0.16003 0.16008 0.16050 0.16063 0.16318 Eigenvalues --- 0.16735 0.17440 0.18874 0.20662 0.20948 Eigenvalues --- 0.22014 0.22754 0.22883 0.23471 0.23871 Eigenvalues --- 0.24180 0.24469 0.24563 0.24924 0.25029 Eigenvalues --- 0.25381 0.25410 0.25970 0.26754 0.28375 Eigenvalues --- 0.29156 0.30239 0.30653 0.31010 0.32855 Eigenvalues --- 0.33276 0.33593 0.34347 0.34894 0.34995 Eigenvalues --- 0.35129 0.35287 0.35340 0.35408 0.35423 Eigenvalues --- 0.35454 0.35604 0.35664 0.35786 0.36014 Eigenvalues --- 0.36070 0.36416 0.36523 0.40298 0.42296 Eigenvalues --- 0.42533 0.44117 0.44544 0.45867 0.46609 Eigenvalues --- 0.47181 0.47676 0.48190 0.48972 0.50067 Eigenvalues --- 0.50588 0.51715 0.52373 0.52886 0.53740 Eigenvalues --- 0.54713 0.56351 0.57513 0.58479 0.60610 Eigenvalues --- 0.64448 0.68395 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.18596513D-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=T Rises=F RFO-DIIS coefs: 0.03740 0.39347 0.56912 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081118 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29364 0.00001 0.00003 0.00000 0.00003 3.29367 R2 3.24108 -0.00000 -0.00001 -0.00000 -0.00001 3.24107 R3 2.53467 -0.00001 -0.00002 0.00000 -0.00002 2.53465 R4 2.55309 0.00001 0.00004 0.00000 0.00004 2.55313 R5 1.84783 -0.00001 -0.00002 -0.00000 -0.00002 1.84781 R6 2.60218 -0.00000 -0.00006 -0.00000 -0.00006 2.60212 R7 2.55899 0.00001 0.00001 0.00000 0.00001 2.55901 R8 2.49712 -0.00001 -0.00002 0.00000 -0.00002 2.49710 R9 2.56003 0.00000 0.00002 0.00000 0.00002 2.56005 R10 2.49691 -0.00000 -0.00001 -0.00000 -0.00001 2.49690 R11 2.53508 0.00000 0.00001 -0.00000 0.00001 2.53510 R12 2.74506 -0.00001 -0.00002 -0.00000 -0.00002 2.74503 R13 2.45882 -0.00000 -0.00002 -0.00000 -0.00002 2.45880 R14 2.60151 0.00000 0.00002 -0.00000 0.00002 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00001 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86807 0.00000 0.00003 -0.00000 0.00003 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95748 -0.00000 0.00004 -0.00000 0.00004 2.95751 R22 2.78116 -0.00000 -0.00001 -0.00000 -0.00001 2.78115 R23 2.80189 0.00000 0.00004 -0.00000 0.00004 2.80193 R24 2.78279 -0.00001 -0.00003 -0.00000 -0.00003 2.78276 R25 2.98903 -0.00000 -0.00008 0.00000 -0.00008 2.98896 R26 2.54348 -0.00001 -0.00002 -0.00000 -0.00002 2.54346 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74367 0.00001 0.00006 -0.00000 0.00006 2.74373 R29 2.54524 -0.00000 -0.00002 0.00000 -0.00002 2.54522 R30 2.05634 -0.00000 -0.00001 0.00000 -0.00001 2.05634 R31 2.51856 -0.00000 -0.00002 0.00000 -0.00002 2.51854 R32 2.79107 0.00001 0.00005 -0.00000 0.00005 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 -0.00000 -0.00000 2.58374 R35 2.04101 -0.00000 -0.00001 0.00000 -0.00001 2.04100 R36 2.78887 -0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64584 -0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04943 -0.00000 -0.00001 0.00000 -0.00001 2.04942 R41 2.64443 0.00000 0.00001 -0.00000 0.00001 2.64443 R42 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R43 2.64336 0.00001 0.00001 -0.00000 0.00001 2.64337 R44 2.71316 0.00000 -0.00000 0.00000 -0.00000 2.71315 R45 2.61929 0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R47 2.04733 -0.00000 -0.00001 0.00000 -0.00001 2.04732 A1 1.55302 -0.00000 -0.00001 -0.00000 -0.00001 1.55301 A2 1.86604 0.00001 0.00008 0.00000 0.00008 1.86612 A3 1.79360 -0.00000 -0.00001 -0.00000 -0.00001 1.79359 A4 1.79270 -0.00001 -0.00001 -0.00000 -0.00001 1.79269 A5 1.90890 0.00000 -0.00001 0.00000 -0.00001 1.90889 A6 2.09523 -0.00001 -0.00004 -0.00000 -0.00004 2.09519 A7 2.27882 0.00001 0.00005 0.00000 0.00005 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 0.00000 1.95040 A9 2.00193 0.00001 0.00001 0.00000 0.00001 2.00195 A10 2.15761 -0.00000 0.00001 -0.00000 0.00001 2.15763 A11 2.12364 -0.00001 -0.00003 0.00000 -0.00003 2.12361 A12 1.92761 0.00000 0.00002 0.00000 0.00002 1.92763 A13 2.21131 0.00000 0.00004 0.00000 0.00004 2.21135 A14 2.14425 -0.00001 -0.00005 -0.00000 -0.00005 2.14420 A15 1.92736 -0.00001 0.00004 -0.00000 0.00004 1.92740 A16 1.88732 0.00000 0.00001 0.00000 0.00001 1.88733 A17 1.90447 0.00000 -0.00001 -0.00000 -0.00001 1.90446 A18 1.95852 0.00000 -0.00003 -0.00000 -0.00003 1.95849 A19 1.87744 0.00000 -0.00000 0.00000 -0.00000 1.87743 A20 1.90823 -0.00000 -0.00001 0.00000 -0.00001 1.90823 A21 1.97402 0.00000 0.00006 -0.00000 0.00006 1.97408 A22 2.01169 0.00000 0.00011 -0.00000 0.00011 2.01180 A23 2.00480 0.00001 0.00014 0.00000 0.00015 2.00494 A24 2.11735 -0.00001 -0.00013 -0.00000 -0.00013 2.11722 A25 2.10815 -0.00001 -0.00018 -0.00000 -0.00018 2.10797 A26 2.03223 -0.00000 -0.00008 -0.00000 -0.00008 2.03215 A27 2.16534 0.00000 0.00008 0.00000 0.00008 2.16541 A28 1.94506 -0.00000 -0.00003 0.00000 -0.00003 1.94503 A29 2.07651 -0.00000 -0.00019 -0.00000 -0.00019 2.07631 A30 2.09322 0.00000 0.00023 0.00000 0.00024 2.09346 A31 2.10017 0.00000 0.00002 -0.00000 0.00002 2.10019 A32 2.08082 -0.00000 -0.00002 -0.00000 -0.00002 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11091 0.00000 0.00003 -0.00000 0.00003 2.11094 A35 2.07639 -0.00000 -0.00002 0.00000 -0.00002 2.07638 A36 2.07972 -0.00000 -0.00001 0.00000 -0.00001 2.07971 A37 2.02422 -0.00000 -0.00004 0.00000 -0.00004 2.02418 A38 2.06756 -0.00000 -0.00003 -0.00000 -0.00003 2.06753 A39 2.17347 0.00001 0.00007 -0.00000 0.00007 2.17354 A40 2.14598 -0.00000 0.00005 -0.00000 0.00004 2.14602 A41 2.06551 -0.00000 0.00001 -0.00000 0.00001 2.06552 A42 2.12333 -0.00000 -0.00002 -0.00000 -0.00002 2.12331 A43 2.08716 0.00000 -0.00001 0.00000 -0.00000 2.08716 A44 2.19231 -0.00000 -0.00003 0.00000 -0.00003 2.19228 A45 2.03009 0.00000 0.00002 0.00000 0.00002 2.03011 A46 2.13686 0.00000 -0.00015 -0.00000 -0.00015 2.13670 A47 1.93124 0.00000 0.00013 -0.00000 0.00013 1.93137 A48 1.94201 -0.00000 0.00001 0.00000 0.00001 1.94202 A49 1.99246 -0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19632 -0.00000 -0.00005 -0.00000 -0.00005 2.19627 A51 2.09432 0.00000 0.00005 0.00000 0.00005 2.09437 A52 1.93255 0.00000 0.00002 0.00000 0.00002 1.93257 A53 2.10337 0.00000 0.00000 -0.00000 0.00000 2.10337 A54 2.24720 -0.00000 -0.00002 -0.00000 -0.00002 2.24718 A55 1.99628 0.00000 -0.00001 -0.00000 -0.00001 1.99627 A56 2.07711 0.00000 -0.00000 0.00000 -0.00000 2.07711 A57 2.20974 -0.00000 0.00001 0.00000 0.00001 2.20975 A58 2.11970 -0.00000 0.00001 0.00000 0.00001 2.11971 A59 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A60 2.07634 0.00000 -0.00001 -0.00000 -0.00001 2.07632 A61 2.10801 0.00000 0.00001 0.00000 0.00001 2.10802 A62 2.10110 -0.00000 0.00002 -0.00000 0.00002 2.10112 A63 2.07400 -0.00000 -0.00002 0.00000 -0.00002 2.07398 A64 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A66 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.09484 -0.00000 -0.00001 -0.00000 -0.00001 2.09483 A68 2.09311 0.00000 -0.00000 0.00000 -0.00000 2.09311 A69 2.09523 0.00000 0.00001 0.00000 0.00001 2.09524 A70 2.09033 -0.00000 -0.00000 0.00000 -0.00000 2.09033 A71 2.09278 -0.00000 -0.00000 -0.00000 -0.00000 2.09278 A72 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A73 2.10724 0.00000 0.00001 0.00000 0.00001 2.10725 A74 2.07762 -0.00000 -0.00001 -0.00000 -0.00001 2.07761 A75 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A76 3.14103 -0.00000 -0.00005 0.00000 -0.00005 3.14098 A77 3.14160 0.00001 0.00008 0.00000 0.00008 3.14168 D1 0.00878 -0.00000 -0.00005 -0.00000 -0.00005 0.00872 D2 3.13641 -0.00000 -0.00011 0.00000 -0.00011 3.13630 D3 -0.00970 0.00000 0.00005 0.00000 0.00005 -0.00965 D4 3.12074 0.00000 0.00005 0.00000 0.00005 3.12079 D5 -0.84534 0.00000 0.00031 0.00000 0.00031 -0.84503 D6 1.69764 -0.00000 0.00032 -0.00000 0.00031 1.69795 D7 2.92106 0.00000 0.00035 0.00000 0.00035 2.92141 D8 -0.00831 -0.00001 -0.00007 -0.00000 -0.00007 -0.00838 D9 3.13391 -0.00000 -0.00004 0.00000 -0.00004 3.13387 D10 0.00763 0.00001 0.00012 0.00000 0.00013 0.00776 D11 -3.12827 -0.00000 -0.00003 0.00000 -0.00003 -3.12830 D12 -0.00033 0.00001 0.00009 0.00000 0.00009 -0.00024 D13 3.12056 0.00000 0.00011 0.00000 0.00011 3.12067 D14 0.00547 -0.00000 -0.00001 0.00000 -0.00001 0.00546 D15 -3.13674 -0.00000 -0.00004 -0.00000 -0.00004 -3.13678 D16 -0.00488 -0.00001 -0.00014 -0.00000 -0.00014 -0.00502 D17 3.13128 -0.00000 0.00000 -0.00000 0.00000 3.13129 D18 -3.12288 -0.00001 -0.00016 -0.00000 -0.00016 -3.12304 D19 0.01329 0.00000 -0.00002 -0.00000 -0.00002 0.01327 D20 -0.84804 0.00000 -0.00004 0.00000 -0.00004 -0.84808 D21 -2.99708 0.00000 -0.00003 0.00000 -0.00003 -2.99711 D22 1.21209 0.00000 -0.00003 0.00000 -0.00003 1.21206 D23 2.26784 -0.00000 -0.00002 0.00000 -0.00002 2.26782 D24 0.11880 -0.00000 -0.00001 0.00000 -0.00001 0.11879 D25 -1.95522 -0.00000 -0.00000 0.00000 -0.00000 -1.95522 D26 -0.00523 0.00000 0.00003 0.00000 0.00004 -0.00520 D27 -3.13376 0.00000 0.00009 0.00000 0.00009 -3.13366 D28 -0.00257 -0.00000 0.00001 -0.00000 0.00001 -0.00257 D29 -3.13410 -0.00000 -0.00005 -0.00000 -0.00005 -3.13415 D30 1.16589 -0.00000 -0.00025 0.00000 -0.00025 1.16564 D31 -1.33656 -0.00000 -0.00035 0.00000 -0.00035 -1.33690 D32 -2.64161 0.00000 -0.00016 0.00000 -0.00015 -2.64177 D33 -3.01026 -0.00000 -0.00023 0.00000 -0.00022 -3.01048 D34 0.77048 -0.00000 -0.00033 0.00000 -0.00032 0.77016 D35 -0.53457 0.00000 -0.00014 0.00000 -0.00013 -0.53471 D36 -0.91075 -0.00000 -0.00026 0.00000 -0.00025 -0.91100 D37 2.86999 -0.00000 -0.00036 0.00001 -0.00035 2.86964 D38 1.56494 0.00000 -0.00016 0.00000 -0.00016 1.56478 D39 -0.03812 0.00001 0.00030 0.00001 0.00031 -0.03781 D40 -2.58636 0.00001 0.00038 0.00000 0.00039 -2.58597 D41 2.45158 0.00000 0.00039 0.00000 0.00039 2.45197 D42 -0.09665 0.00001 0.00047 0.00000 0.00047 -0.09619 D43 0.07630 -0.00000 -0.00022 -0.00000 -0.00022 0.07608 D44 2.66685 -0.00000 -0.00021 0.00000 -0.00021 2.66664 D45 -2.38850 -0.00001 -0.00028 -0.00000 -0.00028 -2.38878 D46 0.20204 -0.00001 -0.00027 0.00000 -0.00027 0.20177 D47 -2.91246 0.00000 -0.00002 0.00000 -0.00002 -2.91248 D48 0.24613 -0.00000 0.00002 0.00000 0.00002 0.24615 D49 -0.29176 0.00000 -0.00005 0.00000 -0.00005 -0.29181 D50 2.86683 -0.00000 -0.00001 0.00000 -0.00000 2.86682 D51 2.25867 0.00000 0.00006 0.00000 0.00006 2.25873 D52 -0.86592 0.00000 0.00010 0.00000 0.00010 -0.86582 D53 0.08910 0.00000 0.00012 0.00000 0.00012 0.08922 D54 3.10439 -0.00000 -0.00003 -0.00000 -0.00003 3.10436 D55 -2.48454 0.00000 0.00022 -0.00000 0.00021 -2.48433 D56 0.53075 0.00000 0.00006 -0.00000 0.00006 0.53081 D57 1.25459 0.00000 0.00027 -0.00000 0.00027 1.25486 D58 -2.01330 0.00000 0.00011 -0.00000 0.00011 -2.01319 D59 -0.21480 -0.00000 -0.00002 -0.00000 -0.00002 -0.21482 D60 -2.55931 -0.00000 -0.00002 0.00000 -0.00002 -2.55933 D61 2.28506 0.00000 -0.00001 -0.00000 -0.00001 2.28505 D62 -0.05946 0.00000 -0.00001 0.00000 -0.00001 -0.05946 D63 3.13486 -0.00000 0.00003 0.00000 0.00003 3.13489 D64 -0.20091 0.00000 0.00003 -0.00000 0.00003 -0.20088 D65 -0.02394 0.00000 -0.00001 0.00000 -0.00001 -0.02395 D66 2.92348 0.00000 -0.00001 0.00000 -0.00001 2.92347 D67 -2.82824 -0.00000 -0.00002 -0.00000 -0.00002 -2.82827 D68 0.50641 -0.00000 -0.00003 -0.00000 -0.00003 0.50638 D69 0.50365 -0.00000 -0.00003 -0.00000 -0.00003 0.50363 D70 -2.44488 -0.00000 -0.00003 -0.00000 -0.00004 -2.44492 D71 -0.26880 0.00000 0.00003 -0.00000 0.00003 -0.26877 D72 2.66659 -0.00000 0.00002 0.00000 0.00003 2.66662 D73 2.75197 -0.00000 -0.00021 0.00000 -0.00021 2.75176 D74 -0.25901 -0.00000 -0.00006 0.00000 -0.00005 -0.25906 D75 -0.08328 0.00000 0.00105 0.00001 0.00105 -0.08222 D76 3.04361 0.00000 0.00098 0.00001 0.00099 3.04460 D77 1.24583 0.00000 0.00099 0.00000 0.00100 1.24682 D78 -1.91047 0.00000 0.00092 0.00001 0.00093 -1.90954 D79 -2.69708 0.00000 0.00104 0.00000 0.00104 -2.69605 D80 0.42980 0.00000 0.00097 0.00001 0.00097 0.43078 D81 0.00913 0.00000 -0.00004 -0.00000 -0.00004 0.00909 D82 3.13976 0.00000 0.00002 -0.00000 0.00002 3.13977 D83 -3.12014 0.00000 -0.00004 0.00000 -0.00004 -3.12018 D84 0.01048 0.00000 0.00002 0.00000 0.00002 0.01050 D85 -2.95161 -0.00000 -0.00080 0.00001 -0.00079 -2.95240 D86 0.19072 -0.00000 -0.00082 0.00001 -0.00081 0.18991 D87 0.20140 -0.00000 -0.00086 0.00001 -0.00085 0.20055 D88 -2.93945 -0.00000 -0.00089 0.00001 -0.00088 -2.94032 D89 -3.13178 -0.00000 -0.00004 -0.00000 -0.00004 -3.13182 D90 0.02288 -0.00000 -0.00009 -0.00000 -0.00009 0.02279 D91 0.00907 0.00000 -0.00002 0.00000 -0.00002 0.00906 D92 -3.11945 -0.00000 -0.00007 0.00000 -0.00007 -3.11952 D93 3.13369 0.00000 0.00005 0.00000 0.00005 3.13374 D94 -0.00708 0.00000 0.00004 0.00000 0.00004 -0.00704 D95 -0.00718 0.00000 0.00003 0.00000 0.00003 -0.00715 D96 3.13524 -0.00000 0.00002 -0.00000 0.00002 3.13525 D97 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13998 -0.00000 -0.00002 0.00000 -0.00002 -3.14000 D99 3.12396 -0.00000 0.00005 -0.00000 0.00005 3.12401 D100 -0.01126 0.00000 0.00003 0.00000 0.00003 -0.01123 D101 -0.00155 0.00000 0.00001 0.00000 0.00001 -0.00153 D102 -3.13954 -0.00000 -0.00001 0.00000 -0.00001 -3.13956 D103 3.13370 0.00000 0.00003 -0.00000 0.00003 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D107 3.14140 0.00000 0.00003 0.00000 0.00003 3.14143 D108 -0.00189 0.00000 0.00003 -0.00000 0.00003 -0.00186 D109 0.00101 -0.00000 -0.00002 -0.00000 -0.00002 0.00099 D110 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D111 -3.13887 -0.00000 -0.00002 -0.00000 -0.00002 -3.13890 D112 0.00189 0.00000 -0.00001 0.00000 -0.00001 0.00188 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004051 0.000006 NO RMS Displacement 0.000811 0.000004 NO Predicted change in Energy=-2.588284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678199 5.265773 7.283575 2 9 0 -1.111009 8.030023 3.892781 3 9 0 3.897605 9.709766 3.962313 4 8 0 3.114811 5.645534 4.846765 5 1 0 3.305208 5.419894 3.914583 6 7 0 5.271681 7.433087 0.934574 7 7 0 4.407499 6.016296 2.458065 8 7 0 4.979570 7.079146 3.073173 9 7 0 2.051280 7.512393 8.467069 10 7 0 -0.486807 9.388465 15.400572 11 6 0 4.606340 6.279146 1.178530 12 6 0 5.483541 7.910196 2.148494 13 6 0 4.950067 7.183742 4.521711 14 6 0 3.545546 6.938744 5.042110 15 6 0 2.435122 8.036280 4.933714 16 6 0 1.072693 7.564840 4.587333 17 6 0 0.123254 8.443652 4.216096 18 6 0 0.363719 9.863873 4.398345 19 6 0 1.651402 10.255475 4.347541 20 6 0 2.672423 9.404201 4.442848 21 6 0 3.087084 7.561458 6.294311 22 6 0 2.307763 6.889515 7.353871 23 6 0 1.028160 5.482492 8.855849 24 6 0 1.325800 6.727923 9.335114 25 6 0 0.937908 7.282065 10.646777 26 6 0 0.400876 6.469989 11.652993 27 6 0 0.030719 7.006953 12.875398 28 6 0 0.199827 8.375819 13.111734 29 6 0 0.742267 9.196088 12.116952 30 6 0 1.107069 8.648739 10.896907 31 6 0 -0.179947 8.936381 14.377787 32 1 0 4.258697 5.613559 0.402096 33 1 0 5.981553 8.834219 2.400722 34 1 0 0.846881 6.508629 4.651966 35 1 0 -0.458147 10.489162 4.741353 36 1 0 3.722801 8.338670 6.706018 37 1 0 0.461528 4.693800 9.328508 38 1 0 0.278844 5.404567 11.491304 39 1 0 -0.383019 6.371465 13.650064 40 1 0 0.873913 10.256047 12.302665 41 1 0 1.528036 9.277151 10.121257 42 1 0 5.324972 8.165683 4.797659 43 1 0 5.599269 6.415094 4.949505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188279 0.000000 3 F 5.975418 5.283236 0.000000 4 O 2.854139 4.945040 4.232376 0.000000 5 H 3.744465 5.129934 4.330845 0.977819 0.000000 6 N 7.610530 7.060174 4.029710 4.811723 4.098831 7 N 5.594453 6.047101 4.020507 2.741240 1.921506 8 N 5.649323 6.218607 2.980164 2.945879 2.502914 9 N 2.566544 5.584991 5.341366 4.209852 5.164883 10 N 9.357857 11.604493 12.253982 11.762824 12.730157 11 C 6.846350 6.566644 4.474473 4.010246 3.149165 12 C 6.916838 6.822388 3.007256 4.245026 3.750441 13 C 4.691653 6.152104 2.793099 2.416590 2.487031 14 C 3.363031 4.918877 2.994741 1.376983 1.906826 15 C 3.710860 3.695758 2.425496 2.487007 2.939584 16 C 3.594728 2.338236 3.601595 2.814478 3.168204 17 C 4.682541 1.341278 3.989132 4.144468 4.399870 18 C 5.585242 2.406953 3.564018 5.056082 5.351199 19 C 5.789485 3.576361 2.343421 4.862339 5.128876 20 C 5.117107 4.062671 1.351057 3.806104 4.068683 21 C 2.869454 4.859103 3.272673 2.401442 3.208891 22 C 1.742937 4.996789 4.688719 2.912798 3.870838 23 C 1.715099 5.974780 7.074621 4.522548 5.441046 24 C 2.543793 6.103482 6.661274 4.951505 5.917023 25 C 3.990563 7.097462 7.702961 6.407595 7.375245 26 C 4.708875 8.058560 9.048195 7.373595 8.331917 27 C 6.083945 9.112499 10.084696 8.707699 9.671466 28 C 6.769447 9.318099 9.958157 9.179395 10.147339 29 C 6.299593 8.510659 8.758890 8.431548 9.386542 30 C 4.982652 7.372955 7.549932 7.046594 8.000632 31 C 8.200849 10.565213 11.211899 10.607803 11.575433 32 H 7.357627 6.845284 5.439159 4.589617 3.644751 33 H 7.422595 7.292284 2.747361 4.936502 4.594803 34 H 3.026738 2.593131 4.475468 2.434417 2.787912 35 H 6.189560 2.682102 4.492987 6.019790 6.367407 36 H 3.735862 5.601365 3.072195 3.328582 4.060265 37 H 2.447283 6.568894 8.109414 5.294499 6.158272 38 H 4.436490 8.158570 9.397653 7.228462 8.158788 39 H 6.782577 9.923978 11.104977 9.500518 10.454095 40 H 7.123270 8.923074 8.888341 9.048143 9.982960 41 H 4.915907 6.878503 6.613214 6.597481 7.520610 42 H 5.280928 6.500697 2.262603 3.352369 3.521169 43 H 4.705700 6.982298 3.837327 2.602943 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625572 6.152780 0.000000 10 N 15.692316 14.241989 13.681338 7.618071 0.000000 11 C 1.354169 1.321302 2.090209 7.821255 15.423180 12 C 1.321408 2.200126 1.341515 7.201601 14.609857 13 C 3.610147 2.432271 1.452609 4.906814 12.360017 14 C 4.482830 2.875962 2.439846 3.780509 11.382388 15 C 4.939942 3.754922 3.294227 3.592547 10.950854 16 C 5.567002 4.248847 4.218088 4.001592 11.076271 17 C 6.188371 5.228526 5.172229 4.759758 11.240879 18 C 6.480318 5.909373 5.551294 4.993179 11.045289 19 C 5.720195 5.397853 4.773863 4.965371 11.291286 20 C 4.790555 4.292755 3.550326 4.489890 11.404065 21 C 5.789277 4.341406 3.766943 2.407524 9.951615 22 C 7.091379 5.398177 5.049642 1.301142 8.877149 23 C 9.195591 7.255103 7.183473 2.306171 7.770789 24 C 9.307863 7.569484 7.258464 1.376669 6.866863 25 C 10.636319 8.983053 8.586949 2.458409 5.391224 26 C 11.812570 10.040197 9.744168 3.736382 4.832167 27 C 13.047320 11.342770 10.980891 4.875603 3.509407 28 C 13.224813 11.694978 11.193749 5.074081 2.595322 29 C 12.193004 10.809213 10.209119 4.227291 3.511381 30 C 10.865997 9.435923 8.869651 2.843753 4.834318 31 C 14.584243 13.101578 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574500 16.177887 33 H 2.148646 3.228254 2.129892 7.348118 14.530760 34 H 5.852562 4.211128 4.460627 4.124698 11.207351 35 H 7.527423 6.992456 6.631727 5.388816 10.715937 36 H 6.043896 4.889513 4.045174 2.564764 9.716900 37 H 10.054819 8.032600 8.076620 3.348709 7.733640 38 H 11.852758 9.950850 9.786009 4.090288 5.633830 39 H 13.956588 12.179328 11.879764 5.838746 3.489604 40 H 12.511713 11.286180 10.589270 4.860620 3.493034 41 H 10.090124 8.811866 8.149834 2.474771 5.651828 42 H 3.932298 3.306859 2.067298 4.960687 12.152931 43 H 4.154912 2.790453 2.084614 5.115227 12.454158 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060493 3.615599 1.517734 0.000000 15 C 4.680076 4.131126 2.687288 1.565049 0.000000 16 C 5.075393 5.052008 3.896610 2.591105 1.482717 17 C 5.831806 5.769942 4.997889 3.828725 2.454722 18 C 6.420071 5.923788 5.313465 4.369764 2.813792 19 C 5.880942 5.002142 4.510772 3.882127 2.425416 20 C 4.915463 3.924091 3.181873 2.683270 1.472572 21 C 5.488505 4.801294 2.599132 1.471723 1.581687 22 C 6.617465 6.182500 3.884516 2.622741 2.681128 23 C 8.507600 8.410278 6.087722 4.796093 4.887179 24 C 8.803023 8.386423 6.042510 4.837521 4.723846 25 C 10.203477 9.658061 7.322808 6.191118 5.953955 26 C 11.288787 10.873968 8.488802 7.335697 7.193061 27 C 12.581047 12.067129 9.696150 8.585981 8.361281 28 C 12.892430 12.178960 9.888090 8.853127 8.484801 29 C 11.961968 11.113206 8.913069 7.937718 7.470597 30 C 10.597487 9.809877 7.586697 6.568783 6.139911 31 C 14.289501 13.516056 11.248601 10.248158 9.840696 32 H 1.080144 3.134436 4.462588 4.877953 5.452574 33 H 3.148550 1.079562 2.878651 4.062498 4.430568 34 H 5.123569 5.452557 4.160394 2.760436 2.221623 35 H 7.487789 6.976936 6.342147 5.359616 3.797978 36 H 5.964513 4.904572 2.758847 2.181698 2.211475 37 H 9.279813 9.333725 7.032218 5.737957 5.863570 38 H 11.218085 10.984314 8.576772 7.390342 7.387655 39 H 13.432847 13.002704 10.603227 9.479045 9.310654 40 H 12.389234 11.395564 9.305769 8.417707 7.852781 41 H 9.921510 9.004417 6.888220 5.944429 5.410468 42 H 4.144098 2.666176 1.086697 2.175199 2.895943 43 H 3.901877 3.177167 1.093293 2.121453 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733557 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038876 3.620610 2.644912 22 C 3.104061 4.127112 4.621823 4.560539 3.864023 23 C 4.749567 5.578049 6.285485 6.595046 6.128456 24 C 4.827621 5.531202 5.927181 6.117641 5.736734 25 C 6.067536 6.585333 6.785155 7.002187 6.782384 26 C 7.181475 7.699341 8.009354 8.322460 8.108989 27 C 8.371916 8.778165 8.951722 9.268434 9.156053 28 C 8.607264 8.896226 8.841059 9.080268 9.073086 29 C 7.711375 7.960707 7.756682 7.893831 7.915850 30 C 6.402089 6.755974 6.652851 6.765508 6.684006 31 C 9.965101 10.178147 10.037185 10.281036 10.346878 32 H 5.610199 6.297453 7.014701 6.626605 5.763064 33 H 5.521730 6.145551 6.050681 4.955833 3.930076 34 H 1.082012 2.111381 3.399328 3.844318 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351441 3.677941 2.713040 37 H 5.576301 6.349218 7.144629 7.560295 7.137618 38 H 7.277486 7.885994 8.378705 8.743488 8.450268 39 H 9.256151 9.672126 9.917098 10.284033 10.163957 40 H 8.173644 8.321109 7.930471 7.993027 8.107835 41 H 5.810650 6.126912 5.869548 5.857314 5.793970 42 H 4.299666 5.241503 5.259024 4.250288 2.948869 43 H 4.684334 5.885548 6.293555 5.540445 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212489 4.271561 2.795903 29 C 6.486395 5.518877 4.950487 3.764434 2.421399 30 C 5.127039 4.133963 3.767927 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315472 7.332215 9.050939 9.467973 10.897938 33 H 5.015766 6.466242 8.799934 8.613844 9.790044 34 H 2.970565 3.095083 4.331103 4.712678 6.045184 35 H 4.853018 5.237649 6.648679 6.199357 6.863561 36 H 1.085218 2.126522 4.476675 3.905415 4.939800 37 H 4.931871 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741017 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946887 6.154675 5.889921 4.632301 3.404501 41 H 4.474343 3.737273 4.031200 2.675347 2.145878 42 H 2.759203 4.155282 6.490841 6.216834 7.364733 43 H 3.071438 4.103664 6.084761 6.131392 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455465 3.722321 32 H 11.924719 13.243890 13.624956 12.745102 11.370407 33 H 11.060653 12.184834 12.180487 11.044735 9.796947 34 H 7.015325 8.278846 8.687506 7.934695 6.606592 35 H 8.041296 8.861572 8.658084 7.583699 6.612708 36 H 6.244975 7.312058 7.310672 6.236742 4.949924 37 H 2.926048 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727365 9.769089 8.696836 7.431344 43 H 8.483104 9.704578 9.981002 9.093772 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469396 4.163579 0.000000 34 H 10.076704 5.522956 6.069706 0.000000 35 H 9.764701 8.052905 7.048910 4.189956 0.000000 36 H 8.628137 6.888603 4.887034 3.979837 5.095572 37 H 6.626176 9.743987 9.777932 5.031117 7.448087 38 H 4.584320 11.783609 11.265970 6.951127 8.482812 39 H 2.673876 14.058044 13.157531 9.082798 9.814591 40 H 2.675495 13.214878 11.232010 8.519217 7.681286 41 H 4.599063 10.739670 8.923937 6.167806 5.861506 42 H 11.075963 5.193386 2.573587 4.777066 6.232671 43 H 11.342343 4.808172 3.534770 4.762612 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585497 2.283911 0.000000 39 H 8.303458 4.712076 2.456257 0.000000 40 H 6.566197 6.320939 4.954723 4.299458 0.000000 41 H 4.166725 4.772106 4.293533 4.954555 2.478841 42 H 2.497741 7.499043 8.825647 10.684823 8.972550 43 H 3.210392 6.966700 8.492539 10.558854 9.547296 41 42 43 41 H 0.000000 42 H 6.632705 0.000000 43 H 7.177278 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913480649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572528688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.001008 -0.000633 0.000457 Rot= 1.000000 0.000013 -0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2464 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1855 688. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 7 cycles NFock= 7 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 0.000001178 -0.000000232 0.000000132 2 9 -0.000000212 -0.000001733 0.000000055 3 9 -0.000000979 0.000000830 -0.000000050 4 8 0.000001179 0.000000464 -0.000000251 5 1 0.000001052 0.000000526 0.000000264 6 7 0.000000183 0.000001474 -0.000000001 7 7 0.000000749 0.000001024 -0.000000004 8 7 0.000000191 0.000001485 0.000000007 9 7 0.000000264 -0.000000066 0.000000033 10 7 -0.000000832 -0.000001111 -0.000000053 11 6 0.000000544 0.000000954 0.000000084 12 6 -0.000000274 0.000001574 -0.000000083 13 6 0.000000328 0.000001370 -0.000000065 14 6 -0.000000040 0.000000344 -0.000000031 15 6 0.000000076 0.000000316 0.000000141 16 6 0.000000012 -0.000000568 0.000000009 17 6 -0.000000490 -0.000001399 -0.000000126 18 6 -0.000001275 -0.000000738 0.000000041 19 6 -0.000001198 -0.000000652 0.000000019 20 6 -0.000001231 0.000000184 -0.000000267 21 6 0.000000019 0.000000572 -0.000000245 22 6 0.000000328 0.000000193 0.000000049 23 6 0.000001054 -0.000000573 0.000000071 24 6 0.000000353 -0.000000390 0.000000102 25 6 0.000000182 -0.000000550 0.000000012 26 6 0.000000707 -0.000000823 -0.000000017 27 6 0.000000274 -0.000001058 0.000000048 28 6 -0.000000313 -0.000000886 -0.000000077 29 6 -0.000000645 -0.000000447 -0.000000188 30 6 -0.000000591 -0.000000445 -0.000000053 31 6 -0.000000728 -0.000000883 0.000000188 32 1 0.000000954 0.000000873 0.000000055 33 1 -0.000000749 0.000001839 -0.000000017 34 1 0.000000529 -0.000000705 0.000000069 35 1 -0.000001542 -0.000001472 -0.000000037 36 1 -0.000000387 0.000000721 0.000000012 37 1 0.000001448 -0.000000745 0.000000132 38 1 0.000001163 -0.000000808 0.000000067 39 1 0.000000651 -0.000001097 0.000000056 40 1 -0.000001311 -0.000000482 -0.000000045 41 1 -0.000000814 -0.000000230 -0.000000016 42 1 -0.000000376 0.000001582 -0.000000053 43 1 0.000000570 0.000001769 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000076 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 72 DE= -2.60D-08 DEPred=-2.59D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.35D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00031 0.00258 0.00479 0.00922 0.01084 Eigenvalues --- 0.01294 0.01557 0.01594 0.01704 0.01823 Eigenvalues --- 0.01884 0.01909 0.01969 0.02039 0.02101 Eigenvalues --- 0.02134 0.02155 0.02164 0.02199 0.02207 Eigenvalues --- 0.02217 0.02236 0.02264 0.02330 0.02383 Eigenvalues --- 0.02498 0.02531 0.02587 0.02635 0.03053 Eigenvalues --- 0.03516 0.03717 0.04618 0.05112 0.05533 Eigenvalues --- 0.05767 0.05851 0.06388 0.06877 0.07381 Eigenvalues --- 0.08142 0.08497 0.09276 0.10154 0.11923 Eigenvalues --- 0.13037 0.15250 0.15817 0.15871 0.15992 Eigenvalues --- 0.15999 0.16006 0.16011 0.16056 0.16205 Eigenvalues --- 0.16559 0.17523 0.18402 0.20874 0.21076 Eigenvalues --- 0.22008 0.22532 0.22902 0.23354 0.23873 Eigenvalues --- 0.23946 0.24492 0.24651 0.24924 0.25035 Eigenvalues --- 0.25221 0.25421 0.25948 0.27026 0.27953 Eigenvalues --- 0.29460 0.30088 0.30773 0.31342 0.32984 Eigenvalues --- 0.33313 0.33765 0.34384 0.34922 0.34988 Eigenvalues --- 0.35103 0.35241 0.35306 0.35383 0.35413 Eigenvalues --- 0.35434 0.35560 0.35620 0.35800 0.36021 Eigenvalues --- 0.36073 0.36452 0.36625 0.40475 0.42357 Eigenvalues --- 0.42503 0.43190 0.44967 0.45861 0.46565 Eigenvalues --- 0.46806 0.47681 0.48225 0.49501 0.50115 Eigenvalues --- 0.51256 0.51384 0.52310 0.52792 0.53844 Eigenvalues --- 0.54688 0.56474 0.57472 0.58325 0.60875 Eigenvalues --- 0.64428 0.67857 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.20578749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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=T Rises=F RFO-DIIS coefs: 0.56746 0.01165 0.42089 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 -0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 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0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000008 0.000004 NO Predicted change in Energy=-5.973169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678207 5.265768 7.283577 2 9 0 -1.111012 8.030024 3.892803 3 9 0 3.897602 9.709765 3.962308 4 8 0 3.114814 5.645532 4.846762 5 1 0 3.305209 5.419893 3.914579 6 7 0 5.271680 7.433089 0.934568 7 7 0 4.407497 6.016299 2.458060 8 7 0 4.979568 7.079149 3.073167 9 7 0 2.051286 7.512389 8.467069 10 7 0 -0.486821 9.388473 15.400562 11 6 0 4.606338 6.279148 1.178525 12 6 0 5.483540 7.910198 2.148488 13 6 0 4.950068 7.183742 4.521706 14 6 0 3.545549 6.938742 5.042108 15 6 0 2.435125 8.036278 4.933717 16 6 0 1.072694 7.564839 4.587341 17 6 0 0.123253 8.443652 4.216112 18 6 0 0.363719 9.863872 4.398365 19 6 0 1.651402 10.255472 4.347553 20 6 0 2.672424 9.404199 4.442851 21 6 0 3.087090 7.561454 6.294311 22 6 0 2.307770 6.889511 7.353872 23 6 0 1.028166 5.482488 8.855850 24 6 0 1.325804 6.727921 9.335114 25 6 0 0.937909 7.282064 10.646775 26 6 0 0.400871 6.469991 11.652989 27 6 0 0.030711 7.006957 12.875393 28 6 0 0.199821 8.375823 13.111728 29 6 0 0.742267 9.196090 12.116946 30 6 0 1.107072 8.648739 10.896904 31 6 0 -0.179958 8.936388 14.377779 32 1 0 4.258694 5.613562 0.402091 33 1 0 5.981552 8.834220 2.400717 34 1 0 0.846882 6.508628 4.651972 35 1 0 -0.458144 10.489160 4.741384 36 1 0 3.722809 8.338665 6.706018 37 1 0 0.461533 4.693797 9.328509 38 1 0 0.278837 5.404569 11.491302 39 1 0 -0.383033 6.371471 13.650057 40 1 0 0.873915 10.256049 12.302659 41 1 0 1.528044 9.277149 10.121255 42 1 0 5.324972 8.165684 4.797654 43 1 0 5.599273 6.415095 4.949498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188275 0.000000 3 F 5.975420 5.283236 0.000000 4 O 2.854142 4.945043 4.232377 0.000000 5 H 3.744467 5.129938 4.330844 0.977818 0.000000 6 N 7.610534 7.060187 4.029709 4.811724 4.098832 7 N 5.594455 6.047108 4.020504 2.741240 1.921506 8 N 5.649325 6.218611 2.980162 2.945879 2.502914 9 N 2.566544 5.584978 5.341368 4.209854 5.164885 10 N 9.357857 11.604461 12.253980 11.762826 12.730158 11 C 6.846353 6.566656 4.474471 4.010247 3.149166 12 C 6.916841 6.822397 3.007255 4.245027 3.750442 13 C 4.691655 6.152106 2.793099 2.416590 2.487032 14 C 3.363033 4.918878 2.994742 1.376984 1.906826 15 C 3.710861 3.695758 2.425497 2.487007 2.939584 16 C 3.594727 2.338236 3.601595 2.814480 3.168206 17 C 4.682538 1.341278 3.989132 4.144471 4.399873 18 C 5.585238 2.406954 3.564018 5.056084 5.351202 19 C 5.789482 3.576360 2.343421 4.862339 5.128876 20 C 5.117108 4.062671 1.351057 3.806105 4.068683 21 C 2.869454 4.859100 3.272676 2.401443 3.208892 22 C 1.742937 4.996783 4.688721 2.912800 3.870839 23 C 1.715099 5.974768 7.074623 4.522551 5.441048 24 C 2.543793 6.103466 6.661275 4.951508 5.917025 25 C 3.990563 7.097440 7.702961 6.407597 7.375246 26 C 4.708875 8.058535 9.048196 7.373598 8.331920 27 C 6.083945 9.112470 10.084697 8.707703 9.671469 28 C 6.769447 9.318070 9.958156 9.179397 10.147340 29 C 6.299593 8.510634 8.758888 8.431549 9.386542 30 C 4.982652 7.372933 7.549931 7.046595 8.000632 31 C 8.200849 10.565182 11.211897 10.607805 11.575434 32 H 7.357630 6.845298 5.439156 4.589618 3.644752 33 H 7.422597 7.292292 2.747361 4.936503 4.594804 34 H 3.026738 2.593132 4.475468 2.434419 2.787914 35 H 6.189552 2.682103 4.492988 6.019790 6.367409 36 H 3.735862 5.601363 3.072200 3.328582 4.060265 37 H 2.447283 6.568881 8.109415 5.294502 6.158275 38 H 4.436491 8.158546 9.397655 7.228467 8.158792 39 H 6.782578 9.923948 11.104977 9.500522 10.454098 40 H 7.123270 8.923049 8.888338 9.048143 9.982960 41 H 4.915906 6.878484 6.613213 6.597481 7.520609 42 H 5.280929 6.500696 2.262603 3.352369 3.521169 43 H 4.705702 6.982300 3.837327 2.602944 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625572 6.152781 0.000000 10 N 15.692317 14.241989 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821257 15.423181 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906815 12.360020 14 C 4.482832 2.875962 2.439846 3.780510 11.382388 15 C 4.939946 3.754922 3.294226 3.592544 10.950847 16 C 5.567009 4.248850 4.218090 4.001585 11.076257 17 C 6.188382 5.228531 5.172232 4.759748 11.240854 18 C 6.480331 5.909378 5.551297 4.993166 11.045259 19 C 5.720204 5.397854 4.773864 4.965362 11.291266 20 C 4.790559 4.292754 3.550325 4.489887 11.404056 21 C 5.789280 4.341406 3.766943 2.407524 9.951615 22 C 7.091382 5.398178 5.049643 1.301142 8.877149 23 C 9.195594 7.255105 7.183475 2.306171 7.770789 24 C 9.307866 7.569485 7.258466 1.376669 6.866863 25 C 10.636322 8.983054 8.586950 2.458409 5.391224 26 C 11.812573 10.040200 9.744172 3.736382 4.832167 27 C 13.047323 11.342773 10.980894 4.875603 3.509407 28 C 13.224815 11.694979 11.193750 5.074081 2.595322 29 C 12.193004 10.809212 10.209118 4.227290 3.511381 30 C 10.865998 9.435923 8.869650 2.843752 4.834318 31 C 14.584244 13.101578 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574501 16.177886 33 H 2.148646 3.228253 2.129892 7.348119 14.530761 34 H 5.852568 4.211130 4.460629 4.124693 11.207339 35 H 7.527437 6.992461 6.631729 5.388797 10.715895 36 H 6.043898 4.889513 4.045174 2.564765 9.716901 37 H 10.054823 8.032603 8.076623 3.348709 7.733640 38 H 11.852763 9.950854 9.786014 4.090289 5.633830 39 H 13.956592 12.179332 11.879768 5.838747 3.489604 40 H 12.511712 11.286178 10.589268 4.860619 3.493035 41 H 10.090123 8.811864 8.149832 2.474770 5.651828 42 H 3.932298 3.306859 2.067297 4.960687 12.152934 43 H 4.154911 2.790454 2.084614 5.115229 12.454166 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615600 1.517734 0.000000 15 C 4.680079 4.131129 2.687286 1.565048 0.000000 16 C 5.075399 5.052013 3.896611 2.591105 1.482717 17 C 5.831815 5.769950 4.997890 3.828725 2.454723 18 C 6.420081 5.923796 5.313465 4.369764 2.813792 19 C 5.880947 5.002147 4.510771 3.882126 2.425414 20 C 4.915465 3.924094 3.181872 2.683269 1.472572 21 C 5.488506 4.801296 2.599132 1.471724 1.581687 22 C 6.617467 6.182502 3.884517 2.622742 2.681127 23 C 8.507603 8.410281 6.087724 4.796095 4.887177 24 C 8.803025 8.386425 6.042513 4.837522 4.723843 25 C 10.203479 9.658063 7.322811 6.191119 5.953951 26 C 11.288790 10.873971 8.488807 7.335699 7.193057 27 C 12.581049 12.067132 9.696155 8.585983 8.361276 28 C 12.892431 12.178962 9.888093 8.853128 8.484795 29 C 11.961967 11.113206 8.913070 7.937717 7.470590 30 C 10.597487 9.809877 7.586698 6.568783 6.139906 31 C 14.289502 13.516058 11.248605 10.248158 9.840689 32 H 1.080144 3.134436 4.462588 4.877954 5.452576 33 H 3.148549 1.079562 2.878651 4.062499 4.430569 34 H 5.123574 5.452561 4.160395 2.760436 2.221623 35 H 7.487800 6.976945 6.342145 5.359614 3.797977 36 H 5.964513 4.904573 2.758846 2.181698 2.211475 37 H 9.279816 9.333728 7.032220 5.737958 5.863569 38 H 11.218089 10.984319 8.576778 7.390345 7.387651 39 H 13.432850 13.002708 10.603233 9.479048 9.310649 40 H 12.389233 11.395562 9.305768 8.417705 7.852775 41 H 9.921508 9.004416 6.888218 5.944427 5.410463 42 H 4.144098 2.666176 1.086697 2.175199 2.895941 43 H 3.901876 3.177165 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104058 4.127106 4.621816 4.560534 3.864022 23 C 4.749562 5.578040 6.285474 6.595039 6.128455 24 C 4.827613 5.531189 5.927165 6.117630 5.736731 25 C 6.067526 6.585315 6.785135 7.002173 6.782379 26 C 7.181464 7.699322 8.009331 8.322445 8.108984 27 C 8.371904 8.778144 8.951696 9.268417 9.156046 28 C 8.607251 8.896204 8.841031 9.080249 9.073078 29 C 7.711363 7.960686 7.756657 7.893813 7.915842 30 C 6.402079 6.755956 6.652829 6.765492 6.683999 31 C 9.965087 10.178123 10.037156 10.281016 10.346870 32 H 5.610205 6.297463 7.014712 6.626611 5.763066 33 H 5.521734 6.145558 6.050689 4.955838 3.930079 34 H 1.082012 2.111381 3.399328 3.844316 3.429383 35 H 3.304367 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378066 4.351437 3.677939 2.713042 37 H 5.576296 6.349208 7.144618 7.560287 7.137616 38 H 7.277476 7.885976 8.378684 8.743474 8.450263 39 H 9.256138 9.672103 9.917071 10.284015 10.163950 40 H 8.173632 8.321089 7.930445 7.993009 8.107827 41 H 5.810641 6.126897 5.869528 5.857300 5.793963 42 H 4.299665 5.241501 5.259021 4.250284 2.948867 43 H 4.684334 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413123 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950488 3.764434 2.421399 30 C 5.127038 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315474 7.332217 9.050941 9.467975 10.897939 33 H 5.015767 6.466244 8.799937 8.613846 9.790046 34 H 2.970564 3.095081 4.331099 4.712672 6.045176 35 H 4.853012 5.237638 6.648662 6.199335 6.863532 36 H 1.085218 2.126522 4.476675 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741017 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946886 6.154674 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155282 6.490842 6.216836 7.364735 43 H 3.071437 4.103665 6.084764 6.131396 7.412079 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243892 13.624956 12.745102 11.370406 33 H 11.060656 12.184836 12.180488 11.044735 9.796946 34 H 7.015316 8.278836 8.687495 7.934686 6.606584 35 H 8.041263 8.861536 8.658046 7.583663 6.612676 36 H 6.244977 7.312060 7.310673 6.236742 4.949924 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609167 9.727369 9.769092 8.696836 7.431344 43 H 8.483112 9.704586 9.981009 9.093775 7.780789 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076693 5.522961 6.069709 0.000000 35 H 9.764660 8.052918 7.048917 4.189955 0.000000 36 H 8.628138 6.888604 4.887035 3.979837 5.095565 37 H 6.626176 9.743990 9.777935 5.031113 7.448070 38 H 4.584320 11.783613 11.265975 6.951119 8.482782 39 H 2.673876 14.058046 13.157535 9.082788 9.814553 40 H 2.675496 13.214876 11.232008 8.519208 7.681250 41 H 4.599063 10.739668 8.923935 6.167799 5.861478 42 H 11.075966 5.193386 2.573586 4.777065 6.232667 43 H 11.342350 4.808172 3.534768 4.762613 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585499 2.283910 0.000000 39 H 8.303461 4.712076 2.456257 0.000000 40 H 6.566197 6.320939 4.954723 4.299458 0.000000 41 H 4.166724 4.772107 4.293533 4.954555 2.478841 42 H 2.497739 7.499045 8.825653 10.684828 8.972548 43 H 3.210389 6.966704 8.492549 10.558864 9.547298 41 42 43 41 H 0.000000 42 H 6.632702 0.000000 43 H 7.177278 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916113441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575161413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000009 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2240 2157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2146 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001272 -0.000000084 0.000000116 2 9 -0.000000275 -0.000001778 -0.000000068 3 9 -0.000001175 0.000000814 -0.000000053 4 8 0.000001051 0.000000669 0.000000034 5 1 0.000001105 0.000000501 0.000000078 6 7 0.000000030 0.000001422 0.000000048 7 7 0.000000855 0.000001059 0.000000019 8 7 0.000000226 0.000001356 -0.000000047 9 7 0.000000139 0.000000050 -0.000000053 10 7 -0.000000764 -0.000001158 -0.000000093 11 6 0.000000555 0.000000947 -0.000000023 12 6 -0.000000227 0.000001653 0.000000068 13 6 0.000000204 0.000001465 -0.000000004 14 6 0.000000070 0.000000130 0.000000065 15 6 -0.000000111 0.000000462 -0.000000035 16 6 0.000000067 -0.000000730 0.000000078 17 6 -0.000000443 -0.000001226 0.000000142 18 6 -0.000001080 -0.000000987 -0.000000113 19 6 -0.000001450 -0.000000207 -0.000000075 20 6 -0.000000982 -0.000000091 -0.000000010 21 6 0.000000036 0.000000508 -0.000000169 22 6 0.000000378 0.000000010 -0.000000051 23 6 0.000000978 -0.000000557 0.000000006 24 6 0.000000479 -0.000000458 0.000000142 25 6 0.000000160 -0.000000528 0.000000052 26 6 0.000000675 -0.000000770 0.000000055 27 6 0.000000356 -0.000001052 -0.000000005 28 6 -0.000000290 -0.000000881 -0.000000092 29 6 -0.000000705 -0.000000518 -0.000000163 30 6 -0.000000604 -0.000000412 -0.000000090 31 6 -0.000000781 -0.000000836 0.000000282 32 1 0.000000967 0.000000852 0.000000016 33 1 -0.000000710 0.000001853 -0.000000077 34 1 0.000000527 -0.000000719 0.000000044 35 1 -0.000001570 -0.000001384 -0.000000184 36 1 -0.000000406 0.000000764 0.000000006 37 1 0.000001455 -0.000000784 0.000000139 38 1 0.000001188 -0.000000857 0.000000059 39 1 0.000000690 -0.000001111 0.000000100 40 1 -0.000001326 -0.000000458 -0.000000040 41 1 -0.000000836 -0.000000214 -0.000000053 42 1 -0.000000338 0.000001555 -0.000000057 43 1 0.000000607 0.000001728 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 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 0.000000284 RMS 0.000000079 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 73 DE= 1.27D-11 DEPred=-5.97D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00103 0.00203 0.00375 0.00911 0.01056 Eigenvalues --- 0.01257 0.01550 0.01570 0.01719 0.01820 Eigenvalues --- 0.01878 0.01910 0.01960 0.02061 0.02101 Eigenvalues --- 0.02130 0.02155 0.02163 0.02196 0.02205 Eigenvalues --- 0.02215 0.02240 0.02268 0.02298 0.02381 Eigenvalues --- 0.02496 0.02527 0.02583 0.02622 0.03020 Eigenvalues --- 0.03542 0.03873 0.04665 0.05098 0.05454 Eigenvalues --- 0.05698 0.05844 0.06352 0.06873 0.07378 Eigenvalues --- 0.08185 0.08492 0.09244 0.09966 0.11837 Eigenvalues --- 0.13005 0.15271 0.15776 0.15886 0.15963 Eigenvalues --- 0.15998 0.16006 0.16011 0.16047 0.16210 Eigenvalues --- 0.16554 0.17416 0.18269 0.20867 0.21350 Eigenvalues --- 0.22012 0.22528 0.22922 0.23336 0.23885 Eigenvalues --- 0.23923 0.24508 0.24536 0.24903 0.25027 Eigenvalues --- 0.25147 0.25472 0.25945 0.27085 0.27919 Eigenvalues --- 0.29301 0.30108 0.30929 0.31306 0.32907 Eigenvalues --- 0.33342 0.33816 0.34349 0.34920 0.34974 Eigenvalues --- 0.35136 0.35220 0.35312 0.35382 0.35419 Eigenvalues --- 0.35433 0.35561 0.35595 0.35800 0.35951 Eigenvalues --- 0.36073 0.36368 0.36608 0.40058 0.42283 Eigenvalues --- 0.42457 0.42899 0.44951 0.45864 0.46566 Eigenvalues --- 0.46714 0.47747 0.48199 0.49198 0.50205 Eigenvalues --- 0.51099 0.51483 0.52473 0.52891 0.53819 Eigenvalues --- 0.54585 0.56502 0.57525 0.58245 0.60916 Eigenvalues --- 0.64460 0.67618 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.20896493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02583021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00001 0.00001 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80192 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78275 R25 2.98895 0.00000 0.00000 0.00001 0.00001 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74372 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87743 0.00000 0.00000 0.00000 0.00000 1.87743 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01179 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00001 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0.00000 -0.00004 -0.00004 1.24679 D78 -1.90954 -0.00000 0.00000 -0.00004 -0.00004 -1.90957 D79 -2.69604 -0.00000 0.00000 -0.00004 -0.00004 -2.69609 D80 0.43078 -0.00000 0.00000 -0.00004 -0.00004 0.43074 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95241 0.00000 0.00000 0.00006 0.00006 -2.95235 D86 0.18991 0.00000 0.00000 0.00005 0.00005 0.18996 D87 0.20055 0.00000 0.00000 0.00006 0.00006 0.20060 D88 -2.94033 0.00000 0.00000 0.00005 0.00005 -2.94027 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00001 0.00001 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00001 -0.00001 3.12400 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.358284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678114 5.265804 7.283551 2 9 0 -1.110985 8.030013 3.892659 3 9 0 3.897630 9.709778 3.962373 4 8 0 3.114798 5.645540 4.846772 5 1 0 3.305221 5.419887 3.914598 6 7 0 5.271676 7.433089 0.934598 7 7 0 4.407541 6.016274 2.458094 8 7 0 4.979577 7.079144 3.073198 9 7 0 2.051262 7.512398 8.467073 10 7 0 -0.486712 9.388428 15.400630 11 6 0 4.606374 6.279126 1.178559 12 6 0 5.483517 7.910210 2.148517 13 6 0 4.950062 7.183742 4.521735 14 6 0 3.545535 6.938748 5.042120 15 6 0 2.435111 8.036286 4.933701 16 6 0 1.072693 7.564843 4.587289 17 6 0 0.123266 8.443649 4.216009 18 6 0 0.363723 9.863871 4.398247 19 6 0 1.651408 10.255483 4.347487 20 6 0 2.672423 9.404206 4.442844 21 6 0 3.087053 7.561466 6.294311 22 6 0 2.307723 6.889527 7.353866 23 6 0 1.028088 5.482519 8.855831 24 6 0 1.325767 6.727936 9.335112 25 6 0 0.937900 7.282068 10.646786 26 6 0 0.400910 6.469979 11.653014 27 6 0 0.030776 7.006934 12.875431 28 6 0 0.199868 8.375802 13.111767 29 6 0 0.742268 9.196084 12.116972 30 6 0 1.107044 8.648744 10.896915 31 6 0 -0.179879 8.936354 14.377833 32 1 0 4.258754 5.613526 0.402126 33 1 0 5.981497 8.834250 2.400744 34 1 0 0.846879 6.508633 4.651926 35 1 0 -0.458159 10.489163 4.741211 36 1 0 3.722764 8.338681 6.706023 37 1 0 0.461436 4.693839 9.328482 38 1 0 0.278896 5.404555 11.491326 39 1 0 -0.382929 6.371437 13.650107 40 1 0 0.873903 10.256044 12.302685 41 1 0 1.527982 9.277165 10.121255 42 1 0 5.324967 8.165682 4.797687 43 1 0 5.599257 6.415092 4.949535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188263 0.000000 3 F 5.975397 5.283246 0.000000 4 O 2.854147 4.945027 4.232377 0.000000 5 H 3.744471 5.129924 4.330865 0.977818 0.000000 6 N 7.610520 7.060086 4.029731 4.811711 4.098821 7 N 5.594462 6.047087 4.020552 2.741242 1.921507 8 N 5.649330 6.218571 2.980180 2.945876 2.502909 9 N 2.566545 5.585069 5.341336 4.209852 5.164886 10 N 9.357857 11.604672 12.253957 11.762824 12.730162 11 C 6.846346 6.566593 4.474518 4.010239 3.149159 12 C 6.916830 6.822305 3.007250 4.245013 3.750429 13 C 4.691668 6.152089 2.793091 2.416590 2.487026 14 C 3.363037 4.918872 2.994733 1.376983 1.906828 15 C 3.710850 3.695755 2.425492 2.487006 2.939593 16 C 3.594710 2.338236 3.601601 2.814471 3.168206 17 C 4.682528 1.341278 3.989139 4.144459 4.399866 18 C 5.585233 2.406953 3.564018 5.056076 5.351198 19 C 5.789480 3.576367 2.343420 4.862342 5.128886 20 C 5.117092 4.062670 1.351058 3.806103 4.068694 21 C 2.869454 4.859115 3.272646 2.401440 3.208892 22 C 1.742937 4.996822 4.688692 2.912798 3.870840 23 C 1.715098 5.974817 7.074596 4.522553 5.441051 24 C 2.543793 6.103562 6.661245 4.951506 5.917027 25 C 3.990563 7.097576 7.702932 6.407595 7.375248 26 C 4.708874 8.058699 9.048165 7.373589 8.331914 27 C 6.083945 9.112656 10.084668 8.707696 9.671465 28 C 6.769446 9.318253 9.958129 9.179395 10.147342 29 C 6.299592 8.510792 8.758862 8.431552 9.386550 30 C 4.982651 7.373065 7.549903 7.046598 8.000641 31 C 8.200849 10.565382 11.211872 10.607803 11.575438 32 H 7.357624 6.845242 5.439214 4.589612 3.644747 33 H 7.422582 7.292182 2.747315 4.936486 4.594789 34 H 3.026718 2.593129 4.475477 2.434410 2.787914 35 H 6.189559 2.682097 4.492987 6.019789 6.367408 36 H 3.735868 5.601377 3.072149 3.328580 4.060265 37 H 2.447284 6.568923 8.109390 5.294507 6.158280 38 H 4.436489 8.158709 9.397622 7.228452 8.158779 39 H 6.782577 9.924148 11.104949 9.500512 10.454091 40 H 7.123269 8.923202 8.888315 9.048149 9.982972 41 H 4.915905 6.878586 6.613185 6.597489 7.520623 42 H 5.280942 6.500690 2.262581 3.352368 3.521166 43 H 4.705726 6.982286 3.837314 2.602942 2.706313 6 7 8 9 10 6 N 0.000000 7 N 2.252807 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192408 6.625577 6.152774 0.000000 10 N 15.692306 14.241994 13.681326 7.618072 0.000000 11 C 1.354170 1.321301 2.090208 7.821253 15.423184 12 C 1.321408 2.200126 1.341514 7.201582 14.609835 13 C 3.610148 2.432268 1.452609 4.906806 12.359996 14 C 4.482820 2.875970 2.439844 3.780507 11.382385 15 C 4.939917 3.754938 3.294222 3.592564 10.950888 16 C 5.566954 4.248853 4.218070 4.001634 11.076351 17 C 6.188297 5.228521 5.172199 4.759826 11.241016 18 C 6.480244 5.909371 5.551267 4.993251 11.045439 19 C 5.720145 5.397867 4.773851 4.965419 11.291382 20 C 4.790533 4.292779 3.550324 4.489899 11.404099 21 C 5.789265 4.341413 3.766942 2.407523 9.951615 22 C 7.091366 5.398183 5.049640 1.301143 8.877150 23 C 9.195580 7.255110 7.183475 2.306171 7.770788 24 C 9.307851 7.569490 7.258460 1.376668 6.866863 25 C 10.636307 8.983058 8.586942 2.458409 5.391225 26 C 11.812552 10.040194 9.744153 3.736377 4.832168 27 C 13.047304 11.342768 10.980875 4.875600 3.509407 28 C 13.224802 11.694983 11.193739 5.074081 2.595323 29 C 12.192997 10.809224 10.209116 4.227295 3.511382 30 C 10.865990 9.435936 8.869651 2.843758 4.834319 31 C 14.584233 13.101583 12.564394 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177901 33 H 2.148647 3.228254 2.129891 7.348088 14.530722 34 H 5.852519 4.211132 4.460612 4.124734 11.207423 35 H 7.527344 6.992453 6.631702 5.388912 10.716140 36 H 6.043887 4.889519 4.045173 2.564754 9.716886 37 H 10.054810 8.032610 8.076625 3.348709 7.733636 38 H 11.852734 9.950838 9.785986 4.090280 5.633832 39 H 13.956569 12.179322 11.879744 5.838742 3.489604 40 H 12.511710 11.286196 10.589272 4.860626 3.493035 41 H 10.090121 8.811885 8.149841 2.474781 5.651829 42 H 3.932301 3.306860 2.067298 4.960677 12.152906 43 H 4.154919 2.790434 2.084612 5.115215 12.454122 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480414 2.538601 0.000000 14 C 4.060491 3.615584 1.517734 0.000000 15 C 4.680074 4.131092 2.687289 1.565051 0.000000 16 C 5.075373 5.051955 3.896604 2.591102 1.482715 17 C 5.831768 5.769867 4.997878 3.828721 2.454721 18 C 6.420037 5.923712 5.313459 4.369764 2.813792 19 C 5.880931 5.002083 4.510773 3.882133 2.425422 20 C 4.915470 3.924055 3.181874 2.683269 1.472570 21 C 5.488502 4.801278 2.599134 1.471722 1.581690 22 C 6.617462 6.182484 3.884517 2.622741 2.681134 23 C 8.507598 8.410266 6.087726 4.796095 4.887181 24 C 8.803021 8.386406 6.042505 4.837520 4.723859 25 C 10.203476 9.658042 7.322797 6.191116 5.953975 26 C 11.288781 10.873942 8.488779 7.335689 7.193083 27 C 12.581043 12.067103 9.696126 8.585974 8.361308 28 C 12.892432 12.178939 9.888073 8.853124 8.484829 29 C 11.961975 11.113190 8.913061 7.937720 7.470624 30 C 10.597493 9.809863 7.586694 6.568786 6.139933 31 C 14.289504 13.516035 11.248582 10.248155 9.840728 32 H 1.080144 3.134435 4.462585 4.877955 5.452579 33 H 3.148549 1.079562 2.878653 4.062475 4.430517 34 H 5.123550 5.452512 4.160388 2.760433 2.221622 35 H 7.487750 6.976860 6.342147 5.359623 3.797983 36 H 5.964511 4.904558 2.758850 2.181696 2.211474 37 H 9.279812 9.333716 7.032226 5.737961 5.863570 38 H 11.218071 10.984282 8.576741 7.390327 7.387673 39 H 13.432839 13.002675 10.603197 9.479035 9.310681 40 H 12.389246 11.395552 9.305767 8.417712 7.852810 41 H 9.921520 9.004409 6.888227 5.944437 5.410488 42 H 4.144100 2.666178 1.086697 2.175199 2.895947 43 H 3.901867 3.177180 1.093293 2.121453 3.555326 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413277 1.451917 0.000000 19 C 2.762600 2.373867 1.346873 0.000000 20 C 2.441978 2.733555 2.354438 1.332756 0.000000 21 C 2.640376 3.725805 4.038893 3.620625 2.644908 22 C 3.104077 4.127141 4.621855 4.560561 3.864021 23 C 4.749580 5.578077 6.285514 6.595064 6.128451 24 C 4.827658 5.531266 5.927247 6.117682 5.736740 25 C 6.067589 6.585423 6.785251 7.002246 6.782399 26 C 7.181538 7.699448 8.009465 8.322529 8.109007 27 C 8.371986 8.778286 8.951849 9.268514 9.156077 28 C 8.607334 8.896346 8.841189 9.080350 9.073112 29 C 7.711436 7.960812 7.756800 7.893906 7.915873 30 C 6.402141 6.756063 6.652950 6.765571 6.684023 31 C 9.965176 10.178277 10.037327 10.281126 10.346909 32 H 5.610189 6.297425 7.014677 6.626605 5.763081 33 H 5.521660 6.145456 6.050580 4.955743 3.930012 34 H 1.082012 2.111381 3.399326 3.844325 3.429383 35 H 3.304368 2.190439 1.088166 2.158680 3.326666 36 H 3.480048 4.378079 4.351458 3.677952 2.713030 37 H 5.576309 6.349238 7.144649 7.560306 7.137611 38 H 7.277546 7.886098 8.378811 8.743553 8.450282 39 H 9.256226 9.672254 9.917232 10.284117 10.163983 40 H 8.173703 8.321212 7.930588 7.993102 8.107861 41 H 5.810690 6.126982 5.869629 5.857366 5.793983 42 H 4.299664 5.241498 5.259024 4.250292 2.948871 43 H 4.684328 5.885540 6.293553 5.540449 4.214012 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888796 2.423435 0.000000 24 C 3.611561 2.217135 1.367255 0.000000 25 C 4.862197 3.588012 2.540478 1.475802 0.000000 26 C 6.092816 4.721719 3.031941 2.508898 1.400121 27 C 7.277326 5.973773 4.413124 3.780040 2.421865 28 C 7.448267 6.309159 5.212487 4.271560 2.795903 29 C 6.486399 5.518880 4.950484 3.764434 2.421399 30 C 5.127043 4.133966 3.767922 2.485271 1.399635 31 C 8.826466 7.727470 6.624249 5.707286 4.231643 32 H 6.315473 7.332216 9.050939 9.467976 10.897944 33 H 5.015740 6.466218 8.799915 8.613817 9.790013 34 H 2.970567 3.095096 4.331115 4.712712 6.045232 35 H 4.853047 5.237695 6.648722 6.199448 6.863691 36 H 1.085218 2.126520 4.476674 3.905408 4.939790 37 H 4.931871 3.482663 1.080052 2.210128 2.943446 38 H 6.288638 4.841473 2.741022 2.737980 2.161617 39 H 8.219773 6.866635 5.076044 4.654665 3.404962 40 H 6.946895 6.154681 5.889917 4.632302 3.404502 41 H 4.474352 3.737279 4.031194 2.675347 2.145878 42 H 2.759206 4.155283 6.490844 6.216827 7.364719 43 H 3.071443 4.103668 6.084770 6.131385 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786293 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720882 2.454434 1.435741 2.455466 3.722322 32 H 11.924721 13.243895 13.624966 12.745117 11.370419 33 H 11.060616 12.184796 12.180452 11.044706 9.796919 34 H 7.015383 8.278911 8.687568 7.934749 6.606637 35 H 8.041446 8.861745 8.658261 7.583859 6.612843 36 H 6.244957 7.312040 7.310659 6.236735 4.949920 37 H 2.926053 4.256375 5.285689 5.303277 4.303263 38 H 1.084509 2.131884 3.385319 3.870638 3.400576 39 H 2.147672 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148013 41 H 3.390703 3.870537 3.394039 2.146347 1.083397 42 H 8.609137 9.727338 9.769068 8.696826 7.431339 43 H 8.483069 9.704540 9.980972 9.093756 7.780778 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469360 4.163578 0.000000 34 H 10.076772 5.522944 6.069648 0.000000 35 H 9.764893 8.052874 7.048808 4.189955 0.000000 36 H 8.628124 6.888605 4.887012 3.979837 5.095604 37 H 6.626173 9.743988 9.777917 5.031125 7.448121 38 H 4.584321 11.783603 11.265929 6.951185 8.482956 39 H 2.673876 14.058046 13.157489 9.082868 9.814772 40 H 2.675496 13.214897 11.231984 8.519268 7.681447 41 H 4.599065 10.739686 8.923916 6.167838 5.861619 42 H 11.075941 5.193388 2.573588 4.777063 6.232680 43 H 11.342310 4.808158 3.534794 4.762606 7.302996 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585473 2.283929 0.000000 39 H 8.303437 4.712083 2.456259 0.000000 40 H 6.566196 6.320929 4.954723 4.299458 0.000000 41 H 4.166730 4.772095 4.293532 4.954556 2.478843 42 H 2.497744 7.499049 8.825613 10.684789 8.972546 43 H 3.210400 6.966714 8.492494 10.558807 9.547288 41 42 43 41 H 0.000000 42 H 6.632712 0.000000 43 H 7.177286 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241860 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902014311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561062568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000089 0.000061 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 512. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001551 -0.000000146 0.000000157 2 9 -0.000000153 -0.000001600 0.000000052 3 9 -0.000001156 0.000001002 -0.000000135 4 8 0.000001053 0.000000487 0.000000844 5 1 0.000001224 0.000000688 -0.000000418 6 7 -0.000000535 0.000001049 0.000000723 7 7 0.000001037 0.000000987 -0.000000309 8 7 -0.000000426 0.000001532 0.000000164 9 7 0.000000263 -0.000000203 -0.000000017 10 7 -0.000001001 -0.000001055 -0.000000104 11 6 0.000000663 0.000001013 -0.000000797 12 6 0.000000660 0.000001764 -0.000000168 13 6 0.000000454 0.000001399 0.000000328 14 6 0.000000001 -0.000000187 -0.000000423 15 6 -0.000000007 0.000000342 0.000000875 16 6 -0.000000069 -0.000000858 -0.000000185 17 6 -0.000000315 -0.000001301 -0.000000060 18 6 -0.000001079 -0.000000412 0.000000029 19 6 -0.000001834 -0.000001344 0.000000242 20 6 -0.000000940 0.000000707 -0.000000760 21 6 -0.000000061 0.000000865 -0.000000584 22 6 0.000000025 0.000000227 0.000000064 23 6 0.000000862 -0.000000723 0.000000430 24 6 0.000000351 -0.000000364 -0.000000122 25 6 0.000000263 -0.000000747 -0.000000010 26 6 0.000000390 -0.000000762 0.000000388 27 6 0.000000447 -0.000001285 -0.000000294 28 6 -0.000000510 -0.000000424 0.000000203 29 6 -0.000000744 -0.000000775 -0.000000305 30 6 -0.000000374 0.000000057 0.000000244 31 6 -0.000000255 -0.000001216 -0.000000287 32 1 0.000000935 0.000000881 0.000000133 33 1 -0.000000679 0.000001808 -0.000000146 34 1 0.000000519 -0.000000626 0.000000085 35 1 -0.000001512 -0.000001449 -0.000000067 36 1 -0.000000352 0.000000671 0.000000073 37 1 0.000001498 -0.000000726 0.000000070 38 1 0.000001131 -0.000000762 0.000000106 39 1 0.000000643 -0.000001123 0.000000024 40 1 -0.000001321 -0.000000476 -0.000000092 41 1 -0.000000906 -0.000000259 0.000000078 42 1 -0.000000285 0.000001515 -0.000000080 43 1 0.000000545 0.000001830 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000176 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 74 DE= 9.28D-11 DEPred=-5.36D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00260 0.00374 0.00916 0.01014 Eigenvalues --- 0.01288 0.01551 0.01560 0.01695 0.01823 Eigenvalues --- 0.01884 0.01920 0.01963 0.02051 0.02101 Eigenvalues --- 0.02127 0.02154 0.02163 0.02197 0.02203 Eigenvalues --- 0.02215 0.02234 0.02267 0.02307 0.02377 Eigenvalues --- 0.02489 0.02534 0.02580 0.02644 0.03010 Eigenvalues --- 0.03492 0.03796 0.04698 0.05142 0.05489 Eigenvalues --- 0.05757 0.05814 0.06405 0.06833 0.07375 Eigenvalues --- 0.08066 0.08531 0.09227 0.10355 0.12054 Eigenvalues --- 0.12899 0.15201 0.15762 0.15867 0.15917 Eigenvalues --- 0.15992 0.16004 0.16013 0.16047 0.16223 Eigenvalues --- 0.16532 0.17492 0.18439 0.20867 0.21079 Eigenvalues --- 0.22006 0.22640 0.22888 0.23293 0.23860 Eigenvalues --- 0.23965 0.24328 0.24557 0.24883 0.24984 Eigenvalues --- 0.25107 0.25426 0.25913 0.27053 0.27847 Eigenvalues --- 0.29200 0.30084 0.30679 0.30837 0.32838 Eigenvalues --- 0.33344 0.33482 0.34334 0.34958 0.34980 Eigenvalues --- 0.35223 0.35255 0.35342 0.35361 0.35422 Eigenvalues --- 0.35429 0.35563 0.35611 0.35802 0.35956 Eigenvalues --- 0.36071 0.36171 0.36457 0.39841 0.42181 Eigenvalues --- 0.42521 0.42991 0.44060 0.45865 0.46549 Eigenvalues --- 0.46677 0.47755 0.48155 0.48875 0.49931 Eigenvalues --- 0.50794 0.51593 0.52313 0.52808 0.53819 Eigenvalues --- 0.54305 0.56419 0.57509 0.58194 0.60816 Eigenvalues --- 0.64453 0.67719 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.33561635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41528 0.58472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.803911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678152 5.265793 7.283559 2 9 0 -1.111004 8.030013 3.892729 3 9 0 3.897604 9.709773 3.962323 4 8 0 3.114807 5.645538 4.846768 5 1 0 3.305220 5.419892 3.914590 6 7 0 5.271690 7.433081 0.934586 7 7 0 4.407529 6.016283 2.458082 8 7 0 4.979577 7.079147 3.073186 9 7 0 2.051272 7.512397 8.467071 10 7 0 -0.486753 9.388444 15.400603 11 6 0 4.606370 6.279129 1.178546 12 6 0 5.483535 7.910201 2.148505 13 6 0 4.950063 7.183749 4.521724 14 6 0 3.545539 6.938749 5.042113 15 6 0 2.435114 8.036283 4.933705 16 6 0 1.072690 7.564839 4.587311 17 6 0 0.123253 8.443647 4.216058 18 6 0 0.363712 9.863869 4.398305 19 6 0 1.651395 10.255475 4.347517 20 6 0 2.672416 9.404203 4.442840 21 6 0 3.087066 7.561466 6.294309 22 6 0 2.307741 6.889524 7.353866 23 6 0 1.028119 5.482509 8.855836 24 6 0 1.325782 6.727931 9.335112 25 6 0 0.937904 7.282067 10.646781 26 6 0 0.400882 6.469986 11.652998 27 6 0 0.030739 7.006944 12.875410 28 6 0 0.199852 8.375810 13.111751 29 6 0 0.742283 9.196083 12.116967 30 6 0 1.107069 8.648740 10.896916 31 6 0 -0.179907 8.936365 14.377812 32 1 0 4.258742 5.613532 0.402114 33 1 0 5.981530 8.834235 2.400730 34 1 0 0.846880 6.508628 4.651944 35 1 0 -0.458162 10.489157 4.741298 36 1 0 3.722779 8.338679 6.706019 37 1 0 0.461474 4.693824 9.328490 38 1 0 0.278848 5.404565 11.491305 39 1 0 -0.382992 6.371454 13.650077 40 1 0 0.873933 10.256041 12.302685 41 1 0 1.528030 9.277155 10.121264 42 1 0 5.324963 8.165693 4.797670 43 1 0 5.599265 6.415106 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188260 0.000000 3 F 5.975411 5.283237 0.000000 4 O 2.854144 4.945037 4.232377 0.000000 5 H 3.744469 5.129936 4.330852 0.977819 0.000000 6 N 7.610526 7.060150 4.029718 4.811716 4.098824 7 N 5.594458 6.047109 4.020527 2.741241 1.921505 8 N 5.649328 6.218599 2.980172 2.945877 2.502910 9 N 2.566544 5.585026 5.341363 4.209853 5.164886 10 N 9.357856 11.604577 12.253983 11.762824 12.730160 11 C 6.846349 6.566639 4.474492 4.010242 3.149161 12 C 6.916836 6.822362 3.007254 4.245020 3.750434 13 C 4.691662 6.152100 2.793098 2.416590 2.487029 14 C 3.363034 4.918876 2.994741 1.376983 1.906826 15 C 3.710852 3.695757 2.425496 2.487007 2.939590 16 C 3.594712 2.338236 3.601596 2.814477 3.168209 17 C 4.682524 1.341278 3.989133 4.144466 4.399874 18 C 5.585227 2.406953 3.564018 5.056082 5.351204 19 C 5.789472 3.576361 2.343421 4.862339 5.128882 20 C 5.117098 4.062670 1.351057 3.806104 4.068689 21 C 2.869454 4.859106 3.272668 2.401441 3.208892 22 C 1.742937 4.996800 4.688714 2.912799 3.870840 23 C 1.715099 5.974786 7.074616 4.522552 5.441050 24 C 2.543793 6.103513 6.661269 4.951506 5.917026 25 C 3.990562 7.097511 7.702958 6.407596 7.375247 26 C 4.708874 8.058614 9.048191 7.373593 8.331917 27 C 6.083944 9.112564 10.084694 8.707698 9.671466 28 C 6.769446 9.318170 9.958156 9.179395 10.147341 29 C 6.299592 8.510728 8.758890 8.431550 9.386547 30 C 4.982651 7.373012 7.549931 7.046596 8.000637 31 C 8.200848 10.565292 11.211899 10.607803 11.575436 32 H 7.357625 6.845286 5.439182 4.589614 3.644748 33 H 7.422591 7.292247 2.747342 4.936495 4.594795 34 H 3.026723 2.593131 4.475470 2.434415 2.787916 35 H 6.189545 2.682101 4.492988 6.019790 6.367412 36 H 3.735865 5.601369 3.072186 3.328581 4.060265 37 H 2.447284 6.568893 8.109408 5.294504 6.158278 38 H 4.436489 8.158617 9.397648 7.228458 8.158785 39 H 6.782576 9.924044 11.104974 9.500516 10.454094 40 H 7.123269 8.923146 8.888342 9.048146 9.982967 41 H 4.915906 6.878555 6.613214 6.597485 7.520618 42 H 5.280937 6.500692 2.262596 3.352369 3.521167 43 H 4.705715 6.982296 3.837324 2.602945 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192417 6.625575 6.152777 0.000000 10 N 15.692315 14.241991 13.681332 7.618071 0.000000 11 C 1.354169 1.321302 2.090209 7.821257 15.423185 12 C 1.321408 2.200126 1.341515 7.201594 14.609848 13 C 3.610147 2.432270 1.452609 4.906808 12.360003 14 C 4.482826 2.875966 2.439846 3.780509 11.382386 15 C 4.939936 3.754935 3.294228 3.592556 10.950872 16 C 5.566988 4.248858 4.218085 4.001613 11.076312 17 C 6.188352 5.228536 5.172224 4.759789 11.240943 18 C 6.480303 5.909386 5.551291 4.993209 11.045356 19 C 5.720187 5.397869 4.773864 4.965391 11.291330 20 C 4.790552 4.292771 3.550328 4.489898 11.404086 21 C 5.789273 4.341411 3.766943 2.407524 9.951615 22 C 7.091375 5.398181 5.049642 1.301142 8.877149 23 C 9.195587 7.255107 7.183475 2.306171 7.770788 24 C 9.307860 7.569488 7.258463 1.376669 6.866862 25 C 10.636316 8.983056 8.586946 2.458409 5.391224 26 C 11.812564 10.040196 9.744162 3.736380 4.832167 27 C 13.047315 11.342770 10.980884 4.875602 3.509407 28 C 13.224811 11.694981 11.193744 5.074081 2.595322 29 C 12.193004 10.809219 10.209116 4.227292 3.511381 30 C 10.865997 9.435930 8.869650 2.843755 4.834318 31 C 14.584241 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177897 33 H 2.148646 3.228254 2.129892 7.348107 14.530745 34 H 5.852547 4.211135 4.460623 4.124719 11.207390 35 H 7.527407 6.992469 6.631725 5.388853 10.716024 36 H 6.043894 4.889517 4.045174 2.564758 9.716891 37 H 10.054816 8.032606 8.076624 3.348709 7.733638 38 H 11.852749 9.950845 9.786000 4.090285 5.633831 39 H 13.956582 12.179326 11.879755 5.838745 3.489605 40 H 12.511716 11.286188 10.589269 4.860622 3.493035 41 H 10.090126 8.811876 8.149836 2.474775 5.651828 42 H 3.932299 3.306860 2.067298 4.960680 12.152915 43 H 4.154915 2.790446 2.084614 5.115215 12.454131 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615593 1.517734 0.000000 15 C 4.680082 4.131115 2.687288 1.565049 0.000000 16 C 5.075394 5.051991 3.896608 2.591104 1.482716 17 C 5.831805 5.769919 4.997886 3.828724 2.454722 18 C 6.420074 5.923767 5.313464 4.369765 2.813793 19 C 5.880950 5.002126 4.510772 3.882128 2.425416 20 C 4.915473 3.924080 3.181873 2.683270 1.472571 21 C 5.488506 4.801289 2.599132 1.471723 1.581687 22 C 6.617465 6.182495 3.884516 2.622741 2.681130 23 C 8.507600 8.410275 6.087725 4.796095 4.887178 24 C 8.803024 8.386417 6.042507 4.837521 4.723852 25 C 10.203479 9.658054 7.322801 6.191117 5.953966 26 C 11.288786 10.873959 8.488791 7.335694 7.193071 27 C 12.581047 12.067119 9.696138 8.585978 8.361294 28 C 12.892434 12.178952 9.888078 8.853126 8.484816 29 C 11.961975 11.113200 8.913059 7.937718 7.470613 30 C 10.597493 9.809872 7.586691 6.568784 6.139925 31 C 14.289506 13.516048 11.248588 10.248156 9.840713 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878653 4.062489 4.430548 34 H 5.123566 5.452540 4.160392 2.760435 2.221623 35 H 7.487791 6.976916 6.342147 5.359618 3.797980 36 H 5.964514 4.904568 2.758847 2.181697 2.211475 37 H 9.279814 9.333723 7.032224 5.737960 5.863568 38 H 11.218079 10.984302 8.576760 7.390336 7.387661 39 H 13.432845 13.002694 10.603213 9.479041 9.310666 40 H 12.389244 11.395559 9.305760 8.417708 7.852800 41 H 9.921519 9.004415 6.888216 5.944432 5.410483 42 H 4.144099 2.666177 1.086697 2.175199 2.895942 43 H 3.901874 3.177172 1.093293 2.121453 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038880 3.620613 2.644911 22 C 3.104067 4.127121 4.621831 4.560543 3.864023 23 C 4.749568 5.578052 6.285487 6.595046 6.128453 24 C 4.827638 5.531226 5.927204 6.117654 5.736740 25 C 6.067562 6.585371 6.785194 7.002210 6.782395 26 C 7.181501 7.699382 8.009394 8.322485 8.109000 27 C 8.371947 8.778214 8.951771 9.268465 9.156067 28 C 8.607300 8.896281 8.841115 9.080304 9.073103 29 C 7.711410 7.960761 7.756739 7.893868 7.915868 30 C 6.402120 6.756021 6.652899 6.765539 6.684021 31 C 9.965139 10.178208 10.037248 10.281077 10.346898 32 H 5.610205 6.297459 7.014711 6.626620 5.763079 33 H 5.521704 6.145517 6.050647 4.955802 3.930052 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378071 4.351446 3.677944 2.713039 37 H 5.576298 6.349215 7.144625 7.560289 7.137613 38 H 7.277507 7.886028 8.378738 8.743507 8.450274 39 H 9.256182 9.672175 9.917148 10.284064 10.163971 40 H 8.173681 8.321167 7.930533 7.993069 8.107856 41 H 5.810680 6.126956 5.869594 5.857345 5.793985 42 H 4.299663 5.241499 5.259022 4.250286 2.948867 43 H 4.684332 5.885546 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508898 1.400121 27 C 7.277330 5.973774 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486396 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133964 3.767925 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315475 7.332217 9.050939 9.467977 10.897943 33 H 5.015757 6.466234 8.799929 8.613835 9.790033 34 H 2.970566 3.095090 4.331106 4.712696 6.045210 35 H 4.853025 5.237661 6.648683 6.199387 6.863611 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288647 4.841478 2.741017 2.737981 2.161617 39 H 8.219778 6.866637 5.076041 4.654665 3.404962 40 H 6.946890 6.154677 5.889919 4.632301 3.404502 41 H 4.474346 3.737275 4.031198 2.675347 2.145878 42 H 2.759203 4.155282 6.490844 6.216830 7.364725 43 H 3.071437 4.103663 6.084766 6.131385 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243894 13.624964 12.745114 11.370417 33 H 11.060640 12.184820 12.180473 11.044723 9.796936 34 H 7.015352 8.278877 8.687540 7.934729 6.606622 35 H 8.041348 8.861637 8.658158 7.583772 6.612769 36 H 6.244968 7.312050 7.310664 6.236735 4.949919 37 H 2.926049 4.256372 5.285691 5.303282 4.303268 38 H 1.084509 2.131883 3.385318 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609153 9.727353 9.769077 8.696825 7.431336 43 H 8.483085 9.704556 9.980979 9.093752 7.780770 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469381 4.163579 0.000000 34 H 10.076741 5.522957 6.069682 0.000000 35 H 9.764783 8.052914 7.048876 4.189956 0.000000 36 H 8.628129 6.888606 4.887028 3.979838 5.095581 37 H 6.626174 9.743988 9.777928 5.031117 7.448084 38 H 4.584320 11.783606 11.265956 6.951149 8.482857 39 H 2.673876 14.058045 13.157516 9.082830 9.814656 40 H 2.675496 13.214893 11.231998 8.519253 7.681366 41 H 4.599064 10.739683 8.923928 6.167834 5.861565 42 H 11.075949 5.193387 2.573587 4.777063 6.232671 43 H 11.342317 4.808167 3.534780 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585488 2.283916 0.000000 39 H 8.303450 4.712077 2.456258 0.000000 40 H 6.566192 6.320935 4.954723 4.299459 0.000000 41 H 4.166721 4.772102 4.293532 4.954556 2.478842 42 H 2.497741 7.499049 8.825636 10.684809 8.972539 43 H 3.210389 6.966709 8.492520 10.558830 9.547277 41 42 43 41 H 0.000000 42 H 6.632699 0.000000 43 H 7.177267 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905870934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564919166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000043 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1218 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3264 327. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001169 -0.000000343 0.000000048 2 9 -0.000000236 -0.000001780 0.000000043 3 9 -0.000001105 0.000000854 -0.000000127 4 8 0.000001100 0.000000419 0.000000004 5 1 0.000001069 0.000000508 0.000000070 6 7 0.000000029 0.000001414 -0.000000017 7 7 0.000000784 0.000001007 -0.000000023 8 7 0.000000042 0.000001413 0.000000053 9 7 0.000000040 -0.000000088 0.000000037 10 7 -0.000000868 -0.000001078 0.000000006 11 6 0.000000606 0.000001077 0.000000018 12 6 -0.000000093 0.000001506 -0.000000073 13 6 0.000000322 0.000001351 0.000000001 14 6 0.000000145 0.000000406 -0.000000006 15 6 -0.000000083 0.000000174 0.000000072 16 6 -0.000000082 -0.000000592 -0.000000014 17 6 -0.000000462 -0.000001118 -0.000000008 18 6 -0.000001268 -0.000001069 0.000000004 19 6 -0.000001384 -0.000000217 -0.000000095 20 6 -0.000000997 0.000000135 -0.000000081 21 6 0.000000065 0.000000485 -0.000000124 22 6 0.000000301 0.000000168 0.000000115 23 6 0.000001142 -0.000000480 0.000000062 24 6 0.000000481 -0.000000296 0.000000005 25 6 0.000000215 -0.000000507 0.000000014 26 6 0.000000629 -0.000000735 -0.000000006 27 6 0.000000349 -0.000000816 0.000000099 28 6 -0.000000376 -0.000000823 0.000000016 29 6 -0.000000812 -0.000000587 0.000000022 30 6 -0.000000496 -0.000000497 -0.000000018 31 6 -0.000000581 -0.000001057 -0.000000148 32 1 0.000000966 0.000000878 0.000000048 33 1 -0.000000725 0.000001870 -0.000000048 34 1 0.000000524 -0.000000770 0.000000047 35 1 -0.000001484 -0.000001443 -0.000000084 36 1 -0.000000359 0.000000812 0.000000011 37 1 0.000001496 -0.000000801 0.000000094 38 1 0.000001164 -0.000000840 0.000000090 39 1 0.000000693 -0.000001104 0.000000053 40 1 -0.000001334 -0.000000517 -0.000000075 41 1 -0.000000857 -0.000000228 -0.000000052 42 1 -0.000000340 0.000001598 -0.000000038 43 1 0.000000614 0.000001713 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000034 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 75 DE= -5.82D-11 DEPred=-6.80D-11 R= 8.56D-01 Trust test= 8.56D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00230 0.00390 0.00914 0.01026 Eigenvalues --- 0.01276 0.01553 0.01556 0.01693 0.01823 Eigenvalues --- 0.01883 0.01914 0.01964 0.02051 0.02101 Eigenvalues --- 0.02131 0.02155 0.02163 0.02198 0.02205 Eigenvalues --- 0.02215 0.02233 0.02267 0.02333 0.02376 Eigenvalues --- 0.02497 0.02538 0.02578 0.02634 0.02992 Eigenvalues --- 0.03457 0.03719 0.04679 0.05139 0.05492 Eigenvalues --- 0.05738 0.05820 0.06374 0.06871 0.07357 Eigenvalues --- 0.08113 0.08443 0.09246 0.10391 0.12020 Eigenvalues --- 0.13023 0.15217 0.15794 0.15866 0.15935 Eigenvalues --- 0.15992 0.16004 0.16012 0.16043 0.16216 Eigenvalues --- 0.16523 0.17519 0.18415 0.20878 0.21316 Eigenvalues --- 0.22003 0.22570 0.22876 0.23372 0.23882 Eigenvalues --- 0.23960 0.24502 0.24622 0.24901 0.25022 Eigenvalues --- 0.25129 0.25412 0.25904 0.26992 0.27792 Eigenvalues --- 0.29343 0.30076 0.30719 0.31169 0.32904 Eigenvalues --- 0.33299 0.33399 0.34366 0.34948 0.35011 Eigenvalues --- 0.35209 0.35269 0.35326 0.35385 0.35419 Eigenvalues --- 0.35433 0.35568 0.35631 0.35801 0.35954 Eigenvalues --- 0.36065 0.36299 0.36481 0.40176 0.42194 Eigenvalues --- 0.42508 0.43161 0.44667 0.45867 0.46542 Eigenvalues --- 0.46686 0.47701 0.48241 0.49247 0.49950 Eigenvalues --- 0.50869 0.51416 0.52377 0.52806 0.53946 Eigenvalues --- 0.54468 0.56422 0.57505 0.58261 0.60778 Eigenvalues --- 0.64434 0.67758 1.28280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.78167794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02844213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00001 0.00001 1.24681 D78 -1.90956 0.00000 0.00000 0.00001 0.00001 -1.90955 D79 -2.69607 -0.00000 0.00000 0.00001 0.00001 -2.69606 D80 0.43075 0.00000 0.00000 0.00001 0.00001 0.43076 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95238 -0.00000 0.00000 -0.00001 -0.00001 -2.95239 D86 0.18993 0.00000 0.00000 -0.00001 -0.00001 0.18992 D87 0.20057 0.00000 0.00000 -0.00001 -0.00001 0.20056 D88 -2.94031 0.00000 0.00000 -0.00001 -0.00001 -2.94032 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.924918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678173 5.265783 7.283565 2 9 0 -1.111010 8.030017 3.892770 3 9 0 3.897600 9.709771 3.962312 4 8 0 3.114812 5.645535 4.846764 5 1 0 3.305219 5.419892 3.914584 6 7 0 5.271687 7.433083 0.934578 7 7 0 4.407521 6.016287 2.458073 8 7 0 4.979574 7.079148 3.073177 9 7 0 2.051279 7.512393 8.467070 10 7 0 -0.486779 9.388458 15.400585 11 6 0 4.606362 6.279133 1.178537 12 6 0 5.483535 7.910201 2.148496 13 6 0 4.950065 7.183748 4.521715 14 6 0 3.545544 6.938745 5.042109 15 6 0 2.435119 8.036280 4.933710 16 6 0 1.072691 7.564839 4.587326 17 6 0 0.123251 8.443648 4.216088 18 6 0 0.363713 9.863870 4.398338 19 6 0 1.651396 10.255474 4.347537 20 6 0 2.672418 9.404201 4.442845 21 6 0 3.087077 7.561460 6.294309 22 6 0 2.307754 6.889517 7.353868 23 6 0 1.028135 5.482501 8.855840 24 6 0 1.325790 6.727927 9.335111 25 6 0 0.937906 7.282066 10.646777 26 6 0 0.400874 6.469989 11.652992 27 6 0 0.030724 7.006951 12.875401 28 6 0 0.199839 8.375816 13.111740 29 6 0 0.742279 9.196086 12.116958 30 6 0 1.107073 8.648739 10.896910 31 6 0 -0.179927 8.936375 14.377797 32 1 0 4.258732 5.613538 0.402105 33 1 0 5.981533 8.834233 2.400722 34 1 0 0.846881 6.508627 4.651958 35 1 0 -0.458156 10.489157 4.741343 36 1 0 3.722794 8.338671 6.706019 37 1 0 0.461493 4.693815 9.328495 38 1 0 0.278837 5.404568 11.491301 39 1 0 -0.383014 6.371463 13.650066 40 1 0 0.873931 10.256044 12.302674 41 1 0 1.528040 9.277151 10.121260 42 1 0 5.324964 8.165693 4.797662 43 1 0 5.599271 6.415106 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188258 0.000000 3 F 5.975417 5.283236 0.000000 4 O 2.854145 4.945041 4.232378 0.000000 5 H 3.744471 5.129942 4.330849 0.977819 0.000000 6 N 7.610530 7.060174 4.029715 4.811719 4.098826 7 N 5.594459 6.047119 4.020520 2.741240 1.921505 8 N 5.649328 6.218609 2.980168 2.945877 2.502911 9 N 2.566544 5.585000 5.341368 4.209855 5.164887 10 N 9.357856 11.604517 12.253983 11.762826 12.730161 11 C 6.846352 6.566658 4.474486 4.010244 3.149162 12 C 6.916839 6.822380 3.007253 4.245022 3.750436 13 C 4.691661 6.152104 2.793100 2.416591 2.487030 14 C 3.363034 4.918877 2.994744 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487008 2.939589 16 C 3.594714 2.338236 3.601595 2.814479 3.168211 17 C 4.682523 1.341278 3.989132 4.144470 4.399878 18 C 5.585225 2.406953 3.564017 5.056084 5.351207 19 C 5.789473 3.576361 2.343421 4.862341 5.128883 20 C 5.117101 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859102 3.272674 2.401442 3.208893 22 C 1.742937 4.996787 4.688719 2.912801 3.870841 23 C 1.715099 5.974767 7.074620 4.522554 5.441051 24 C 2.543793 6.103484 6.661274 4.951509 5.917028 25 C 3.990563 7.097471 7.702961 6.407598 7.375249 26 C 4.708875 8.058568 9.048195 7.373597 8.331920 27 C 6.083945 9.112512 10.084697 8.707702 9.671469 28 C 6.769446 9.318117 9.958157 9.179398 10.147343 29 C 6.299593 8.510679 8.758890 8.431551 9.386546 30 C 4.982651 7.372970 7.549932 7.046597 8.000637 31 C 8.200848 10.565235 11.211899 10.607805 11.575437 32 H 7.357629 6.845308 5.439174 4.589615 3.644748 33 H 7.422594 7.292265 2.747346 4.936497 4.594797 34 H 3.026725 2.593131 4.475468 2.434418 2.787919 35 H 6.189542 2.682101 4.492988 6.019792 6.367415 36 H 3.735864 5.601365 3.072197 3.328582 4.060265 37 H 2.447283 6.568874 8.109412 5.294506 6.158279 38 H 4.436490 8.158574 9.397653 7.228464 8.158790 39 H 6.782577 9.923991 11.104977 9.500520 10.454098 40 H 7.123269 8.923097 8.888342 9.048146 9.982965 41 H 4.915906 6.878518 6.613215 6.597484 7.520615 42 H 5.280935 6.500692 2.262599 3.352369 3.521167 43 H 4.705714 6.982300 3.837326 2.602946 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625575 6.152778 0.000000 10 N 15.692316 14.241992 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609851 13 C 3.610147 2.432270 1.452609 4.906811 12.360009 14 C 4.482829 2.875966 2.439846 3.780509 11.382387 15 C 4.939942 3.754933 3.294227 3.592551 10.950860 16 C 5.567001 4.248862 4.218089 4.001599 11.076285 17 C 6.188372 5.228544 5.172231 4.759766 11.240897 18 C 6.480322 5.909392 5.551297 4.993186 11.045306 19 C 5.720200 5.397871 4.773867 4.965375 11.291296 20 C 4.790558 4.292769 3.550328 4.489893 11.404071 21 C 5.789277 4.341410 3.766943 2.407524 9.951614 22 C 7.091378 5.398181 5.049643 1.301142 8.877149 23 C 9.195591 7.255108 7.183476 2.306171 7.770788 24 C 9.307863 7.569488 7.258464 1.376669 6.866862 25 C 10.636319 8.983057 8.586948 2.458409 5.391224 26 C 11.812568 10.040199 9.744167 3.736381 4.832167 27 C 13.047319 11.342773 10.980888 4.875602 3.509407 28 C 13.224813 11.694981 11.193746 5.074081 2.595322 29 C 12.193004 10.809217 10.209116 4.227291 3.511381 30 C 10.865997 9.435928 8.869649 2.843754 4.834318 31 C 14.584242 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177895 33 H 2.148646 3.228254 2.129892 7.348110 14.530748 34 H 5.852559 4.211139 4.460627 4.124706 11.207366 35 H 7.527427 6.992475 6.631730 5.388825 10.715960 36 H 6.043897 4.889516 4.045174 2.564761 9.716894 37 H 10.054820 8.032607 8.076625 3.348709 7.733639 38 H 11.852756 9.950851 9.786007 4.090287 5.633831 39 H 13.956587 12.179330 11.879761 5.838746 3.489605 40 H 12.511714 11.286185 10.589267 4.860621 3.493034 41 H 10.090125 8.811872 8.149833 2.474773 5.651827 42 H 3.932299 3.306860 2.067297 4.960682 12.152921 43 H 4.154913 2.790448 2.084614 5.115220 12.454144 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680084 4.131120 2.687286 1.565049 0.000000 16 C 5.075403 5.052001 3.896610 2.591105 1.482717 17 C 5.831820 5.769935 4.997889 3.828725 2.454722 18 C 6.420088 5.923782 5.313465 4.369765 2.813793 19 C 5.880959 5.002137 4.510772 3.882128 2.425416 20 C 4.915475 3.924087 3.181873 2.683271 1.472571 21 C 5.488507 4.801291 2.599131 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681128 23 C 8.507603 8.410278 6.087727 4.796095 4.887176 24 C 8.803026 8.386421 6.042510 4.837522 4.723847 25 C 10.203481 9.658058 7.322805 6.191118 5.953958 26 C 11.288789 10.873964 8.488799 7.335697 7.193064 27 C 12.581049 12.067125 9.696146 8.585981 8.361285 28 C 12.892434 12.178956 9.888084 8.853127 8.484806 29 C 11.961973 11.113201 8.913062 7.937718 7.470602 30 C 10.597492 9.809873 7.586693 6.568783 6.139916 31 C 14.289505 13.516051 11.248594 10.248157 9.840702 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123575 5.452550 4.160394 2.760435 2.221623 35 H 7.487806 6.976931 6.342147 5.359618 3.797980 36 H 5.964515 4.904570 2.758845 2.181698 2.211475 37 H 9.279816 9.333725 7.032225 5.737960 5.863566 38 H 11.218085 10.984310 8.576770 7.390341 7.387655 39 H 13.432849 13.002700 10.603222 9.479044 9.310657 40 H 12.389241 11.395559 9.305761 8.417707 7.852788 41 H 9.921516 9.004413 6.888215 5.944429 5.410474 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901874 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725792 4.038875 3.620610 2.644912 22 C 3.104061 4.127110 4.621821 4.560537 3.864022 23 C 4.749560 5.578037 6.285473 6.595037 6.128452 24 C 4.827623 5.531202 5.927180 6.117639 5.736734 25 C 6.067542 6.585339 6.785160 7.002189 6.782386 26 C 7.181481 7.699347 8.009358 8.322462 8.108991 27 C 8.371924 8.778175 8.951730 9.268438 9.156056 28 C 8.607275 8.896240 8.841071 9.080275 9.073090 29 C 7.711387 7.960722 7.756696 7.893839 7.915855 30 C 6.402099 6.755987 6.652862 6.765514 6.684010 31 C 9.965113 10.178164 10.037200 10.281045 10.346884 32 H 5.610215 6.297475 7.014725 6.626628 5.763081 33 H 5.521714 6.145533 6.050663 4.955815 3.930060 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351442 3.677942 2.713042 37 H 5.576291 6.349201 7.144611 7.560282 7.137612 38 H 7.277488 7.885996 8.378705 8.743487 8.450267 39 H 9.256158 9.672135 9.917105 10.284036 10.163960 40 H 8.173658 8.321128 7.930489 7.993038 8.107842 41 H 5.810661 6.126925 5.869560 5.857321 5.793975 42 H 4.299662 5.241498 5.259018 4.250282 2.948864 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486395 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133963 3.767926 2.485271 1.399635 31 C 8.826465 7.727468 6.624249 5.707285 4.231643 32 H 6.315477 7.332219 9.050942 9.467978 10.897944 33 H 5.015760 6.466237 8.799932 8.613839 9.790037 34 H 2.970565 3.095084 4.331098 4.712682 6.045192 35 H 4.853019 5.237648 6.648665 6.199357 6.863569 36 H 1.085218 2.126521 4.476676 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741017 2.737981 2.161618 39 H 8.219780 6.866638 5.076042 4.654665 3.404962 40 H 6.946888 6.154676 5.889920 4.632301 3.404502 41 H 4.474343 3.737273 4.031199 2.675347 2.145878 42 H 2.759201 4.155282 6.490844 6.216833 7.364728 43 H 3.071436 4.103665 6.084769 6.131391 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624963 12.745111 11.370415 33 H 11.060646 12.184826 12.180477 11.044725 9.796937 34 H 7.015333 8.278856 8.687518 7.934709 6.606604 35 H 8.041302 8.861584 8.658101 7.583718 6.612722 36 H 6.244972 7.312054 7.310667 6.236737 4.949920 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609159 9.727360 9.769081 8.696827 7.431337 43 H 8.483098 9.704570 9.980991 9.093760 7.780776 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076718 5.522967 6.069692 0.000000 35 H 9.764722 8.052930 7.048892 4.189956 0.000000 36 H 8.628132 6.888607 4.887030 3.979837 5.095575 37 H 6.626175 9.743990 9.777931 5.031110 7.448067 38 H 4.584320 11.783611 11.265964 6.951132 8.482814 39 H 2.673876 14.058048 13.157523 9.082808 9.814601 40 H 2.675495 13.214889 11.231999 8.519232 7.681310 41 H 4.599063 10.739680 8.923927 6.167818 5.861522 42 H 11.075954 5.193386 2.573586 4.777062 6.232667 43 H 11.342330 4.808168 3.534776 4.762614 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283914 0.000000 39 H 8.303454 4.712077 2.456257 0.000000 40 H 6.566193 6.320936 4.954723 4.299458 0.000000 41 H 4.166721 4.772104 4.293532 4.954556 2.478841 42 H 2.497738 7.499049 8.825645 10.684817 8.972540 43 H 3.210386 6.966712 8.492536 10.558846 9.547283 41 42 43 41 H 0.000000 42 H 6.632697 0.000000 43 H 7.177269 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642009 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910691467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569739590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000018 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2452 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1911 71. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001177 -0.000000209 0.000000023 2 9 -0.000000320 -0.000001822 -0.000000045 3 9 -0.000001147 0.000000774 -0.000000032 4 8 0.000000952 0.000000493 0.000000078 5 1 0.000001116 0.000000479 0.000000036 6 7 0.000000040 0.000001398 -0.000000038 7 7 0.000000801 0.000001029 0.000000050 8 7 0.000000204 0.000001315 -0.000000060 9 7 0.000000071 -0.000000052 -0.000000006 10 7 -0.000000803 -0.000001154 -0.000000075 11 6 0.000000634 0.000001059 0.000000020 12 6 -0.000000230 0.000001613 0.000000034 13 6 0.000000161 0.000001401 0.000000014 14 6 0.000000317 0.000000642 0.000000056 15 6 -0.000000266 0.000000076 0.000000045 16 6 0.000000001 -0.000000647 0.000000037 17 6 -0.000000372 -0.000001080 0.000000023 18 6 -0.000001200 -0.000001021 -0.000000147 19 6 -0.000001454 -0.000000405 -0.000000087 20 6 -0.000000874 0.000000231 -0.000000029 21 6 0.000000019 0.000000471 -0.000000052 22 6 0.000000376 0.000000116 0.000000027 23 6 0.000001050 -0.000000498 0.000000104 24 6 0.000000517 -0.000000348 0.000000039 25 6 0.000000151 -0.000000536 0.000000031 26 6 0.000000684 -0.000000767 0.000000008 27 6 0.000000339 -0.000001052 -0.000000005 28 6 -0.000000310 -0.000000867 -0.000000072 29 6 -0.000000711 -0.000000501 -0.000000140 30 6 -0.000000565 -0.000000448 -0.000000092 31 6 -0.000000739 -0.000000832 0.000000252 32 1 0.000000964 0.000000873 0.000000027 33 1 -0.000000696 0.000001844 -0.000000088 34 1 0.000000537 -0.000000743 0.000000035 35 1 -0.000001506 -0.000001406 -0.000000055 36 1 -0.000000394 0.000000766 -0.000000044 37 1 0.000001505 -0.000000809 0.000000108 38 1 0.000001176 -0.000000830 0.000000081 39 1 0.000000686 -0.000001116 0.000000098 40 1 -0.000001325 -0.000000473 -0.000000048 41 1 -0.000000838 -0.000000229 -0.000000036 42 1 -0.000000316 0.000001553 -0.000000060 43 1 0.000000588 0.000001710 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000048 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 76 DE= -2.23D-11 DEPred=-3.92D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00227 0.00391 0.00902 0.01045 Eigenvalues --- 0.01290 0.01551 0.01559 0.01693 0.01822 Eigenvalues --- 0.01883 0.01914 0.01963 0.02057 0.02102 Eigenvalues --- 0.02131 0.02155 0.02163 0.02199 0.02205 Eigenvalues --- 0.02215 0.02235 0.02268 0.02344 0.02384 Eigenvalues --- 0.02500 0.02537 0.02584 0.02625 0.03001 Eigenvalues --- 0.03492 0.03752 0.04604 0.05098 0.05454 Eigenvalues --- 0.05706 0.05831 0.06366 0.06836 0.07387 Eigenvalues --- 0.08137 0.08572 0.09247 0.10387 0.12010 Eigenvalues --- 0.12974 0.15245 0.15810 0.15875 0.15975 Eigenvalues --- 0.15997 0.16005 0.16011 0.16044 0.16212 Eigenvalues --- 0.16557 0.17583 0.18334 0.20870 0.21461 Eigenvalues --- 0.22012 0.22565 0.22906 0.23393 0.23892 Eigenvalues --- 0.23956 0.24521 0.24654 0.24921 0.25051 Eigenvalues --- 0.25149 0.25456 0.25937 0.26973 0.27732 Eigenvalues --- 0.29336 0.30153 0.30837 0.31239 0.32960 Eigenvalues --- 0.33321 0.33670 0.34394 0.34951 0.35003 Eigenvalues --- 0.35217 0.35260 0.35318 0.35390 0.35425 Eigenvalues --- 0.35435 0.35592 0.35652 0.35806 0.35941 Eigenvalues --- 0.36077 0.36474 0.36573 0.40233 0.42259 Eigenvalues --- 0.42498 0.42945 0.44839 0.45863 0.46632 Eigenvalues --- 0.46735 0.47726 0.48285 0.49408 0.50148 Eigenvalues --- 0.50896 0.51504 0.52473 0.52970 0.54096 Eigenvalues --- 0.54496 0.56471 0.57525 0.58239 0.60824 Eigenvalues --- 0.64466 0.67665 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.04974814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76193394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 A30 2.09346 -0.00000 0.00000 -0.00001 -0.00001 2.09345 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08717 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00001 0.00001 2.13671 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07633 A61 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 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-2.01320 D59 -0.21482 -0.00000 0.00000 -0.00001 -0.00001 -0.21483 D60 -2.55933 -0.00000 0.00000 -0.00001 -0.00001 -2.55934 D61 2.28504 0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D64 -0.20088 -0.00000 0.00000 -0.00000 -0.00000 -0.20088 D65 -0.02395 -0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82827 0.00000 0.00000 -0.00000 -0.00000 -2.82827 D68 0.50638 0.00000 0.00000 -0.00000 -0.00000 0.50637 D69 0.50362 -0.00000 0.00000 -0.00000 -0.00000 0.50362 D70 -2.44492 -0.00000 0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 0.00000 0.00000 -0.26877 D72 2.66662 0.00000 0.00000 0.00000 0.00000 2.66662 D73 2.75176 -0.00000 0.00000 0.00001 0.00001 2.75177 D74 -0.25906 -0.00000 0.00000 0.00000 0.00000 -0.25906 D75 -0.08224 -0.00000 0.00000 -0.00004 -0.00004 -0.08228 D76 3.04459 -0.00000 0.00000 -0.00004 -0.00004 3.04454 D77 1.24681 -0.00000 0.00000 -0.00004 -0.00004 1.24677 D78 -1.90955 -0.00000 0.00000 -0.00004 -0.00004 -1.90959 D79 -2.69606 -0.00000 0.00000 -0.00004 -0.00004 -2.69610 D80 0.43076 -0.00000 0.00000 -0.00004 -0.00004 0.43073 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95239 0.00000 0.00000 0.00004 0.00004 -2.95235 D86 0.18992 0.00000 0.00000 0.00004 0.00004 0.18996 D87 0.20056 0.00000 0.00000 0.00004 0.00004 0.20060 D88 -2.94032 -0.00000 0.00000 0.00004 0.00004 -2.94028 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12400 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000050 0.000004 NO Predicted change in Energy=-2.727321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678086 5.265818 7.283538 2 9 0 -1.110996 8.030006 3.892651 3 9 0 3.897609 9.709782 3.962343 4 8 0 3.114798 5.645544 4.846771 5 1 0 3.305232 5.419888 3.914600 6 7 0 5.271703 7.433074 0.934605 7 7 0 4.407565 6.016264 2.458105 8 7 0 4.979586 7.079145 3.073206 9 7 0 2.051255 7.512403 8.467071 10 7 0 -0.486678 9.388415 15.400647 11 6 0 4.606408 6.279107 1.178569 12 6 0 5.483529 7.910206 2.148522 13 6 0 4.950058 7.183754 4.521742 14 6 0 3.545528 6.938755 5.042117 15 6 0 2.435102 8.036288 4.933692 16 6 0 1.072686 7.564841 4.587276 17 6 0 0.123255 8.443645 4.216003 18 6 0 0.363706 9.863868 4.398248 19 6 0 1.651389 10.255479 4.347484 20 6 0 2.672410 9.404208 4.442831 21 6 0 3.087039 7.561475 6.294306 22 6 0 2.307708 6.889536 7.353859 23 6 0 1.028064 5.482531 8.855820 24 6 0 1.325755 6.727942 9.335108 25 6 0 0.937897 7.282070 10.646786 26 6 0 0.400901 6.469981 11.653009 27 6 0 0.030777 7.006931 12.875432 28 6 0 0.199885 8.375796 13.111775 29 6 0 0.742291 9.196078 12.116984 30 6 0 1.107058 8.648742 10.896923 31 6 0 -0.179852 8.936344 14.377847 32 1 0 4.258801 5.613497 0.402138 33 1 0 5.981501 8.834253 2.400745 34 1 0 0.846877 6.508629 4.651907 35 1 0 -0.458176 10.489155 4.741221 36 1 0 3.722747 8.338691 6.706019 37 1 0 0.461405 4.693853 9.328469 38 1 0 0.278874 5.404559 11.491315 39 1 0 -0.382933 6.371434 13.650104 40 1 0 0.873938 10.256036 12.302704 41 1 0 1.528000 9.277164 10.121266 42 1 0 5.324953 8.165699 4.797689 43 1 0 5.599256 6.415113 4.949553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975402 5.283240 0.000000 4 O 2.854149 4.945032 4.232379 0.000000 5 H 3.744474 5.129938 4.330863 0.977818 0.000000 6 N 7.610521 7.060114 4.029731 4.811709 4.098816 7 N 5.594465 6.047114 4.020555 2.741242 1.921505 8 N 5.649332 6.218586 2.980183 2.945875 2.502906 9 N 2.566544 5.585075 5.341355 4.209852 5.164888 10 N 9.357856 11.604698 12.253981 11.762823 12.730164 11 C 6.846348 6.566627 4.474519 4.010238 3.149156 12 C 6.916833 6.822323 3.007251 4.245012 3.750426 13 C 4.691673 6.152094 2.793097 2.416591 2.487026 14 C 3.363038 4.918874 2.994739 1.376983 1.906828 15 C 3.710843 3.695757 2.425495 2.487006 2.939596 16 C 3.594696 2.338236 3.601598 2.814474 3.168214 17 C 4.682505 1.341278 3.989135 4.144463 4.399878 18 C 5.585209 2.406953 3.564018 5.056079 5.351210 19 C 5.789460 3.576363 2.343421 4.862340 5.128891 20 C 5.117086 4.062670 1.351058 3.806104 4.068697 21 C 2.869455 4.859111 3.272659 2.401441 3.208894 22 C 1.742937 4.996815 4.688705 2.912799 3.870843 23 C 1.715099 5.974802 7.074606 4.522555 5.441054 24 C 2.543793 6.103561 6.661261 4.951507 5.917029 25 C 3.990562 7.097585 7.702951 6.407596 7.375250 26 C 4.708874 8.058702 9.048184 7.373589 8.331915 27 C 6.083944 9.112665 10.084688 8.707695 9.671466 28 C 6.769445 9.318274 9.958152 9.179395 10.147345 29 C 6.299592 8.510819 8.758886 8.431552 9.386553 30 C 4.982650 7.373088 7.549926 7.046599 8.000644 31 C 8.200848 10.565406 11.211896 10.607803 11.575440 32 H 7.357624 6.845284 5.439215 4.589611 3.644745 33 H 7.422585 7.292194 2.747316 4.936485 4.594786 34 H 3.026709 2.593130 4.475472 2.434411 2.787918 35 H 6.189527 2.682099 4.492987 6.019788 6.367418 36 H 3.735870 5.601375 3.072169 3.328580 4.060265 37 H 2.447284 6.568902 8.109399 5.294509 6.158283 38 H 4.436488 8.158701 9.397638 7.228451 8.158779 39 H 6.782577 9.924153 11.104968 9.500511 10.454092 40 H 7.123269 8.923237 8.888341 9.048150 9.982976 41 H 4.915905 6.878615 6.613210 6.597491 7.520627 42 H 5.280947 6.500688 2.262588 3.352369 3.521165 43 H 4.705735 6.982292 3.837321 2.602946 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192412 6.625580 6.152773 0.000000 10 N 15.692313 14.241995 13.681323 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821259 15.423191 12 C 1.321408 2.200127 1.341515 7.201584 14.609835 13 C 3.610147 2.432268 1.452609 4.906800 12.359984 14 C 4.482821 2.875972 2.439845 3.780507 11.382384 15 C 4.939926 3.754949 3.294227 3.592570 10.950899 16 C 5.566967 4.248868 4.218078 4.001644 11.076372 17 C 6.188323 5.228546 5.172214 4.759830 11.241036 18 C 6.480279 5.909399 5.551285 4.993249 11.045452 19 C 5.720174 5.397889 4.773864 4.965416 11.291393 20 C 4.790547 4.292792 3.550332 4.489908 11.404114 21 C 5.789269 4.341417 3.766943 2.407523 9.951614 22 C 7.091369 5.398186 5.049641 1.301143 8.877150 23 C 9.195582 7.255113 7.183476 2.306171 7.770787 24 C 9.307854 7.569492 7.258460 1.376668 6.866863 25 C 10.636312 8.983059 8.586940 2.458409 5.391225 26 C 11.812555 10.040194 9.744151 3.736377 4.832168 27 C 13.047308 11.342768 10.980872 4.875600 3.509407 28 C 13.224807 11.694984 11.193736 5.074081 2.595323 29 C 12.193004 10.809227 10.209114 4.227294 3.511382 30 C 10.865997 9.435939 8.869649 2.843758 4.834319 31 C 14.584239 13.101584 12.564390 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574511 16.177912 33 H 2.148646 3.228254 2.129892 7.348090 14.530722 34 H 5.852523 4.211139 4.460614 4.124750 11.207450 35 H 7.527381 6.992482 6.631719 5.388901 10.716147 36 H 6.043892 4.889522 4.045174 2.564750 9.716879 37 H 10.054812 8.032612 8.076627 3.348709 7.733636 38 H 11.852735 9.950837 9.785984 4.090280 5.633832 39 H 13.956572 12.179321 11.879741 5.838742 3.489605 40 H 12.511719 11.286200 10.589269 4.860625 3.493035 41 H 10.090130 8.811890 8.149840 2.474781 5.651829 42 H 3.932301 3.306861 2.067298 4.960672 12.152893 43 H 4.154918 2.790434 2.084613 5.115201 12.454095 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480415 2.538601 0.000000 14 C 4.060493 3.615585 1.517734 0.000000 15 C 4.680086 4.131098 2.687288 1.565050 0.000000 16 C 5.075391 5.051964 3.896606 2.591103 1.482716 17 C 5.831800 5.769885 4.997883 3.828723 2.454722 18 C 6.420075 5.923736 5.313462 4.369765 2.813793 19 C 5.880960 5.002103 4.510773 3.882130 2.425418 20 C 4.915487 3.924065 3.181874 2.683270 1.472571 21 C 5.488507 4.801281 2.599133 1.471723 1.581688 22 C 6.617466 6.182487 3.884516 2.622742 2.681134 23 C 8.507601 8.410269 6.087728 4.796097 4.887179 24 C 8.803026 8.386408 6.042501 4.837520 4.723863 25 C 10.203482 9.658044 7.322790 6.191116 5.953982 26 C 11.288783 10.873943 8.488774 7.335689 7.193088 27 C 12.581046 12.067104 9.696119 8.585973 8.361315 28 C 12.892438 12.178940 9.888062 8.853124 8.484840 29 C 11.961983 11.113192 8.913049 7.937719 7.470636 30 C 10.597501 9.809865 7.586684 6.568786 6.139945 31 C 14.289511 13.516036 11.248571 10.248154 9.840739 32 H 1.080144 3.134436 4.462586 4.877957 5.452593 33 H 3.148550 1.079562 2.878654 4.062477 4.430520 34 H 5.123557 5.452513 4.160388 2.760434 2.221623 35 H 7.487790 6.976885 6.342148 5.359620 3.797981 36 H 5.964516 4.904562 2.758847 2.181696 2.211475 37 H 9.279814 9.333718 7.032228 5.737963 5.863567 38 H 11.218071 10.984283 8.576738 7.390327 7.387674 39 H 13.432842 13.002676 10.603190 9.479035 9.310687 40 H 12.389257 11.395554 9.305753 8.417712 7.852824 41 H 9.921531 9.004412 6.888216 5.944437 5.410502 42 H 4.144100 2.666178 1.086697 2.175199 2.895942 43 H 3.901868 3.177180 1.093293 2.121453 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451917 0.000000 19 C 2.762596 2.373863 1.346872 0.000000 20 C 2.441978 2.733556 2.354440 1.332755 0.000000 21 C 2.640375 3.725800 4.038885 3.620617 2.644909 22 C 3.104077 4.127134 4.621843 4.560550 3.864022 23 C 4.749576 5.578063 6.285494 6.595048 6.128450 24 C 4.827665 5.531264 5.927239 6.117675 5.736746 25 C 6.067601 6.585429 6.785249 7.002245 6.782408 26 C 7.181546 7.699449 8.009458 8.322525 8.109015 27 C 8.371998 8.778292 8.951848 9.268513 9.156086 28 C 8.607352 8.896361 8.841197 9.080356 9.073125 29 C 7.711459 7.960834 7.756814 7.893917 7.915889 30 C 6.402161 6.756081 6.652961 6.765579 6.684038 31 C 9.965196 10.178296 10.037338 10.281135 10.346924 32 H 5.610210 6.297463 7.014720 6.626639 5.763100 33 H 5.521666 6.145468 6.050598 4.955758 3.930018 34 H 1.082012 2.111381 3.399327 3.844321 3.429382 35 H 3.304368 2.190440 1.088166 2.158680 3.326667 36 H 3.480049 4.378076 4.351451 3.677946 2.713035 37 H 5.576302 6.349220 7.144626 7.560288 7.137608 38 H 7.277548 7.886091 8.378797 8.743543 8.450286 39 H 9.256235 9.672257 9.917228 10.284114 10.163991 40 H 8.173730 8.321240 7.930609 7.993119 8.107880 41 H 5.810715 6.127006 5.869646 5.857379 5.794001 42 H 4.299661 5.241496 5.259021 4.250287 2.948867 43 H 4.684331 5.885544 6.293554 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611561 2.217135 1.367255 0.000000 25 C 4.862197 3.588012 2.540478 1.475802 0.000000 26 C 6.092816 4.721719 3.031940 2.508898 1.400121 27 C 7.277326 5.973773 4.413123 3.780039 2.421865 28 C 7.448266 6.309159 5.212487 4.271560 2.795903 29 C 6.486398 5.518879 4.950484 3.764434 2.421399 30 C 5.127043 4.133966 3.767922 2.485271 1.399635 31 C 8.826465 7.727469 6.624248 5.707286 4.231643 32 H 6.315479 7.332221 9.050942 9.467982 10.897951 33 H 5.015743 6.466221 8.799918 8.613820 9.790015 34 H 2.970570 3.095103 4.331119 4.712726 6.045251 35 H 4.853034 5.237676 6.648693 6.199430 6.863681 36 H 1.085218 2.126519 4.476675 3.905405 4.939785 37 H 4.931872 3.482663 1.080052 2.210128 2.943445 38 H 6.288639 4.841473 2.741021 2.737980 2.161617 39 H 8.219773 6.866635 5.076043 4.654665 3.404962 40 H 6.946894 6.154680 5.889916 4.632301 3.404502 41 H 4.474351 3.737279 4.031195 2.675347 2.145878 42 H 2.759204 4.155282 6.490846 6.216824 7.364713 43 H 3.071439 4.103663 6.084770 6.131374 7.412040 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786293 2.423605 1.398813 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243900 13.624976 12.745130 11.370431 33 H 11.060618 12.184797 12.180453 11.044706 9.796920 34 H 7.015399 8.278930 8.687593 7.934778 6.606664 35 H 8.041430 8.861735 8.658263 7.583868 6.612847 36 H 6.244954 7.312037 7.310653 6.236727 4.949913 37 H 2.926052 4.256374 5.285689 5.303277 4.303263 38 H 1.084509 2.131884 3.385319 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609133 9.727331 9.769058 8.696813 7.431328 43 H 8.483055 9.704522 9.980949 9.093730 7.780755 31 32 33 34 35 31 C 0.000000 32 H 15.035404 0.000000 33 H 13.469360 4.163579 0.000000 34 H 10.076799 5.522954 6.069647 0.000000 35 H 9.764899 8.052922 7.048827 4.189956 0.000000 36 H 8.628117 6.888610 4.887017 3.979841 5.095591 37 H 6.626172 9.743990 9.777920 5.031126 7.448087 38 H 4.584321 11.783603 11.265931 6.951194 8.482932 39 H 2.673876 14.058049 13.157491 9.082885 9.814758 40 H 2.675496 13.214913 11.231983 8.519301 7.681465 41 H 4.599064 10.739701 8.923916 6.167869 5.861630 42 H 11.075929 5.193388 2.573588 4.777060 6.232674 43 H 11.342284 4.808159 3.534794 4.762609 7.302993 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585472 2.283927 0.000000 39 H 8.303434 4.712082 2.456259 0.000000 40 H 6.566186 6.320929 4.954723 4.299459 0.000000 41 H 4.166720 4.772095 4.293532 4.954556 2.478842 42 H 2.497742 7.499053 8.825613 10.684784 8.972530 43 H 3.210391 6.966717 8.492486 10.558791 9.547258 41 42 43 41 H 0.000000 42 H 6.632698 0.000000 43 H 7.177261 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241851 0.0642006 0.0618376 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2894791598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2553840068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000077 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2347 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2496 1723. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001428 -0.000000214 0.000000156 2 9 -0.000000193 -0.000001712 0.000000048 3 9 -0.000001217 0.000000896 -0.000000054 4 8 0.000001097 0.000000384 0.000000497 5 1 0.000001111 0.000000639 -0.000000161 6 7 -0.000000271 0.000001308 0.000000252 7 7 0.000000878 0.000001070 -0.000000046 8 7 -0.000000265 0.000001387 -0.000000104 9 7 0.000000116 -0.000000027 -0.000000086 10 7 -0.000000968 -0.000001071 -0.000000114 11 6 0.000000720 0.000001133 -0.000000285 12 6 0.000000363 0.000001490 -0.000000042 13 6 0.000000335 0.000001351 0.000000233 14 6 0.000000183 0.000000139 -0.000000219 15 6 -0.000000056 0.000000415 0.000000436 16 6 -0.000000010 -0.000000796 -0.000000077 17 6 -0.000000527 -0.000001070 -0.000000053 18 6 -0.000000970 -0.000000743 0.000000035 19 6 -0.000001560 -0.000000969 0.000000084 20 6 -0.000001081 0.000000566 -0.000000530 21 6 -0.000000014 0.000000614 -0.000000330 22 6 0.000000217 0.000000108 0.000000032 23 6 0.000001049 -0.000000680 0.000000241 24 6 0.000000361 -0.000000404 -0.000000068 25 6 0.000000245 -0.000000576 0.000000027 26 6 0.000000447 -0.000000780 0.000000280 27 6 0.000000397 -0.000001032 -0.000000114 28 6 -0.000000446 -0.000000668 0.000000042 29 6 -0.000000808 -0.000000694 -0.000000092 30 6 -0.000000392 -0.000000180 0.000000133 31 6 -0.000000394 -0.000001108 -0.000000110 32 1 0.000000917 0.000000894 0.000000074 33 1 -0.000000676 0.000001817 -0.000000124 34 1 0.000000506 -0.000000732 0.000000067 35 1 -0.000001535 -0.000001413 -0.000000052 36 1 -0.000000402 0.000000747 -0.000000010 37 1 0.000001524 -0.000000769 0.000000071 38 1 0.000001133 -0.000000801 0.000000086 39 1 0.000000644 -0.000001098 0.000000018 40 1 -0.000001318 -0.000000491 -0.000000079 41 1 -0.000000845 -0.000000237 -0.000000001 42 1 -0.000000315 0.000001535 -0.000000079 43 1 0.000000593 0.000001778 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000117 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 77 DE= 6.73D-11 DEPred=-2.73D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00265 0.00391 0.00900 0.01012 Eigenvalues --- 0.01283 0.01513 0.01556 0.01691 0.01823 Eigenvalues --- 0.01886 0.01928 0.01962 0.02054 0.02102 Eigenvalues --- 0.02128 0.02155 0.02163 0.02198 0.02205 Eigenvalues --- 0.02215 0.02233 0.02267 0.02353 0.02374 Eigenvalues --- 0.02499 0.02537 0.02578 0.02640 0.03010 Eigenvalues --- 0.03473 0.03766 0.04754 0.05103 0.05446 Eigenvalues --- 0.05800 0.05807 0.06411 0.06817 0.07375 Eigenvalues --- 0.08118 0.08562 0.09245 0.10394 0.12003 Eigenvalues --- 0.12903 0.15241 0.15771 0.15868 0.15969 Eigenvalues --- 0.15993 0.16004 0.16014 0.16046 0.16223 Eigenvalues --- 0.16540 0.17546 0.18475 0.20877 0.21324 Eigenvalues --- 0.22012 0.22608 0.22891 0.23401 0.23855 Eigenvalues --- 0.23964 0.24407 0.24598 0.24904 0.25000 Eigenvalues --- 0.25096 0.25458 0.25945 0.26853 0.27878 Eigenvalues --- 0.29233 0.30145 0.30778 0.30885 0.32926 Eigenvalues --- 0.33325 0.33952 0.34364 0.34955 0.34981 Eigenvalues --- 0.35222 0.35248 0.35319 0.35395 0.35424 Eigenvalues --- 0.35434 0.35592 0.35622 0.35795 0.35915 Eigenvalues --- 0.36076 0.36419 0.36623 0.39888 0.42182 Eigenvalues --- 0.42529 0.43209 0.44172 0.45866 0.46612 Eigenvalues --- 0.46752 0.47667 0.48195 0.49027 0.50162 Eigenvalues --- 0.50586 0.51681 0.52458 0.52882 0.53981 Eigenvalues --- 0.54334 0.56494 0.57581 0.58209 0.60952 Eigenvalues --- 0.64449 0.67868 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.16460068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31263 0.68737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 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0.00001 3.10436 D55 -2.48434 -0.00000 0.00001 0.00000 0.00001 -2.48433 D56 0.53080 0.00000 0.00001 0.00000 0.00001 0.53081 D57 1.25484 0.00000 0.00001 0.00000 0.00001 1.25486 D58 -2.01320 0.00000 0.00001 0.00000 0.00001 -2.01319 D59 -0.21483 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55934 0.00000 0.00000 -0.00000 0.00000 -2.55933 D61 2.28504 -0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D64 -0.20088 -0.00000 0.00000 -0.00000 0.00000 -0.20088 D65 -0.02395 -0.00000 -0.00000 0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 -0.00000 0.00000 -0.00000 2.92347 D67 -2.82827 0.00000 0.00000 0.00000 0.00000 -2.82827 D68 0.50637 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50362 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 -0.00000 -0.00000 -0.00000 2.66662 D73 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0.00906 0.00000 -0.00000 0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 -0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12400 0.00000 0.00000 -0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 -0.00000 0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.141829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678139 5.265798 7.283554 2 9 0 -1.111006 8.030008 3.892722 3 9 0 3.897599 9.709775 3.962318 4 8 0 3.114808 5.645539 4.846768 5 1 0 3.305224 5.419891 3.914591 6 7 0 5.271699 7.433078 0.934589 7 7 0 4.407536 6.016281 2.458086 8 7 0 4.979579 7.079148 3.073189 9 7 0 2.051269 7.512398 8.467070 10 7 0 -0.486738 9.388440 15.400611 11 6 0 4.606381 6.279124 1.178550 12 6 0 5.483538 7.910202 2.148507 13 6 0 4.950062 7.183753 4.521726 14 6 0 3.545537 6.938750 5.042113 15 6 0 2.435111 8.036283 4.933703 16 6 0 1.072688 7.564838 4.587306 17 6 0 0.123250 8.443644 4.216054 18 6 0 0.363707 9.863867 4.398302 19 6 0 1.651389 10.255474 4.347514 20 6 0 2.672412 9.404203 4.442836 21 6 0 3.087061 7.561468 6.294307 22 6 0 2.307735 6.889526 7.353864 23 6 0 1.028107 5.482513 8.855832 24 6 0 1.325777 6.727934 9.335110 25 6 0 0.937903 7.282068 10.646781 26 6 0 0.400880 6.469987 11.652997 27 6 0 0.030740 7.006944 12.875411 28 6 0 0.199858 8.375808 13.111755 29 6 0 0.742291 9.196082 12.116971 30 6 0 1.107073 8.648740 10.896918 31 6 0 -0.179896 8.936362 14.377818 32 1 0 4.258758 5.613524 0.402118 33 1 0 5.981529 8.834237 2.400732 34 1 0 0.846879 6.508626 4.651937 35 1 0 -0.458167 10.489153 4.741296 36 1 0 3.722773 8.338682 6.706018 37 1 0 0.461459 4.693830 9.328485 38 1 0 0.278843 5.404566 11.491302 39 1 0 -0.382991 6.371453 13.650077 40 1 0 0.873945 10.256039 12.302691 41 1 0 1.528034 9.277155 10.121267 42 1 0 5.324958 8.165698 4.797672 43 1 0 5.599265 6.415112 4.949531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854146 4.945038 4.232378 0.000000 5 H 3.744471 5.129939 4.330853 0.977819 0.000000 6 N 7.610528 7.060155 4.029720 4.811716 4.098823 7 N 5.594460 6.047114 4.020529 2.741240 1.921505 8 N 5.649329 6.218601 2.980173 2.945877 2.502909 9 N 2.566544 5.585031 5.341366 4.209853 5.164886 10 N 9.357856 11.604592 12.253987 11.762824 12.730161 11 C 6.846350 6.566646 4.474495 4.010243 3.149160 12 C 6.916838 6.822364 3.007254 4.245020 3.750433 13 C 4.691666 6.152100 2.793099 2.416591 2.487029 14 C 3.363036 4.918876 2.994742 1.376983 1.906827 15 C 3.710849 3.695758 2.425496 2.487007 2.939590 16 C 3.594706 2.338236 3.601595 2.814477 3.168210 17 C 4.682515 1.341278 3.989132 4.144467 4.399877 18 C 5.585217 2.406953 3.564018 5.056082 5.351207 19 C 5.789466 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859106 3.272670 2.401442 3.208893 22 C 1.742937 4.996799 4.688716 2.912800 3.870841 23 C 1.715099 5.974780 7.074617 4.522554 5.441052 24 C 2.543793 6.103515 6.661272 4.951507 5.917027 25 C 3.990562 7.097517 7.702961 6.407596 7.375249 26 C 4.708874 8.058619 9.048194 7.373593 8.331917 27 C 6.083944 9.112571 10.084697 8.707698 9.671467 28 C 6.769446 9.318182 9.958160 9.179396 10.147343 29 C 6.299592 8.510741 8.758894 8.431551 9.386548 30 C 4.982651 7.373023 7.549935 7.046597 8.000639 31 C 8.200848 10.565305 11.211903 10.607804 11.575437 32 H 7.357627 6.845296 5.439185 4.589614 3.644748 33 H 7.422592 7.292247 2.747341 4.936494 4.594794 34 H 3.026718 2.593131 4.475469 2.434415 2.787917 35 H 6.189533 2.682101 4.492988 6.019790 6.367415 36 H 3.735866 5.601369 3.072190 3.328581 4.060265 37 H 2.447284 6.568885 8.109408 5.294506 6.158280 38 H 4.436489 8.158618 9.397650 7.228458 8.158785 39 H 6.782577 9.924051 11.104977 9.500516 10.454094 40 H 7.123269 8.923162 8.888347 9.048147 9.982969 41 H 4.915906 6.878567 6.613218 6.597487 7.520619 42 H 5.280940 6.500691 2.262596 3.352369 3.521166 43 H 4.705722 6.982297 3.837325 2.602946 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152777 0.000000 10 N 15.692317 14.241992 13.681330 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423188 12 C 1.321408 2.200126 1.341515 7.201594 14.609847 13 C 3.610147 2.432270 1.452609 4.906806 12.359999 14 C 4.482827 2.875967 2.439846 3.780508 11.382386 15 C 4.939939 3.754937 3.294228 3.592559 10.950876 16 C 5.566991 4.248861 4.218085 4.001618 11.076322 17 C 6.188358 5.228542 5.172225 4.759792 11.240954 18 C 6.480311 5.909392 5.551294 4.993211 11.045365 19 C 5.720194 5.397874 4.773866 4.965391 11.291336 20 C 4.790556 4.292775 3.550329 4.489900 11.404091 21 C 5.789275 4.341412 3.766943 2.407524 9.951614 22 C 7.091376 5.398182 5.049642 1.301142 8.877149 23 C 9.195589 7.255109 7.183476 2.306171 7.770788 24 C 9.307861 7.569489 7.258463 1.376669 6.866863 25 C 10.636318 8.983057 8.586945 2.458409 5.391225 26 C 11.812565 10.040196 9.744161 3.736380 4.832167 27 C 13.047316 11.342770 10.980883 4.875602 3.509407 28 C 13.224813 11.694982 11.193742 5.074081 2.595323 29 C 12.193006 10.809220 10.209115 4.227292 3.511381 30 C 10.865999 9.435931 8.869648 2.843755 4.834318 31 C 14.584243 13.101581 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148646 3.228254 2.129892 7.348106 14.530742 34 H 5.852547 4.211136 4.460622 4.124725 11.207402 35 H 7.527415 6.992475 6.631727 5.388853 10.716034 36 H 6.043896 4.889517 4.045174 2.564757 9.716888 37 H 10.054818 8.032608 8.076625 3.348709 7.733638 38 H 11.852749 9.950845 9.785999 4.090285 5.633831 39 H 13.956583 12.179326 11.879754 5.838745 3.489605 40 H 12.511718 11.286190 10.589267 4.860622 3.493035 41 H 10.090129 8.811878 8.149835 2.474775 5.651828 42 H 3.932299 3.306860 2.067298 4.960678 12.152910 43 H 4.154914 2.790445 2.084614 5.115212 12.454123 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680085 4.131116 2.687287 1.565049 0.000000 16 C 5.075398 5.051991 3.896608 2.591104 1.482717 17 C 5.831813 5.769922 4.997887 3.828724 2.454722 18 C 6.420083 5.923771 5.313464 4.369765 2.813793 19 C 5.880958 5.002130 4.510772 3.882128 2.425416 20 C 4.915478 3.924082 3.181873 2.683270 1.472571 21 C 5.488507 4.801289 2.599132 1.471723 1.581687 22 C 6.617467 6.182495 3.884516 2.622741 2.681130 23 C 8.507602 8.410276 6.087727 4.796096 4.887177 24 C 8.803026 8.386418 6.042506 4.837521 4.723853 25 C 10.203481 9.658054 7.322799 6.191117 5.953968 26 C 11.288787 10.873958 8.488789 7.335694 7.193073 27 C 12.581048 12.067119 9.696135 8.585978 8.361296 28 C 12.892436 12.178952 9.888075 8.853126 8.484820 29 C 11.961977 11.113199 8.913056 7.937718 7.470617 30 C 10.597496 9.809872 7.586687 6.568784 6.139929 31 C 14.289508 13.516047 11.248585 10.248156 9.840717 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062489 4.430547 34 H 5.123567 5.452539 4.160392 2.760435 2.221623 35 H 7.487801 6.976920 6.342147 5.359618 3.797980 36 H 5.964516 4.904569 2.758846 2.181697 2.211475 37 H 9.279815 9.333724 7.032226 5.737961 5.863566 38 H 11.218079 10.984302 8.576759 7.390336 7.387662 39 H 13.432846 13.002693 10.603211 9.479041 9.310669 40 H 12.389247 11.395559 9.305756 8.417708 7.852805 41 H 9.921522 9.004415 6.888212 5.944432 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901873 3.177172 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038878 3.620611 2.644911 22 C 3.104067 4.127119 4.621829 4.560541 3.864023 23 C 4.749566 5.578047 6.285480 6.595040 6.128452 24 C 4.827640 5.531227 5.927203 6.117653 5.736740 25 C 6.067567 6.585376 6.785196 7.002211 6.782397 26 C 7.181505 7.699385 8.009395 8.322485 8.109001 27 C 8.371953 8.778220 8.951774 9.268467 9.156069 28 C 8.607307 8.896290 8.841122 9.080308 9.073107 29 C 7.711419 7.960771 7.756747 7.893873 7.915872 30 C 6.402128 6.756029 6.652905 6.765543 6.684025 31 C 9.965148 10.178218 10.037256 10.281082 10.346903 32 H 5.610211 6.297468 7.014722 6.626630 5.763085 33 H 5.521703 6.145517 6.050649 4.955803 3.930052 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351445 3.677943 2.713040 37 H 5.576295 6.349208 7.144616 7.560283 7.137611 38 H 7.277509 7.886029 8.378736 8.743506 8.450275 39 H 9.256187 9.672180 9.917150 10.284065 10.163973 40 H 8.173692 8.321179 7.930543 7.993076 8.107862 41 H 5.810689 6.126966 5.869602 5.857350 5.793990 42 H 4.299662 5.241497 5.259020 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508898 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486396 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133964 3.767925 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467979 10.897946 33 H 5.015757 6.466234 8.799929 8.613834 9.790032 34 H 2.970567 3.095093 4.331107 4.712701 6.045218 35 H 4.853023 5.237657 6.648674 6.199384 6.863611 36 H 1.085218 2.126521 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288646 4.841478 2.741018 2.737981 2.161617 39 H 8.219778 6.866637 5.076042 4.654665 3.404962 40 H 6.946889 6.154677 5.889919 4.632301 3.404502 41 H 4.474346 3.737275 4.031198 2.675347 2.145878 42 H 2.759202 4.155282 6.490845 6.216829 7.364722 43 H 3.071437 4.103663 6.084768 6.131383 7.412055 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786293 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924723 13.243896 13.624968 12.745119 11.370421 33 H 11.060639 12.184818 12.180471 11.044721 9.796934 34 H 7.015359 8.278885 8.687550 7.934740 6.606632 35 H 8.041348 8.861639 8.658165 7.583780 6.612775 36 H 6.244966 7.312048 7.310662 6.236732 4.949916 37 H 2.926049 4.256372 5.285691 5.303281 4.303267 38 H 1.084509 2.131883 3.385318 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609150 9.727350 9.769072 8.696820 7.431332 43 H 8.483082 9.704551 9.980973 9.093745 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469379 4.163579 0.000000 34 H 10.076752 5.522959 6.069680 0.000000 35 H 9.764792 8.052926 7.048877 4.189956 0.000000 36 H 8.628126 6.888608 4.887028 3.979840 5.095579 37 H 6.626174 9.743990 9.777929 5.031116 7.448072 38 H 4.584321 11.783607 11.265955 6.951154 8.482853 39 H 2.673876 14.058048 13.157515 9.082837 9.814657 40 H 2.675496 13.214898 11.231996 8.519265 7.681378 41 H 4.599064 10.739688 8.923926 6.167844 5.861572 42 H 11.075944 5.193387 2.573587 4.777062 6.232669 43 H 11.342310 4.808166 3.534780 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585487 2.283917 0.000000 39 H 8.303448 4.712078 2.456258 0.000000 40 H 6.566188 6.320934 4.954723 4.299459 0.000000 41 H 4.166718 4.772102 4.293532 4.954556 2.478842 42 H 2.497740 7.499050 8.825634 10.684806 8.972534 43 H 3.210387 6.966713 8.492518 10.558825 9.547268 41 42 43 41 H 0.000000 42 H 6.632695 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903669419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562717707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000052 -0.000034 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2336 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2021 1929. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001198 -0.000000276 0.000000070 2 9 -0.000000238 -0.000001765 0.000000040 3 9 -0.000001072 0.000000850 -0.000000125 4 8 0.000001040 0.000000437 0.000000050 5 1 0.000001076 0.000000510 0.000000055 6 7 -0.000000001 0.000001412 -0.000000018 7 7 0.000000786 0.000001015 -0.000000002 8 7 0.000000107 0.000001386 0.000000031 9 7 0.000000061 -0.000000035 0.000000038 10 7 -0.000000863 -0.000001091 -0.000000015 11 6 0.000000614 0.000001086 -0.000000006 12 6 -0.000000107 0.000001527 -0.000000050 13 6 0.000000266 0.000001355 0.000000003 14 6 0.000000266 0.000000492 -0.000000056 15 6 -0.000000237 0.000000094 0.000000048 16 6 -0.000000003 -0.000000637 0.000000012 17 6 -0.000000478 -0.000001166 -0.000000030 18 6 -0.000001246 -0.000000998 -0.000000003 19 6 -0.000001403 -0.000000296 -0.000000089 20 6 -0.000000975 0.000000166 -0.000000069 21 6 0.000000004 0.000000478 -0.000000082 22 6 0.000000322 0.000000096 0.000000045 23 6 0.000001118 -0.000000506 0.000000070 24 6 0.000000447 -0.000000340 0.000000030 25 6 0.000000210 -0.000000523 0.000000023 26 6 0.000000594 -0.000000733 0.000000033 27 6 0.000000365 -0.000000892 0.000000047 28 6 -0.000000361 -0.000000807 -0.000000013 29 6 -0.000000805 -0.000000588 -0.000000021 30 6 -0.000000482 -0.000000445 0.000000016 31 6 -0.000000598 -0.000001023 -0.000000087 32 1 0.000000971 0.000000881 0.000000052 33 1 -0.000000705 0.000001850 -0.000000062 34 1 0.000000535 -0.000000718 0.000000043 35 1 -0.000001503 -0.000001424 -0.000000065 36 1 -0.000000359 0.000000828 -0.000000005 37 1 0.000001515 -0.000000804 0.000000093 38 1 0.000001160 -0.000000832 0.000000095 39 1 0.000000690 -0.000001106 0.000000058 40 1 -0.000001330 -0.000000512 -0.000000073 41 1 -0.000000855 -0.000000225 -0.000000050 42 1 -0.000000328 0.000001570 -0.000000040 43 1 0.000000605 0.000001711 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000024 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 78 DE= -4.96D-11 DEPred=-6.14D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00222 0.00386 0.00903 0.01013 Eigenvalues --- 0.01293 0.01526 0.01554 0.01687 0.01823 Eigenvalues --- 0.01885 0.01916 0.01963 0.02054 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02198 0.02205 Eigenvalues --- 0.02215 0.02231 0.02266 0.02366 0.02377 Eigenvalues --- 0.02501 0.02537 0.02575 0.02632 0.03012 Eigenvalues --- 0.03442 0.03725 0.04639 0.05105 0.05437 Eigenvalues --- 0.05758 0.05809 0.06376 0.06826 0.07370 Eigenvalues --- 0.08122 0.08611 0.09244 0.10409 0.11985 Eigenvalues --- 0.13012 0.15213 0.15802 0.15874 0.15949 Eigenvalues --- 0.15993 0.16004 0.16012 0.16045 0.16214 Eigenvalues --- 0.16540 0.17540 0.18415 0.20883 0.21478 Eigenvalues --- 0.22010 0.22555 0.22889 0.23454 0.23886 Eigenvalues --- 0.23944 0.24529 0.24648 0.24911 0.25037 Eigenvalues --- 0.25123 0.25447 0.25937 0.26972 0.27766 Eigenvalues --- 0.29399 0.30129 0.30806 0.31162 0.32964 Eigenvalues --- 0.33333 0.33922 0.34361 0.34938 0.34976 Eigenvalues --- 0.35211 0.35222 0.35317 0.35398 0.35416 Eigenvalues --- 0.35439 0.35580 0.35642 0.35798 0.35924 Eigenvalues --- 0.36083 0.36449 0.36538 0.40080 0.42172 Eigenvalues --- 0.42525 0.43228 0.44751 0.45867 0.46584 Eigenvalues --- 0.46701 0.47690 0.48219 0.49299 0.50022 Eigenvalues --- 0.50714 0.51560 0.52457 0.52954 0.54121 Eigenvalues --- 0.54466 0.56505 0.57718 0.58265 0.61020 Eigenvalues --- 0.64413 0.67828 1.28297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.00922680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05948320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.064070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678160 5.265788 7.283560 2 9 0 -1.111012 8.030012 3.892760 3 9 0 3.897594 9.709772 3.962307 4 8 0 3.114812 5.645536 4.846764 5 1 0 3.305222 5.419892 3.914585 6 7 0 5.271697 7.433080 0.934581 7 7 0 4.407528 6.016285 2.458077 8 7 0 4.979576 7.079150 3.073181 9 7 0 2.051276 7.512394 8.467069 10 7 0 -0.486764 9.388453 15.400593 11 6 0 4.606374 6.279129 1.178541 12 6 0 5.483540 7.910201 2.148499 13 6 0 4.950064 7.183752 4.521718 14 6 0 3.545542 6.938747 5.042109 15 6 0 2.435115 8.036281 4.933707 16 6 0 1.072689 7.564837 4.587320 17 6 0 0.123248 8.443645 4.216081 18 6 0 0.363707 9.863867 4.398332 19 6 0 1.651389 10.255472 4.347532 20 6 0 2.672413 9.404201 4.442841 21 6 0 3.087071 7.561462 6.294308 22 6 0 2.307748 6.889520 7.353866 23 6 0 1.028125 5.482506 8.855836 24 6 0 1.325785 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400871 6.469990 11.652991 27 6 0 0.030725 7.006950 12.875402 28 6 0 0.199846 8.375814 13.111744 29 6 0 0.742289 9.196084 12.116963 30 6 0 1.107078 8.648738 10.896914 31 6 0 -0.179915 8.936372 14.377804 32 1 0 4.258747 5.613531 0.402109 33 1 0 5.981534 8.834234 2.400725 34 1 0 0.846880 6.508625 4.651950 35 1 0 -0.458163 10.489153 4.741338 36 1 0 3.722786 8.338675 6.706018 37 1 0 0.461480 4.693821 9.328490 38 1 0 0.278830 5.404569 11.491298 39 1 0 -0.383015 6.371462 13.650066 40 1 0 0.873945 10.256041 12.302682 41 1 0 1.528047 9.277151 10.121265 42 1 0 5.324959 8.165698 4.797664 43 1 0 5.599270 6.415112 4.949520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744472 5.129944 4.330850 0.977819 0.000000 6 N 7.610532 7.060179 4.029716 4.811719 4.098826 7 N 5.594460 6.047123 4.020521 2.741240 1.921505 8 N 5.649329 6.218610 2.980169 2.945877 2.502910 9 N 2.566544 5.585006 5.341371 4.209855 5.164887 10 N 9.357857 11.604536 12.253988 11.762826 12.730161 11 C 6.846353 6.566664 4.474487 4.010244 3.149162 12 C 6.916840 6.822383 3.007254 4.245022 3.750436 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594709 2.338236 3.601594 2.814480 3.168212 17 C 4.682516 1.341278 3.989131 4.144470 4.399880 18 C 5.585218 2.406953 3.564017 5.056084 5.351209 19 C 5.789466 3.576360 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859102 3.272676 2.401443 3.208893 22 C 1.742937 4.996788 4.688721 2.912801 3.870842 23 C 1.715099 5.974765 7.074621 4.522555 5.441052 24 C 2.543793 6.103488 6.661276 4.951509 5.917028 25 C 3.990563 7.097481 7.702965 6.407598 7.375249 26 C 4.708874 8.058576 9.048198 7.373597 8.331920 27 C 6.083945 9.112523 10.084701 8.707702 9.671470 28 C 6.769446 9.318133 9.958162 9.179398 10.147343 29 C 6.299593 8.510697 8.758895 8.431551 9.386547 30 C 4.982651 7.372986 7.549937 7.046597 8.000638 31 C 8.200849 10.565252 11.211904 10.607806 11.575437 32 H 7.357630 6.845315 5.439176 4.589615 3.644749 33 H 7.422595 7.292267 2.747346 4.936497 4.594797 34 H 3.026721 2.593131 4.475467 2.434418 2.787918 35 H 6.189532 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601365 3.072200 3.328582 4.060265 37 H 2.447283 6.568870 8.109413 5.294507 6.158280 38 H 4.436490 8.158577 9.397655 7.228464 8.158790 39 H 6.782577 9.924000 11.104981 9.500520 10.454098 40 H 7.123270 8.923119 8.888347 9.048146 9.982966 41 H 4.915906 6.878536 6.613220 6.597485 7.520617 42 H 5.280937 6.500691 2.262600 3.352369 3.521167 43 H 4.705719 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152778 0.000000 10 N 15.692318 14.241992 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906809 12.360005 14 C 4.482830 2.875966 2.439846 3.780509 11.382387 15 C 4.939945 3.754935 3.294228 3.592553 10.950865 16 C 5.567004 4.248864 4.218090 4.001605 11.076296 17 C 6.188377 5.228548 5.172233 4.759771 11.240911 18 C 6.480329 5.909396 5.551300 4.993189 11.045318 19 C 5.720206 5.397874 4.773869 4.965377 11.291305 20 C 4.790562 4.292772 3.550329 4.489896 11.404077 21 C 5.789278 4.341411 3.766943 2.407524 9.951614 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770789 24 C 9.307864 7.569489 7.258464 1.376669 6.866863 25 C 10.636321 8.983057 8.586947 2.458409 5.391225 26 C 11.812570 10.040199 9.744166 3.736381 4.832167 27 C 13.047320 11.342773 10.980887 4.875602 3.509407 28 C 13.224814 11.694982 11.193744 5.074080 2.595322 29 C 12.193006 10.809218 10.209115 4.227291 3.511381 30 C 10.866000 9.435929 8.869648 2.843753 4.834318 31 C 14.584244 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348110 14.530747 34 H 5.852559 4.211139 4.460626 4.124713 11.207379 35 H 7.527434 6.992480 6.631732 5.388826 10.715973 36 H 6.043898 4.889516 4.045174 2.564759 9.716892 37 H 10.054821 8.032608 8.076626 3.348709 7.733639 38 H 11.852756 9.950851 9.786007 4.090287 5.633831 39 H 13.956588 12.179330 11.879760 5.838746 3.489605 40 H 12.511716 11.286186 10.589265 4.860620 3.493034 41 H 10.090127 8.811873 8.149832 2.474772 5.651828 42 H 3.932299 3.306860 2.067297 4.960680 12.152916 43 H 4.154912 2.790448 2.084614 5.115216 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680087 4.131122 2.687286 1.565049 0.000000 16 C 5.075406 5.052003 3.896610 2.591105 1.482717 17 C 5.831826 5.769938 4.997889 3.828725 2.454723 18 C 6.420095 5.923786 5.313465 4.369765 2.813793 19 C 5.880965 5.002141 4.510771 3.882128 2.425415 20 C 4.915479 3.924089 3.181873 2.683271 1.472572 21 C 5.488509 4.801292 2.599131 1.471724 1.581687 22 C 6.617469 6.182498 3.884516 2.622742 2.681129 23 C 8.507604 8.410279 6.087727 4.796096 4.887176 24 C 8.803028 8.386421 6.042509 4.837522 4.723849 25 C 10.203482 9.658058 7.322803 6.191118 5.953961 26 C 11.288790 10.873964 8.488797 7.335697 7.193066 27 C 12.581051 12.067124 9.696143 8.585980 8.361288 28 C 12.892436 12.178955 9.888080 8.853126 8.484810 29 C 11.961976 11.113201 8.913058 7.937717 7.470608 30 C 10.597495 9.809873 7.586689 6.568783 6.139921 31 C 14.289508 13.516051 11.248590 10.248157 9.840707 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062492 4.430555 34 H 5.123576 5.452549 4.160393 2.760435 2.221624 35 H 7.487814 6.976936 6.342146 5.359617 3.797979 36 H 5.964516 4.904571 2.758844 2.181698 2.211475 37 H 9.279818 9.333727 7.032226 5.737960 5.863565 38 H 11.218085 10.984310 8.576768 7.390341 7.387656 39 H 13.432850 13.002700 10.603220 9.479044 9.310660 40 H 12.389244 11.395558 9.305756 8.417706 7.852794 41 H 9.921519 9.004414 6.888210 5.944429 5.410479 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038874 3.620608 2.644912 22 C 3.104062 4.127110 4.621819 4.560535 3.864023 23 C 4.749560 5.578035 6.285469 6.595034 6.128451 24 C 4.827627 5.531206 5.927181 6.117639 5.736736 25 C 6.067549 6.585346 6.785165 7.002192 6.782390 26 C 7.181486 7.699352 8.009361 8.322464 8.108993 27 C 8.371931 8.778183 8.951735 9.268442 9.156059 28 C 8.607285 8.896252 8.841080 9.080281 9.073095 29 C 7.711398 7.960736 7.756708 7.893847 7.915861 30 C 6.402109 6.755999 6.652872 6.765520 6.684015 31 C 9.965124 10.178177 10.037212 10.281052 10.346890 32 H 5.610219 6.297482 7.014734 6.626635 5.763085 33 H 5.521715 6.145535 6.050666 4.955818 3.930062 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351440 3.677941 2.713043 37 H 5.576289 6.349197 7.144606 7.560277 7.137610 38 H 7.277491 7.885998 8.378705 8.743486 8.450269 39 H 9.256164 9.672141 9.917109 10.284039 10.163963 40 H 8.173671 8.321144 7.930504 7.993049 8.107850 41 H 5.810673 6.126940 5.869572 5.857330 5.793981 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133962 3.767926 2.485271 1.399635 31 C 8.826465 7.727468 6.624249 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897947 33 H 5.015760 6.466237 8.799932 8.613839 9.790036 34 H 2.970566 3.095088 4.331100 4.712689 6.045202 35 H 4.853016 5.237644 6.648658 6.199356 6.863572 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741017 2.737981 2.161617 39 H 8.219780 6.866638 5.076042 4.654665 3.404962 40 H 6.946887 6.154676 5.889920 4.632301 3.404502 41 H 4.474343 3.737273 4.031199 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216831 7.364726 43 H 3.071435 4.103664 6.084770 6.131388 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624966 12.745116 11.370419 33 H 11.060646 12.184825 12.180476 11.044723 9.796936 34 H 7.015340 8.278865 8.687530 7.934722 6.606616 35 H 8.041303 8.861588 8.658111 7.583730 6.612732 36 H 6.244970 7.312052 7.310665 6.236734 4.949917 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609157 9.727357 9.769077 8.696822 7.431332 43 H 8.483094 9.704564 9.980983 9.093751 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076731 5.522968 6.069691 0.000000 35 H 9.764733 8.052939 7.048895 4.189956 0.000000 36 H 8.628129 6.888608 4.887030 3.979839 5.095572 37 H 6.626175 9.743992 9.777932 5.031111 7.448059 38 H 4.584320 11.783612 11.265964 6.951137 8.482812 39 H 2.673876 14.058050 13.157522 9.082816 9.814604 40 H 2.675496 13.214894 11.231997 8.519247 7.681327 41 H 4.599064 10.739684 8.923926 6.167831 5.861535 42 H 11.075950 5.193386 2.573586 4.777061 6.232665 43 H 11.342322 4.808168 3.534775 4.762615 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283914 0.000000 39 H 8.303453 4.712077 2.456257 0.000000 40 H 6.566189 6.320937 4.954723 4.299459 0.000000 41 H 4.166717 4.772104 4.293532 4.954556 2.478842 42 H 2.497738 7.499050 8.825644 10.684815 8.972533 43 H 3.210385 6.966714 8.492534 10.558841 9.547273 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907805652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566853847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000019 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3256 3177. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001183 -0.000000164 0.000000049 2 9 -0.000000305 -0.000001814 -0.000000033 3 9 -0.000001179 0.000000768 -0.000000018 4 8 0.000000948 0.000000487 0.000000060 5 1 0.000001111 0.000000472 0.000000046 6 7 0.000000050 0.000001416 -0.000000040 7 7 0.000000807 0.000001040 0.000000057 8 7 0.000000249 0.000001315 -0.000000068 9 7 0.000000091 -0.000000004 -0.000000071 10 7 -0.000000835 -0.000001104 0.000000028 11 6 0.000000623 0.000001046 0.000000038 12 6 -0.000000270 0.000001604 0.000000039 13 6 0.000000147 0.000001389 -0.000000015 14 6 0.000000356 0.000000685 0.000000078 15 6 -0.000000309 0.000000124 -0.000000062 16 6 0.000000027 -0.000000632 0.000000043 17 6 -0.000000414 -0.000001077 0.000000029 18 6 -0.000001242 -0.000001108 -0.000000128 19 6 -0.000001346 -0.000000294 -0.000000101 20 6 -0.000000875 0.000000144 -0.000000001 21 6 0.000000009 0.000000430 0.000000032 22 6 0.000000396 0.000000088 0.000000000 23 6 0.000001060 -0.000000537 0.000000058 24 6 0.000000500 -0.000000386 0.000000048 25 6 0.000000167 -0.000000511 0.000000028 26 6 0.000000634 -0.000000786 0.000000107 27 6 0.000000369 -0.000000740 0.000000085 28 6 -0.000000364 -0.000000803 0.000000104 29 6 -0.000000842 -0.000000661 0.000000101 30 6 -0.000000558 -0.000000366 -0.000000036 31 6 -0.000000577 -0.000001082 -0.000000298 32 1 0.000000960 0.000000875 0.000000019 33 1 -0.000000694 0.000001837 -0.000000088 34 1 0.000000533 -0.000000752 0.000000043 35 1 -0.000001518 -0.000001394 -0.000000068 36 1 -0.000000403 0.000000765 -0.000000061 37 1 0.000001503 -0.000000819 0.000000117 38 1 0.000001181 -0.000000857 0.000000065 39 1 0.000000717 -0.000001109 0.000000034 40 1 -0.000001325 -0.000000522 -0.000000094 41 1 -0.000000835 -0.000000228 -0.000000067 42 1 -0.000000316 0.000001557 -0.000000053 43 1 0.000000585 0.000001707 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 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 19 71 79 DE= -2.27D-11 DEPred=-3.06D-12 R= 7.42D+00 Trust test= 7.42D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00227 0.00387 0.00885 0.01043 Eigenvalues --- 0.01291 0.01525 0.01554 0.01687 0.01822 Eigenvalues --- 0.01884 0.01915 0.01963 0.02058 0.02102 Eigenvalues --- 0.02131 0.02155 0.02163 0.02199 0.02205 Eigenvalues --- 0.02215 0.02232 0.02266 0.02367 0.02386 Eigenvalues --- 0.02502 0.02536 0.02582 0.02626 0.03013 Eigenvalues --- 0.03475 0.03728 0.04553 0.05085 0.05414 Eigenvalues --- 0.05744 0.05818 0.06371 0.06807 0.07397 Eigenvalues --- 0.08125 0.08671 0.09245 0.10383 0.11985 Eigenvalues --- 0.12967 0.15247 0.15817 0.15876 0.15974 Eigenvalues --- 0.15995 0.16005 0.16014 0.16047 0.16213 Eigenvalues --- 0.16556 0.17581 0.18345 0.20880 0.21540 Eigenvalues --- 0.22016 0.22569 0.22912 0.23474 0.23898 Eigenvalues --- 0.23950 0.24541 0.24671 0.24924 0.25056 Eigenvalues --- 0.25162 0.25482 0.25954 0.27018 0.27706 Eigenvalues --- 0.29394 0.30166 0.30871 0.31281 0.32961 Eigenvalues --- 0.33349 0.33987 0.34398 0.34928 0.34977 Eigenvalues --- 0.35216 0.35229 0.35317 0.35398 0.35417 Eigenvalues --- 0.35439 0.35596 0.35638 0.35806 0.35926 Eigenvalues --- 0.36085 0.36479 0.36742 0.40280 0.42193 Eigenvalues --- 0.42527 0.43214 0.44693 0.45870 0.46645 Eigenvalues --- 0.46763 0.47740 0.48265 0.49428 0.50187 Eigenvalues --- 0.50791 0.51610 0.52510 0.53078 0.54205 Eigenvalues --- 0.54512 0.56524 0.57676 0.58256 0.60999 Eigenvalues --- 0.64452 0.67751 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.48900923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74520292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12400 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.627158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678080 5.265820 7.283536 2 9 0 -1.110996 8.030006 3.892647 3 9 0 3.897608 9.709783 3.962344 4 8 0 3.114798 5.645544 4.846771 5 1 0 3.305233 5.419888 3.914600 6 7 0 5.271707 7.433072 0.934607 7 7 0 4.407569 6.016263 2.458106 8 7 0 4.979586 7.079145 3.073207 9 7 0 2.051254 7.512403 8.467071 10 7 0 -0.486671 9.388413 15.400650 11 6 0 4.606413 6.279105 1.178570 12 6 0 5.483529 7.910207 2.148523 13 6 0 4.950057 7.183755 4.521743 14 6 0 3.545527 6.938755 5.042117 15 6 0 2.435101 8.036289 4.933692 16 6 0 1.072685 7.564841 4.587274 17 6 0 0.123254 8.443645 4.216000 18 6 0 0.363705 9.863868 4.398245 19 6 0 1.651389 10.255479 4.347482 20 6 0 2.672409 9.404209 4.442830 21 6 0 3.087037 7.561475 6.294305 22 6 0 2.307705 6.889537 7.353858 23 6 0 1.028059 5.482532 8.855819 24 6 0 1.325753 6.727943 9.335107 25 6 0 0.937897 7.282070 10.646786 26 6 0 0.400902 6.469980 11.653010 27 6 0 0.030780 7.006930 12.875433 28 6 0 0.199888 8.375795 13.111777 29 6 0 0.742292 9.196078 12.116985 30 6 0 1.107057 8.648743 10.896923 31 6 0 -0.179847 8.936342 14.377849 32 1 0 4.258809 5.613493 0.402140 33 1 0 5.981498 8.834254 2.400747 34 1 0 0.846876 6.508629 4.651905 35 1 0 -0.458177 10.489155 4.741217 36 1 0 3.722745 8.338692 6.706019 37 1 0 0.461399 4.693855 9.328467 38 1 0 0.278876 5.404558 11.491316 39 1 0 -0.382928 6.371433 13.650106 40 1 0 0.873938 10.256036 12.302705 41 1 0 1.527997 9.277164 10.121266 42 1 0 5.324952 8.165700 4.797690 43 1 0 5.599255 6.415114 4.949555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188237 0.000000 3 F 5.975402 5.283240 0.000000 4 O 2.854150 4.945032 4.232380 0.000000 5 H 3.744475 5.129939 4.330864 0.977818 0.000000 6 N 7.610521 7.060115 4.029733 4.811708 4.098816 7 N 5.594466 6.047117 4.020557 2.741242 1.921505 8 N 5.649333 6.218586 2.980184 2.945874 2.502906 9 N 2.566544 5.585077 5.341355 4.209853 5.164889 10 N 9.357856 11.604705 12.253980 11.762823 12.730164 11 C 6.846349 6.566631 4.474523 4.010238 3.149156 12 C 6.916833 6.822322 3.007252 4.245012 3.750425 13 C 4.691674 6.152094 2.793097 2.416591 2.487026 14 C 3.363039 4.918874 2.994740 1.376983 1.906828 15 C 3.710842 3.695757 2.425495 2.487006 2.939597 16 C 3.594695 2.338236 3.601598 2.814474 3.168215 17 C 4.682503 1.341278 3.989135 4.144463 4.399879 18 C 5.585207 2.406953 3.564018 5.056079 5.351211 19 C 5.789458 3.576363 2.343421 4.862341 5.128892 20 C 5.117085 4.062670 1.351058 3.806105 4.068698 21 C 2.869455 4.859112 3.272659 2.401441 3.208894 22 C 1.742937 4.996816 4.688705 2.912800 3.870843 23 C 1.715099 5.974801 7.074606 4.522556 5.441055 24 C 2.543793 6.103563 6.661261 4.951508 5.917030 25 C 3.990562 7.097588 7.702951 6.407596 7.375251 26 C 4.708874 8.058707 9.048184 7.373589 8.331916 27 C 6.083944 9.112672 10.084688 8.707695 9.671467 28 C 6.769445 9.318280 9.958152 9.179395 10.147345 29 C 6.299592 8.510824 8.758886 8.431553 9.386554 30 C 4.982650 7.373092 7.549926 7.046600 8.000645 31 C 8.200847 10.565412 11.211895 10.607803 11.575440 32 H 7.357625 6.845289 5.439219 4.589611 3.644745 33 H 7.422585 7.292191 2.747314 4.936484 4.594785 34 H 3.026707 2.593130 4.475472 2.434411 2.787919 35 H 6.189524 2.682100 4.492987 6.019789 6.367419 36 H 3.735870 5.601375 3.072169 3.328580 4.060265 37 H 2.447284 6.568902 8.109399 5.294510 6.158285 38 H 4.436489 8.158706 9.397638 7.228451 8.158780 39 H 6.782577 9.924160 11.104968 9.500511 10.454092 40 H 7.123269 8.923242 8.888341 9.048151 9.982977 41 H 4.915905 6.878618 6.613210 6.597492 7.520628 42 H 5.280948 6.500687 2.262587 3.352369 3.521164 43 H 4.705737 6.982292 3.837321 2.602947 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192413 6.625580 6.152773 0.000000 10 N 15.692313 14.241995 13.681321 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821260 15.423192 12 C 1.321408 2.200127 1.341515 7.201584 14.609834 13 C 3.610147 2.432268 1.452609 4.906799 12.359981 14 C 4.482821 2.875973 2.439845 3.780507 11.382383 15 C 4.939927 3.754951 3.294227 3.592571 10.950900 16 C 5.566968 4.248871 4.218078 4.001645 11.076375 17 C 6.188325 5.228549 5.172214 4.759832 11.241041 18 C 6.480281 5.909403 5.551285 4.993251 11.045456 19 C 5.720176 5.397891 4.773864 4.965417 11.291396 20 C 4.790549 4.292795 3.550332 4.489908 11.404115 21 C 5.789269 4.341418 3.766943 2.407523 9.951613 22 C 7.091370 5.398187 5.049641 1.301143 8.877149 23 C 9.195583 7.255114 7.183477 2.306171 7.770787 24 C 9.307855 7.569493 7.258460 1.376668 6.866862 25 C 10.636312 8.983060 8.586940 2.458409 5.391224 26 C 11.812555 10.040194 9.744150 3.736377 4.832167 27 C 13.047308 11.342769 10.980871 4.875600 3.509407 28 C 13.224808 11.694985 11.193735 5.074081 2.595322 29 C 12.193005 10.809228 10.209113 4.227294 3.511381 30 C 10.865998 9.435940 8.869648 2.843758 4.834318 31 C 14.584238 13.101584 12.564388 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177914 33 H 2.148646 3.228254 2.129892 7.348089 14.530719 34 H 5.852523 4.211141 4.460613 4.124752 11.207454 35 H 7.527383 6.992485 6.631719 5.388903 10.716153 36 H 6.043892 4.889522 4.045174 2.564749 9.716877 37 H 10.054813 8.032613 8.076627 3.348709 7.733636 38 H 11.852735 9.950837 9.785983 4.090280 5.633831 39 H 13.956572 12.179321 11.879739 5.838742 3.489604 40 H 12.511720 11.286202 10.589269 4.860626 3.493034 41 H 10.090131 8.811892 8.149840 2.474781 5.651828 42 H 3.932301 3.306861 2.067298 4.960671 12.152890 43 H 4.154917 2.790433 2.084613 5.115200 12.454091 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480415 2.538601 0.000000 14 C 4.060494 3.615585 1.517734 0.000000 15 C 4.680088 4.131098 2.687288 1.565050 0.000000 16 C 5.075394 5.051963 3.896606 2.591103 1.482716 17 C 5.831803 5.769884 4.997882 3.828723 2.454722 18 C 6.420078 5.923735 5.313462 4.369765 2.813793 19 C 5.880964 5.002102 4.510773 3.882131 2.425418 20 C 4.915490 3.924065 3.181874 2.683271 1.472571 21 C 5.488508 4.801280 2.599133 1.471723 1.581688 22 C 6.617467 6.182486 3.884516 2.622742 2.681133 23 C 8.507602 8.410269 6.087728 4.796097 4.887179 24 C 8.803027 8.386408 6.042501 4.837520 4.723863 25 C 10.203483 9.658043 7.322790 6.191116 5.953983 26 C 11.288784 10.873942 8.488772 7.335688 7.193089 27 C 12.581047 12.067103 9.696117 8.585973 8.361316 28 C 12.892440 12.178939 9.888061 8.853123 8.484841 29 C 11.961985 11.113191 8.913048 7.937719 7.470637 30 C 10.597503 9.809865 7.586683 6.568786 6.139946 31 C 14.289512 13.516034 11.248568 10.248153 9.840740 32 H 1.080144 3.134436 4.462586 4.877959 5.452597 33 H 3.148550 1.079562 2.878654 4.062476 4.430518 34 H 5.123559 5.452513 4.160388 2.760433 2.221623 35 H 7.487794 6.976884 6.342148 5.359620 3.797981 36 H 5.964517 4.904562 2.758847 2.181696 2.211475 37 H 9.279816 9.333718 7.032229 5.737963 5.863567 38 H 11.218072 10.984282 8.576737 7.390327 7.387675 39 H 13.432842 13.002675 10.603188 9.479034 9.310688 40 H 12.389258 11.395554 9.305752 8.417712 7.852825 41 H 9.921533 9.004412 6.888216 5.944438 5.410503 42 H 4.144100 2.666178 1.086697 2.175199 2.895942 43 H 3.901867 3.177180 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451917 0.000000 19 C 2.762595 2.373863 1.346872 0.000000 20 C 2.441978 2.733556 2.354440 1.332755 0.000000 21 C 2.640375 3.725800 4.038885 3.620617 2.644909 22 C 3.104077 4.127134 4.621843 4.560550 3.864022 23 C 4.749576 5.578062 6.285494 6.595048 6.128450 24 C 4.827666 5.531266 5.927240 6.117676 5.736746 25 C 6.067603 6.585432 6.785252 7.002247 6.782409 26 C 7.181548 7.699452 8.009462 8.322527 8.109016 27 C 8.372001 8.778296 8.951852 9.268516 9.156088 28 C 8.607355 8.896366 8.841201 9.080359 9.073127 29 C 7.711461 7.960837 7.756818 7.893919 7.915891 30 C 6.402163 6.756084 6.652963 6.765580 6.684039 31 C 9.965199 10.178300 10.037342 10.281138 10.346925 32 H 5.610214 6.297468 7.014726 6.626644 5.763104 33 H 5.521663 6.145466 6.050595 4.955755 3.930016 34 H 1.082012 2.111381 3.399327 3.844321 3.429382 35 H 3.304368 2.190440 1.088166 2.158680 3.326667 36 H 3.480050 4.378076 4.351452 3.677947 2.713035 37 H 5.576301 6.349219 7.144625 7.560288 7.137608 38 H 7.277550 7.886095 8.378800 8.743545 8.450287 39 H 9.256238 9.672261 9.917232 10.284117 10.163992 40 H 8.173732 8.321243 7.930613 7.993122 8.107881 41 H 5.810716 6.127008 5.869648 5.857380 5.794001 42 H 4.299660 5.241496 5.259020 4.250286 2.948866 43 H 4.684331 5.885544 6.293554 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611561 2.217135 1.367255 0.000000 25 C 4.862197 3.588012 2.540478 1.475802 0.000000 26 C 6.092816 4.721719 3.031940 2.508898 1.400121 27 C 7.277326 5.973772 4.413123 3.780039 2.421865 28 C 7.448266 6.309159 5.212487 4.271560 2.795903 29 C 6.486398 5.518879 4.950484 3.764434 2.421399 30 C 5.127043 4.133966 3.767922 2.485271 1.399635 31 C 8.826464 7.727468 6.624248 5.707285 4.231642 32 H 6.315481 7.332222 9.050943 9.467984 10.897953 33 H 5.015742 6.466220 8.799918 8.613819 9.790013 34 H 2.970570 3.095103 4.331119 4.712728 6.045254 35 H 4.853034 5.237676 6.648693 6.199431 6.863684 36 H 1.085218 2.126519 4.476675 3.905405 4.939785 37 H 4.931872 3.482663 1.080052 2.210128 2.943446 38 H 6.288639 4.841473 2.741022 2.737980 2.161617 39 H 8.219773 6.866635 5.076044 4.654665 3.404962 40 H 6.946894 6.154680 5.889916 4.632301 3.404501 41 H 4.474352 3.737279 4.031194 2.675347 2.145878 42 H 2.759204 4.155282 6.490846 6.216823 7.364712 43 H 3.071438 4.103663 6.084770 6.131374 7.412038 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243902 13.624978 12.745133 11.370434 33 H 11.060616 12.184795 12.180450 11.044704 9.796919 34 H 7.015402 8.278933 8.687596 7.934780 6.606666 35 H 8.041434 8.861740 8.658268 7.583872 6.612851 36 H 6.244953 7.312035 7.310652 6.236727 4.949913 37 H 2.926053 4.256374 5.285689 5.303277 4.303262 38 H 1.084509 2.131884 3.385319 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609132 9.727329 9.769056 8.696811 7.431327 43 H 8.483053 9.704519 9.980947 9.093729 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035406 0.000000 33 H 13.469357 4.163579 0.000000 34 H 10.076802 5.522958 6.069645 0.000000 35 H 9.764904 8.052927 7.048824 4.189956 0.000000 36 H 8.628115 6.888612 4.887016 3.979842 5.095591 37 H 6.626172 9.743992 9.777920 5.031126 7.448086 38 H 4.584321 11.783605 11.265929 6.951197 8.482936 39 H 2.673876 14.058051 13.157488 9.082888 9.814764 40 H 2.675495 13.214916 11.231982 8.519303 7.681469 41 H 4.599064 10.739704 8.923915 6.167870 5.861632 42 H 11.075926 5.193388 2.573588 4.777060 6.232673 43 H 11.342280 4.808158 3.534795 4.762609 7.302993 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585471 2.283928 0.000000 39 H 8.303433 4.712082 2.456258 0.000000 40 H 6.566186 6.320928 4.954723 4.299458 0.000000 41 H 4.166721 4.772095 4.293532 4.954556 2.478842 42 H 2.497742 7.499053 8.825611 10.684781 8.972529 43 H 3.210390 6.966718 8.492484 10.558788 9.547257 41 42 43 41 H 0.000000 42 H 6.632698 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241849 0.0642005 0.0618376 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2893801121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2552849624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000076 0.000050 -0.000035 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2424 2001. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2490 1745. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001423 -0.000000239 0.000000135 2 9 -0.000000192 -0.000001713 0.000000051 3 9 -0.000001202 0.000000878 -0.000000076 4 8 0.000001062 0.000000367 0.000000503 5 1 0.000001119 0.000000650 -0.000000147 6 7 -0.000000287 0.000001318 0.000000237 7 7 0.000000863 0.000001052 -0.000000027 8 7 -0.000000207 0.000001353 -0.000000104 9 7 0.000000090 0.000000014 -0.000000001 10 7 -0.000000966 -0.000001083 -0.000000129 11 6 0.000000743 0.000001169 -0.000000292 12 6 0.000000348 0.000001494 -0.000000073 13 6 0.000000285 0.000001354 0.000000228 14 6 0.000000232 0.000000227 -0.000000218 15 6 -0.000000101 0.000000336 0.000000393 16 6 0.000000003 -0.000000815 -0.000000076 17 6 -0.000000529 -0.000001037 -0.000000063 18 6 -0.000000966 -0.000000722 0.000000012 19 6 -0.000001621 -0.000000965 0.000000087 20 6 -0.000001045 0.000000587 -0.000000470 21 6 -0.000000020 0.000000608 -0.000000300 22 6 0.000000207 0.000000052 0.000000031 23 6 0.000001053 -0.000000664 0.000000248 24 6 0.000000380 -0.000000391 -0.000000068 25 6 0.000000231 -0.000000580 0.000000002 26 6 0.000000479 -0.000000824 0.000000239 27 6 0.000000365 -0.000001202 -0.000000166 28 6 -0.000000451 -0.000000657 0.000000054 29 6 -0.000000728 -0.000000609 -0.000000219 30 6 -0.000000392 -0.000000185 0.000000074 31 6 -0.000000451 -0.000001008 0.000000101 32 1 0.000000918 0.000000899 0.000000088 33 1 -0.000000658 0.000001797 -0.000000127 34 1 0.000000514 -0.000000735 0.000000065 35 1 -0.000001522 -0.000001431 -0.000000048 36 1 -0.000000402 0.000000745 -0.000000020 37 1 0.000001538 -0.000000753 0.000000063 38 1 0.000001137 -0.000000773 0.000000084 39 1 0.000000629 -0.000001111 0.000000041 40 1 -0.000001311 -0.000000468 -0.000000070 41 1 -0.000000841 -0.000000253 0.000000019 42 1 -0.000000303 0.000001533 -0.000000078 43 1 0.000000579 0.000001782 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 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 0.000000398 RMS 0.000000117 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 80 DE= 3.64D-11 DEPred=-2.63D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00389 0.00889 0.01008 Eigenvalues --- 0.01283 0.01482 0.01556 0.01688 0.01823 Eigenvalues --- 0.01886 0.01927 0.01962 0.02055 0.02102 Eigenvalues --- 0.02128 0.02155 0.02162 0.02198 0.02205 Eigenvalues --- 0.02215 0.02231 0.02267 0.02365 0.02375 Eigenvalues --- 0.02500 0.02535 0.02576 0.02638 0.03012 Eigenvalues --- 0.03462 0.03750 0.04678 0.05101 0.05426 Eigenvalues --- 0.05794 0.05828 0.06415 0.06800 0.07388 Eigenvalues --- 0.08109 0.08639 0.09245 0.10401 0.11997 Eigenvalues --- 0.12904 0.15241 0.15787 0.15868 0.15972 Eigenvalues --- 0.15992 0.16004 0.16015 0.16048 0.16226 Eigenvalues --- 0.16542 0.17559 0.18472 0.20886 0.21446 Eigenvalues --- 0.22015 0.22604 0.22896 0.23455 0.23859 Eigenvalues --- 0.23964 0.24441 0.24613 0.24909 0.25015 Eigenvalues --- 0.25089 0.25475 0.25961 0.26864 0.27849 Eigenvalues --- 0.29275 0.30153 0.30843 0.30916 0.32942 Eigenvalues --- 0.33332 0.34136 0.34382 0.34928 0.34977 Eigenvalues --- 0.35200 0.35249 0.35317 0.35401 0.35422 Eigenvalues --- 0.35440 0.35601 0.35618 0.35801 0.35900 Eigenvalues --- 0.36080 0.36480 0.36791 0.40152 0.42228 Eigenvalues --- 0.42542 0.43479 0.44043 0.45869 0.46589 Eigenvalues --- 0.46663 0.47681 0.48208 0.49081 0.50174 Eigenvalues --- 0.50554 0.51792 0.52502 0.52989 0.54078 Eigenvalues --- 0.54356 0.56533 0.57695 0.58214 0.61085 Eigenvalues --- 0.64422 0.67921 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.19611078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31129 0.68871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000031 0.000004 NO Predicted change in Energy=-6.308167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678134 5.265800 7.283553 2 9 0 -1.111006 8.030007 3.892718 3 9 0 3.897598 9.709776 3.962319 4 8 0 3.114808 5.645539 4.846768 5 1 0 3.305225 5.419891 3.914591 6 7 0 5.271702 7.433077 0.934591 7 7 0 4.407539 6.016280 2.458087 8 7 0 4.979579 7.079148 3.073190 9 7 0 2.051268 7.512398 8.467070 10 7 0 -0.486732 9.388438 15.400613 11 6 0 4.606385 6.279122 1.178551 12 6 0 5.483539 7.910202 2.148508 13 6 0 4.950061 7.183754 4.521727 14 6 0 3.545536 6.938750 5.042113 15 6 0 2.435110 8.036284 4.933702 16 6 0 1.072687 7.564838 4.587304 17 6 0 0.123250 8.443643 4.216051 18 6 0 0.363705 9.863866 4.398299 19 6 0 1.651388 10.255474 4.347512 20 6 0 2.672411 9.404204 4.442836 21 6 0 3.087059 7.561468 6.294307 22 6 0 2.307733 6.889527 7.353864 23 6 0 1.028103 5.482515 8.855831 24 6 0 1.325775 6.727934 9.335110 25 6 0 0.937902 7.282068 10.646781 26 6 0 0.400880 6.469987 11.652998 27 6 0 0.030742 7.006943 12.875413 28 6 0 0.199861 8.375807 13.111757 29 6 0 0.742292 9.196081 12.116973 30 6 0 1.107073 8.648740 10.896919 31 6 0 -0.179892 8.936361 14.377820 32 1 0 4.258764 5.613521 0.402120 33 1 0 5.981528 8.834239 2.400733 34 1 0 0.846879 6.508626 4.651935 35 1 0 -0.458169 10.489152 4.741292 36 1 0 3.722771 8.338682 6.706018 37 1 0 0.461454 4.693832 9.328483 38 1 0 0.278842 5.404566 11.491303 39 1 0 -0.382988 6.371452 13.650078 40 1 0 0.873947 10.256038 12.302693 41 1 0 1.528034 9.277155 10.121268 42 1 0 5.324957 8.165699 4.797673 43 1 0 5.599264 6.415113 4.949533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975411 5.283236 0.000000 4 O 2.854146 4.945038 4.232379 0.000000 5 H 3.744472 5.129939 4.330854 0.977819 0.000000 6 N 7.610528 7.060156 4.029722 4.811716 4.098823 7 N 5.594461 6.047115 4.020531 2.741241 1.921505 8 N 5.649330 6.218600 2.980174 2.945876 2.502909 9 N 2.566544 5.585033 5.341366 4.209853 5.164887 10 N 9.357856 11.604599 12.253987 11.762824 12.730161 11 C 6.846351 6.566648 4.474497 4.010243 3.149160 12 C 6.916838 6.822363 3.007255 4.245019 3.750433 13 C 4.691666 6.152100 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994743 1.376983 1.906827 15 C 3.710848 3.695758 2.425496 2.487007 2.939591 16 C 3.594704 2.338236 3.601595 2.814477 3.168211 17 C 4.682513 1.341278 3.989132 4.144467 4.399877 18 C 5.585215 2.406953 3.564018 5.056083 5.351208 19 C 5.789464 3.576361 2.343421 4.862340 5.128884 20 C 5.117094 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859106 3.272670 2.401442 3.208893 22 C 1.742937 4.996799 4.688716 2.912800 3.870841 23 C 1.715099 5.974780 7.074616 4.522554 5.441052 24 C 2.543793 6.103517 6.661272 4.951508 5.917028 25 C 3.990562 7.097521 7.702961 6.407597 7.375249 26 C 4.708874 8.058623 9.048194 7.373593 8.331918 27 C 6.083944 9.112577 10.084697 8.707698 9.671468 28 C 6.769446 9.318188 9.958160 9.179396 10.147343 29 C 6.299592 8.510747 8.758894 8.431551 9.386549 30 C 4.982651 7.373028 7.549935 7.046598 8.000640 31 C 8.200848 10.565312 11.211903 10.607804 11.575437 32 H 7.357627 6.845299 5.439188 4.589614 3.644748 33 H 7.422593 7.292245 2.747340 4.936494 4.594794 34 H 3.026717 2.593131 4.475469 2.434415 2.787917 35 H 6.189531 2.682101 4.492988 6.019790 6.367415 36 H 3.735866 5.601370 3.072190 3.328581 4.060265 37 H 2.447284 6.568884 8.109408 5.294507 6.158280 38 H 4.436489 8.158622 9.397650 7.228458 8.158785 39 H 6.782577 9.924057 11.104977 9.500516 10.454095 40 H 7.123269 8.923168 8.888347 9.048147 9.982969 41 H 4.915906 6.878571 6.613218 6.597487 7.520620 42 H 5.280940 6.500690 2.262596 3.352369 3.521166 43 H 4.705723 6.982297 3.837325 2.602946 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152776 0.000000 10 N 15.692317 14.241992 13.681328 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423188 12 C 1.321408 2.200126 1.341515 7.201594 14.609846 13 C 3.610147 2.432270 1.452609 4.906805 12.359997 14 C 4.482827 2.875968 2.439846 3.780508 11.382385 15 C 4.939939 3.754938 3.294228 3.592559 10.950877 16 C 5.566992 4.248863 4.218085 4.001620 11.076325 17 C 6.188358 5.228543 5.172225 4.759794 11.240959 18 C 6.480312 5.909394 5.551294 4.993213 11.045370 19 C 5.720195 5.397876 4.773866 4.965393 11.291339 20 C 4.790557 4.292776 3.550330 4.489901 11.404092 21 C 5.789275 4.341412 3.766943 2.407524 9.951614 22 C 7.091377 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255110 7.183476 2.306171 7.770788 24 C 9.307861 7.569489 7.258462 1.376669 6.866862 25 C 10.636318 8.983057 8.586944 2.458409 5.391224 26 C 11.812565 10.040197 9.744160 3.736380 4.832167 27 C 13.047317 11.342770 10.980882 4.875602 3.509407 28 C 13.224813 11.694982 11.193741 5.074081 2.595322 29 C 12.193006 10.809221 10.209114 4.227292 3.511381 30 C 10.866000 9.435932 8.869648 2.843755 4.834318 31 C 14.584243 13.101581 12.564395 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177903 33 H 2.148646 3.228254 2.129892 7.348105 14.530740 34 H 5.852547 4.211137 4.460621 4.124727 11.207405 35 H 7.527416 6.992477 6.631727 5.388856 10.716040 36 H 6.043896 4.889518 4.045174 2.564756 9.716887 37 H 10.054818 8.032608 8.076626 3.348709 7.733638 38 H 11.852749 9.950845 9.785999 4.090285 5.633831 39 H 13.956583 12.179326 11.879753 5.838744 3.489605 40 H 12.511719 11.286190 10.589267 4.860622 3.493034 41 H 10.090130 8.811879 8.149835 2.474775 5.651827 42 H 3.932299 3.306860 2.067298 4.960677 12.152908 43 H 4.154914 2.790445 2.084614 5.115211 12.454120 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680086 4.131116 2.687287 1.565049 0.000000 16 C 5.075400 5.051991 3.896608 2.591104 1.482717 17 C 5.831814 5.769921 4.997886 3.828724 2.454722 18 C 6.420086 5.923771 5.313464 4.369765 2.813793 19 C 5.880960 5.002130 4.510772 3.882128 2.425416 20 C 4.915480 3.924082 3.181873 2.683271 1.472571 21 C 5.488508 4.801289 2.599132 1.471723 1.581687 22 C 6.617468 6.182495 3.884516 2.622741 2.681130 23 C 8.507603 8.410276 6.087727 4.796096 4.887177 24 C 8.803027 8.386418 6.042506 4.837521 4.723854 25 C 10.203482 9.658054 7.322798 6.191117 5.953969 26 C 11.288788 10.873958 8.488788 7.335694 7.193074 27 C 12.581049 12.067118 9.696134 8.585978 8.361297 28 C 12.892437 12.178951 9.888073 8.853125 8.484821 29 C 11.961979 11.113199 8.913054 7.937718 7.470619 30 C 10.597497 9.809872 7.586687 6.568784 6.139930 31 C 14.289509 13.516046 11.248583 10.248155 9.840718 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062489 4.430546 34 H 5.123568 5.452538 4.160391 2.760435 2.221623 35 H 7.487803 6.976920 6.342147 5.359618 3.797980 36 H 5.964516 4.904569 2.758845 2.181697 2.211475 37 H 9.279816 9.333724 7.032226 5.737961 5.863566 38 H 11.218080 10.984302 8.576758 7.390336 7.387662 39 H 13.432847 13.002692 10.603209 9.479041 9.310669 40 H 12.389249 11.395558 9.305754 8.417708 7.852806 41 H 9.921524 9.004414 6.888212 5.944432 5.410489 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901872 3.177172 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038879 3.620611 2.644911 22 C 3.104068 4.127120 4.621829 4.560541 3.864023 23 C 4.749566 5.578046 6.285480 6.595040 6.128451 24 C 4.827641 5.531229 5.927204 6.117653 5.736741 25 C 6.067569 6.585379 6.785198 7.002213 6.782398 26 C 7.181508 7.699388 8.009398 8.322487 8.109002 27 C 8.371956 8.778224 8.951778 9.268469 9.156070 28 C 8.607310 8.896294 8.841126 9.080311 9.073108 29 C 7.711422 7.960776 7.756752 7.893876 7.915874 30 C 6.402130 6.756033 6.652909 6.765545 6.684026 31 C 9.965151 10.178223 10.037261 10.281085 10.346904 32 H 5.610213 6.297471 7.014725 6.626633 5.763088 33 H 5.521701 6.145516 6.050647 4.955802 3.930051 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351446 3.677943 2.713040 37 H 5.576294 6.349207 7.144615 7.560282 7.137610 38 H 7.277511 7.886031 8.378739 8.743507 8.450275 39 H 9.256190 9.672184 9.917154 10.284068 10.163974 40 H 8.173695 8.321184 7.930548 7.993079 8.107863 41 H 5.810691 6.126969 5.869605 5.857352 5.793991 42 H 4.299661 5.241497 5.259019 4.250283 2.948865 43 H 4.684333 5.885547 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031939 2.508898 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486396 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133964 3.767925 2.485271 1.399635 31 C 8.826465 7.727468 6.624248 5.707285 4.231642 32 H 6.315478 7.332220 9.050943 9.467980 10.897948 33 H 5.015756 6.466233 8.799929 8.613834 9.790031 34 H 2.970567 3.095093 4.331107 4.712703 6.045220 35 H 4.853023 5.237657 6.648673 6.199385 6.863615 36 H 1.085218 2.126520 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288646 4.841478 2.741018 2.737981 2.161617 39 H 8.219777 6.866637 5.076042 4.654665 3.404962 40 H 6.946889 6.154677 5.889919 4.632301 3.404502 41 H 4.474346 3.737275 4.031198 2.675347 2.145878 42 H 2.759202 4.155282 6.490845 6.216829 7.364721 43 H 3.071437 4.103663 6.084769 6.131383 7.412054 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624969 12.745120 11.370423 33 H 11.060638 12.184817 12.180470 11.044720 9.796933 34 H 7.015361 8.278888 8.687554 7.934743 6.606635 35 H 8.041352 8.861644 8.658170 7.583786 6.612779 36 H 6.244965 7.312047 7.310661 6.236731 4.949915 37 H 2.926049 4.256372 5.285691 5.303281 4.303267 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609149 9.727348 9.769071 8.696819 7.431331 43 H 8.483080 9.704549 9.980970 9.093743 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076756 5.522961 6.069679 0.000000 35 H 9.764798 8.052929 7.048876 4.189956 0.000000 36 H 8.628125 6.888609 4.887027 3.979840 5.095580 37 H 6.626174 9.743991 9.777929 5.031116 7.448071 38 H 4.584320 11.783608 11.265954 6.951156 8.482856 39 H 2.673876 14.058049 13.157513 9.082840 9.814662 40 H 2.675495 13.214900 11.231995 8.519268 7.681384 41 H 4.599063 10.739690 8.923925 6.167847 5.861577 42 H 11.075942 5.193387 2.573587 4.777061 6.232669 43 H 11.342307 4.808166 3.534780 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585486 2.283917 0.000000 39 H 8.303447 4.712078 2.456258 0.000000 40 H 6.566188 6.320934 4.954723 4.299458 0.000000 41 H 4.166718 4.772101 4.293532 4.954556 2.478842 42 H 2.497740 7.499051 8.825633 10.684804 8.972532 43 H 3.210387 6.966714 8.492517 10.558823 9.547266 41 42 43 41 H 0.000000 42 H 6.632694 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902799655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561847971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000053 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001198 -0.000000280 0.000000071 2 9 -0.000000238 -0.000001766 0.000000042 3 9 -0.000001082 0.000000836 -0.000000123 4 8 0.000001018 0.000000417 0.000000039 5 1 0.000001077 0.000000507 0.000000061 6 7 0.000000005 0.000001416 -0.000000034 7 7 0.000000773 0.000001013 0.000000004 8 7 0.000000150 0.000001364 0.000000034 9 7 0.000000044 -0.000000025 0.000000063 10 7 -0.000000859 -0.000001100 -0.000000033 11 6 0.000000611 0.000001098 0.000000007 12 6 -0.000000133 0.000001530 -0.000000053 13 6 0.000000242 0.000001352 -0.000000012 14 6 0.000000299 0.000000573 -0.000000054 15 6 -0.000000264 0.000000052 0.000000012 16 6 -0.000000005 -0.000000628 0.000000011 17 6 -0.000000476 -0.000001167 -0.000000028 18 6 -0.000001246 -0.000001002 -0.000000007 19 6 -0.000001397 -0.000000286 -0.000000088 20 6 -0.000000950 0.000000174 -0.000000064 21 6 -0.000000002 0.000000467 -0.000000042 22 6 0.000000325 0.000000078 0.000000036 23 6 0.000001129 -0.000000492 0.000000072 24 6 0.000000445 -0.000000336 0.000000036 25 6 0.000000210 -0.000000520 0.000000011 26 6 0.000000608 -0.000000746 0.000000010 27 6 0.000000358 -0.000000935 0.000000031 28 6 -0.000000355 -0.000000818 -0.000000030 29 6 -0.000000782 -0.000000566 -0.000000062 30 6 -0.000000483 -0.000000460 -0.000000009 31 6 -0.000000633 -0.000000973 0.000000026 32 1 0.000000972 0.000000883 0.000000052 33 1 -0.000000695 0.000001847 -0.000000062 34 1 0.000000538 -0.000000727 0.000000044 35 1 -0.000001505 -0.000001422 -0.000000063 36 1 -0.000000359 0.000000834 -0.000000011 37 1 0.000001517 -0.000000804 0.000000096 38 1 0.000001163 -0.000000830 0.000000093 39 1 0.000000683 -0.000001116 0.000000070 40 1 -0.000001328 -0.000000496 -0.000000070 41 1 -0.000000852 -0.000000228 -0.000000047 42 1 -0.000000324 0.000001575 -0.000000038 43 1 0.000000602 0.000001707 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000022 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 81 DE= -1.64D-11 DEPred=-6.31D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00205 0.00221 0.00385 0.00894 0.01009 Eigenvalues --- 0.01289 0.01498 0.01553 0.01685 0.01823 Eigenvalues --- 0.01885 0.01918 0.01963 0.02054 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02199 0.02204 Eigenvalues --- 0.02215 0.02230 0.02266 0.02373 0.02379 Eigenvalues --- 0.02501 0.02535 0.02572 0.02632 0.03014 Eigenvalues --- 0.03423 0.03714 0.04577 0.05106 0.05422 Eigenvalues --- 0.05783 0.05808 0.06379 0.06816 0.07381 Eigenvalues --- 0.08114 0.08676 0.09243 0.10401 0.11970 Eigenvalues --- 0.13014 0.15211 0.15806 0.15874 0.15957 Eigenvalues --- 0.15992 0.16004 0.16012 0.16046 0.16216 Eigenvalues --- 0.16541 0.17538 0.18418 0.20893 0.21539 Eigenvalues --- 0.22014 0.22554 0.22896 0.23492 0.23890 Eigenvalues --- 0.23940 0.24550 0.24664 0.24915 0.25044 Eigenvalues --- 0.25130 0.25477 0.25954 0.26951 0.27760 Eigenvalues --- 0.29445 0.30142 0.30820 0.31199 0.32972 Eigenvalues --- 0.33333 0.34095 0.34362 0.34925 0.34971 Eigenvalues --- 0.35194 0.35220 0.35316 0.35402 0.35416 Eigenvalues --- 0.35443 0.35596 0.35639 0.35801 0.35909 Eigenvalues --- 0.36089 0.36491 0.36684 0.40241 0.42223 Eigenvalues --- 0.42541 0.43433 0.44760 0.45869 0.46527 Eigenvalues --- 0.46650 0.47688 0.48225 0.49333 0.50042 Eigenvalues --- 0.50657 0.51663 0.52487 0.53041 0.54186 Eigenvalues --- 0.54496 0.56530 0.57798 0.58279 0.61138 Eigenvalues --- 0.64383 0.67871 1.28314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.99068647D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05282965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-3.304759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678159 5.265789 7.283560 2 9 0 -1.111012 8.030011 3.892758 3 9 0 3.897594 9.709773 3.962307 4 8 0 3.114812 5.645536 4.846764 5 1 0 3.305222 5.419892 3.914585 6 7 0 5.271698 7.433080 0.934582 7 7 0 4.407528 6.016286 2.458077 8 7 0 4.979576 7.079150 3.073181 9 7 0 2.051276 7.512394 8.467069 10 7 0 -0.486762 9.388452 15.400594 11 6 0 4.606375 6.279129 1.178541 12 6 0 5.483541 7.910201 2.148500 13 6 0 4.950064 7.183752 4.521719 14 6 0 3.545541 6.938747 5.042110 15 6 0 2.435115 8.036281 4.933707 16 6 0 1.072688 7.564837 4.587319 17 6 0 0.123248 8.443645 4.216079 18 6 0 0.363707 9.863867 4.398331 19 6 0 1.651389 10.255472 4.347531 20 6 0 2.672412 9.404202 4.442840 21 6 0 3.087070 7.561463 6.294308 22 6 0 2.307747 6.889521 7.353866 23 6 0 1.028123 5.482506 8.855836 24 6 0 1.325785 6.727929 9.335110 25 6 0 0.937904 7.282067 10.646778 26 6 0 0.400871 6.469990 11.652992 27 6 0 0.030726 7.006950 12.875403 28 6 0 0.199847 8.375814 13.111745 29 6 0 0.742289 9.196084 12.116964 30 6 0 1.107078 8.648738 10.896914 31 6 0 -0.179914 8.936371 14.377804 32 1 0 4.258749 5.613531 0.402109 33 1 0 5.981535 8.834234 2.400726 34 1 0 0.846880 6.508625 4.651949 35 1 0 -0.458163 10.489152 4.741336 36 1 0 3.722785 8.338675 6.706018 37 1 0 0.461478 4.693821 9.328490 38 1 0 0.278830 5.404569 11.491298 39 1 0 -0.383013 6.371462 13.650067 40 1 0 0.873946 10.256041 12.302683 41 1 0 1.528046 9.277151 10.121265 42 1 0 5.324959 8.165698 4.797664 43 1 0 5.599269 6.415112 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744472 5.129943 4.330850 0.977819 0.000000 6 N 7.610532 7.060179 4.029717 4.811719 4.098826 7 N 5.594460 6.047122 4.020521 2.741240 1.921505 8 N 5.649329 6.218609 2.980169 2.945877 2.502910 9 N 2.566544 5.585008 5.341371 4.209855 5.164887 10 N 9.357857 11.604539 12.253988 11.762826 12.730161 11 C 6.846353 6.566663 4.474487 4.010244 3.149162 12 C 6.916841 6.822383 3.007255 4.245022 3.750436 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939590 16 C 3.594708 2.338236 3.601594 2.814480 3.168212 17 C 4.682516 1.341278 3.989131 4.144470 4.399879 18 C 5.585218 2.406953 3.564017 5.056084 5.351209 19 C 5.789466 3.576360 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859102 3.272676 2.401443 3.208893 22 C 1.742937 4.996788 4.688721 2.912801 3.870842 23 C 1.715099 5.974765 7.074621 4.522555 5.441053 24 C 2.543793 6.103490 6.661276 4.951509 5.917028 25 C 3.990563 7.097483 7.702965 6.407598 7.375249 26 C 4.708875 8.058578 9.048198 7.373597 8.331920 27 C 6.083945 9.112526 10.084701 8.707702 9.671470 28 C 6.769446 9.318136 9.958162 9.179398 10.147343 29 C 6.299593 8.510700 8.758895 8.431551 9.386547 30 C 4.982651 7.372988 7.549937 7.046597 8.000638 31 C 8.200849 10.565255 11.211904 10.607805 11.575437 32 H 7.357630 6.845314 5.439176 4.589616 3.644749 33 H 7.422595 7.292267 2.747347 4.936497 4.594797 34 H 3.026721 2.593131 4.475467 2.434418 2.787918 35 H 6.189532 2.682102 4.492988 6.019792 6.367416 36 H 3.735865 5.601366 3.072200 3.328582 4.060265 37 H 2.447283 6.568871 8.109412 5.294507 6.158280 38 H 4.436490 8.158579 9.397655 7.228463 8.158790 39 H 6.782577 9.924003 11.104981 9.500520 10.454098 40 H 7.123269 8.923121 8.888347 9.048146 9.982966 41 H 4.915906 6.878538 6.613220 6.597485 7.520617 42 H 5.280937 6.500691 2.262600 3.352369 3.521167 43 H 4.705719 6.982300 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152778 0.000000 10 N 15.692318 14.241992 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906808 12.360004 14 C 4.482830 2.875966 2.439846 3.780509 11.382386 15 C 4.939945 3.754935 3.294228 3.592553 10.950865 16 C 5.567004 4.248863 4.218089 4.001605 11.076297 17 C 6.188377 5.228547 5.172232 4.759773 11.240913 18 C 6.480329 5.909396 5.551299 4.993190 11.045321 19 C 5.720206 5.397874 4.773868 4.965378 11.291307 20 C 4.790562 4.292771 3.550329 4.489896 11.404078 21 C 5.789278 4.341411 3.766943 2.407524 9.951614 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255110 7.183477 2.306171 7.770788 24 C 9.307865 7.569489 7.258464 1.376669 6.866862 25 C 10.636321 8.983057 8.586947 2.458409 5.391224 26 C 11.812570 10.040199 9.744166 3.736381 4.832167 27 C 13.047321 11.342773 10.980887 4.875602 3.509407 28 C 13.224815 11.694982 11.193744 5.074080 2.595322 29 C 12.193006 10.809218 10.209114 4.227291 3.511381 30 C 10.866000 9.435929 8.869648 2.843754 4.834318 31 C 14.584244 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177899 33 H 2.148646 3.228254 2.129892 7.348110 14.530746 34 H 5.852560 4.211139 4.460626 4.124714 11.207380 35 H 7.527434 6.992479 6.631732 5.388828 10.715976 36 H 6.043898 4.889516 4.045174 2.564759 9.716891 37 H 10.054822 8.032608 8.076626 3.348709 7.733639 38 H 11.852757 9.950851 9.786006 4.090287 5.633831 39 H 13.956588 12.179330 11.879760 5.838745 3.489605 40 H 12.511717 11.286186 10.589265 4.860620 3.493034 41 H 10.090128 8.811873 8.149832 2.474773 5.651827 42 H 3.932299 3.306860 2.067297 4.960679 12.152915 43 H 4.154912 2.790448 2.084614 5.115216 12.454134 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680088 4.131122 2.687286 1.565049 0.000000 16 C 5.075406 5.052003 3.896610 2.591105 1.482717 17 C 5.831826 5.769938 4.997889 3.828725 2.454723 18 C 6.420095 5.923787 5.313465 4.369765 2.813793 19 C 5.880964 5.002142 4.510771 3.882128 2.425415 20 C 4.915479 3.924089 3.181873 2.683271 1.472572 21 C 5.488509 4.801292 2.599131 1.471724 1.581687 22 C 6.617469 6.182498 3.884516 2.622742 2.681129 23 C 8.507605 8.410279 6.087727 4.796096 4.887176 24 C 8.803028 8.386421 6.042508 4.837522 4.723849 25 C 10.203483 9.658058 7.322802 6.191118 5.953961 26 C 11.288791 10.873964 8.488796 7.335697 7.193066 27 C 12.581051 12.067124 9.696142 8.585980 8.361288 28 C 12.892437 12.178955 9.888080 8.853126 8.484811 29 C 11.961976 11.113201 8.913058 7.937717 7.470608 30 C 10.597495 9.809873 7.586689 6.568783 6.139921 31 C 14.289508 13.516050 11.248589 10.248156 9.840707 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062493 4.430555 34 H 5.123576 5.452549 4.160393 2.760435 2.221624 35 H 7.487813 6.976936 6.342146 5.359617 3.797979 36 H 5.964516 4.904571 2.758844 2.181698 2.211475 37 H 9.279818 9.333727 7.032226 5.737960 5.863565 38 H 11.218086 10.984310 8.576768 7.390340 7.387657 39 H 13.432850 13.002700 10.603219 9.479044 9.310660 40 H 12.389244 11.395558 9.305756 8.417706 7.852795 41 H 9.921519 9.004414 6.888210 5.944429 5.410480 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038874 3.620609 2.644912 22 C 3.104062 4.127110 4.621820 4.560535 3.864023 23 C 4.749560 5.578035 6.285469 6.595034 6.128451 24 C 4.827628 5.531207 5.927182 6.117640 5.736736 25 C 6.067550 6.585348 6.785167 7.002193 6.782390 26 C 7.181487 7.699354 8.009363 8.322465 8.108994 27 C 8.371932 8.778185 8.951737 9.268443 9.156060 28 C 8.607286 8.896254 8.841083 9.080283 9.073096 29 C 7.711399 7.960738 7.756711 7.893849 7.915862 30 C 6.402110 6.756000 6.652874 6.765522 6.684016 31 C 9.965125 10.178179 10.037214 10.281054 10.346890 32 H 5.610219 6.297482 7.014734 6.626635 5.763085 33 H 5.521715 6.145535 6.050667 4.955818 3.930062 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351441 3.677941 2.713043 37 H 5.576289 6.349198 7.144606 7.560277 7.137610 38 H 7.277492 7.885999 8.378706 8.743488 8.450269 39 H 9.256165 9.672143 9.917112 10.284041 10.163963 40 H 8.173672 8.321146 7.930506 7.993050 8.107850 41 H 5.810673 6.126941 5.869574 5.857331 5.793982 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133963 3.767926 2.485271 1.399635 31 C 8.826465 7.727468 6.624249 5.707285 4.231643 32 H 6.315478 7.332222 9.050944 9.467981 10.897947 33 H 5.015760 6.466238 8.799933 8.613839 9.790036 34 H 2.970566 3.095087 4.331100 4.712689 6.045202 35 H 4.853017 5.237645 6.648659 6.199358 6.863574 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741017 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946887 6.154676 5.889920 4.632301 3.404502 41 H 4.474343 3.737273 4.031199 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216831 7.364725 43 H 3.071435 4.103664 6.084770 6.131388 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745116 11.370420 33 H 11.060646 12.184825 12.180476 11.044723 9.796936 34 H 7.015341 8.278866 8.687531 7.934723 6.606616 35 H 8.041306 8.861591 8.658114 7.583733 6.612734 36 H 6.244970 7.312052 7.310664 6.236734 4.949917 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609157 9.727356 9.769076 8.696821 7.431332 43 H 8.483094 9.704564 9.980983 9.093751 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076731 5.522968 6.069691 0.000000 35 H 9.764737 8.052939 7.048895 4.189956 0.000000 36 H 8.628129 6.888609 4.887030 3.979839 5.095573 37 H 6.626175 9.743992 9.777932 5.031111 7.448059 38 H 4.584320 11.783612 11.265964 6.951137 8.482814 39 H 2.673876 14.058050 13.157522 9.082817 9.814607 40 H 2.675495 13.214894 11.231997 8.519248 7.681330 41 H 4.599063 10.739685 8.923926 6.167831 5.861537 42 H 11.075949 5.193386 2.573586 4.777061 6.232665 43 H 11.342321 4.808168 3.534775 4.762615 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283914 0.000000 39 H 8.303453 4.712077 2.456257 0.000000 40 H 6.566189 6.320937 4.954723 4.299458 0.000000 41 H 4.166717 4.772104 4.293532 4.954555 2.478841 42 H 2.497738 7.499050 8.825643 10.684814 8.972533 43 H 3.210385 6.966714 8.492533 10.558840 9.547272 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907477991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566526197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000022 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1869 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2012 737. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001166 -0.000000177 0.000000047 2 9 -0.000000300 -0.000001814 -0.000000031 3 9 -0.000001158 0.000000766 -0.000000025 4 8 0.000000937 0.000000480 0.000000047 5 1 0.000001111 0.000000464 0.000000045 6 7 0.000000065 0.000001421 -0.000000043 7 7 0.000000806 0.000001026 0.000000057 8 7 0.000000282 0.000001316 -0.000000057 9 7 0.000000073 -0.000000028 -0.000000044 10 7 -0.000000791 -0.000001161 -0.000000100 11 6 0.000000623 0.000001045 0.000000049 12 6 -0.000000310 0.000001615 0.000000025 13 6 0.000000129 0.000001382 -0.000000030 14 6 0.000000370 0.000000736 0.000000081 15 6 -0.000000300 0.000000082 -0.000000076 16 6 0.000000015 -0.000000626 0.000000039 17 6 -0.000000423 -0.000001073 0.000000027 18 6 -0.000001224 -0.000001096 -0.000000122 19 6 -0.000001365 -0.000000294 -0.000000097 20 6 -0.000000889 0.000000149 0.000000005 21 6 0.000000010 0.000000422 0.000000049 22 6 0.000000411 0.000000103 0.000000001 23 6 0.000001064 -0.000000512 0.000000065 24 6 0.000000503 -0.000000366 0.000000062 25 6 0.000000161 -0.000000516 0.000000038 26 6 0.000000674 -0.000000755 0.000000006 27 6 0.000000344 -0.000001051 0.000000006 28 6 -0.000000296 -0.000000900 -0.000000115 29 6 -0.000000714 -0.000000492 -0.000000143 30 6 -0.000000556 -0.000000465 -0.000000091 31 6 -0.000000770 -0.000000809 0.000000319 32 1 0.000000964 0.000000872 0.000000017 33 1 -0.000000692 0.000001838 -0.000000083 34 1 0.000000536 -0.000000762 0.000000043 35 1 -0.000001517 -0.000001398 -0.000000070 36 1 -0.000000404 0.000000772 -0.000000063 37 1 0.000001504 -0.000000817 0.000000113 38 1 0.000001175 -0.000000838 0.000000085 39 1 0.000000689 -0.000001113 0.000000104 40 1 -0.000001332 -0.000000466 -0.000000044 41 1 -0.000000843 -0.000000225 -0.000000044 42 1 -0.000000315 0.000001563 -0.000000051 43 1 0.000000586 0.000001703 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000051 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 82 DE= -6.41D-11 DEPred=-3.30D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00170 0.00224 0.00386 0.00876 0.01040 Eigenvalues --- 0.01290 0.01492 0.01554 0.01684 0.01822 Eigenvalues --- 0.01884 0.01917 0.01963 0.02058 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02199 0.02205 Eigenvalues --- 0.02215 0.02231 0.02266 0.02374 0.02386 Eigenvalues --- 0.02500 0.02533 0.02580 0.02628 0.03014 Eigenvalues --- 0.03459 0.03714 0.04496 0.05087 0.05413 Eigenvalues --- 0.05780 0.05815 0.06377 0.06801 0.07413 Eigenvalues --- 0.08117 0.08731 0.09244 0.10378 0.11975 Eigenvalues --- 0.12962 0.15263 0.15821 0.15878 0.15982 Eigenvalues --- 0.15997 0.16006 0.16012 0.16047 0.16211 Eigenvalues --- 0.16566 0.17582 0.18348 0.20888 0.21560 Eigenvalues --- 0.22019 0.22572 0.22910 0.23502 0.23901 Eigenvalues --- 0.23950 0.24558 0.24684 0.24925 0.25055 Eigenvalues --- 0.25181 0.25515 0.25970 0.27041 0.27738 Eigenvalues --- 0.29457 0.30173 0.30898 0.31299 0.32988 Eigenvalues --- 0.33354 0.34111 0.34405 0.34927 0.34977 Eigenvalues --- 0.35203 0.35232 0.35317 0.35400 0.35424 Eigenvalues --- 0.35441 0.35615 0.35647 0.35806 0.35915 Eigenvalues --- 0.36094 0.36497 0.36882 0.40273 0.42271 Eigenvalues --- 0.42545 0.43309 0.44803 0.45867 0.46649 Eigenvalues --- 0.46732 0.47732 0.48267 0.49461 0.50221 Eigenvalues --- 0.50742 0.51710 0.52527 0.53165 0.54280 Eigenvalues --- 0.54541 0.56548 0.57734 0.58261 0.61102 Eigenvalues --- 0.64426 0.67797 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.27347624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70208693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79111 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 A30 2.09346 -0.00000 0.00000 -0.00001 -0.00001 2.09345 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06753 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00001 -0.00001 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00001 0.00001 2.08717 A44 2.19228 0.00000 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0.00000 -0.00004 -0.00004 1.24676 D78 -1.90956 -0.00000 0.00000 -0.00004 -0.00004 -1.90960 D79 -2.69607 -0.00000 0.00000 -0.00004 -0.00004 -2.69611 D80 0.43076 -0.00000 0.00000 -0.00004 -0.00004 0.43072 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95239 0.00000 0.00000 0.00005 0.00005 -2.95234 D86 0.18992 0.00000 0.00000 0.00005 0.00005 0.18996 D87 0.20056 0.00000 0.00000 0.00005 0.00005 0.20061 D88 -2.94032 0.00000 0.00000 0.00005 0.00005 -2.94027 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12400 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.337628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678061 5.265828 7.283529 2 9 0 -1.110997 8.030004 3.892631 3 9 0 3.897606 9.709785 3.962343 4 8 0 3.114795 5.645547 4.846771 5 1 0 3.305237 5.419887 3.914602 6 7 0 5.271716 7.433066 0.934612 7 7 0 4.407582 6.016256 2.458113 8 7 0 4.979590 7.079145 3.073212 9 7 0 2.051248 7.512405 8.467070 10 7 0 -0.486648 9.388404 15.400663 11 6 0 4.606430 6.279095 1.178577 12 6 0 5.483529 7.910207 2.148528 13 6 0 4.950054 7.183759 4.521748 14 6 0 3.545523 6.938758 5.042117 15 6 0 2.435097 8.036290 4.933687 16 6 0 1.072682 7.564842 4.587265 17 6 0 0.123252 8.443644 4.215987 18 6 0 0.363701 9.863868 4.398233 19 6 0 1.651384 10.255480 4.347474 20 6 0 2.672405 9.404210 4.442825 21 6 0 3.087029 7.561479 6.294303 22 6 0 2.307695 6.889541 7.353855 23 6 0 1.028044 5.482539 8.855813 24 6 0 1.325745 6.727946 9.335105 25 6 0 0.937894 7.282071 10.646787 26 6 0 0.400904 6.469979 11.653012 27 6 0 0.030788 7.006927 12.875438 28 6 0 0.199898 8.375791 13.111784 29 6 0 0.742298 9.196076 12.116991 30 6 0 1.107057 8.648743 10.896926 31 6 0 -0.179830 8.936336 14.377859 32 1 0 4.258834 5.613478 0.402148 33 1 0 5.981490 8.834260 2.400750 34 1 0 0.846874 6.508629 4.651894 35 1 0 -0.458183 10.489154 4.741203 36 1 0 3.722735 8.338696 6.706018 37 1 0 0.461380 4.693863 9.328460 38 1 0 0.278877 5.404558 11.491315 39 1 0 -0.382917 6.371428 13.650111 40 1 0 0.873947 10.256033 12.302713 41 1 0 1.527994 9.277166 10.121268 42 1 0 5.324946 8.165706 4.797694 43 1 0 5.599253 6.415120 4.949564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188228 0.000000 3 F 5.975401 5.283240 0.000000 4 O 2.854152 4.945032 4.232380 0.000000 5 H 3.744476 5.129943 4.330867 0.977818 0.000000 6 N 7.610521 7.060115 4.029737 4.811706 4.098813 7 N 5.594468 6.047127 4.020565 2.741242 1.921505 8 N 5.649334 6.218587 2.980187 2.945874 2.502904 9 N 2.566544 5.585087 5.341356 4.209853 5.164889 10 N 9.357856 11.604735 12.253985 11.762824 12.730166 11 C 6.846349 6.566638 4.474530 4.010237 3.149155 12 C 6.916832 6.822318 3.007251 4.245009 3.750423 13 C 4.691677 6.152094 2.793098 2.416591 2.487025 14 C 3.363040 4.918874 2.994740 1.376983 1.906829 15 C 3.710839 3.695757 2.425495 2.487006 2.939599 16 C 3.594689 2.338236 3.601598 2.814474 3.168218 17 C 4.682496 1.341278 3.989135 4.144463 4.399883 18 C 5.585199 2.406953 3.564018 5.056079 5.351215 19 C 5.789453 3.576363 2.343421 4.862341 5.128896 20 C 5.117082 4.062670 1.351058 3.806105 4.068701 21 C 2.869455 4.859112 3.272659 2.401441 3.208895 22 C 1.742937 4.996818 4.688705 2.912800 3.870844 23 C 1.715099 5.974802 7.074606 4.522557 5.441057 24 C 2.543793 6.103573 6.661262 4.951508 5.917031 25 C 3.990562 7.097604 7.702953 6.407596 7.375252 26 C 4.708873 8.058724 9.048185 7.373588 8.331916 27 C 6.083944 9.112694 10.084690 8.707694 9.671467 28 C 6.769445 9.318304 9.958155 9.179395 10.147346 29 C 6.299592 8.510848 8.758890 8.431554 9.386556 30 C 4.982650 7.373111 7.549929 7.046601 8.000647 31 C 8.200848 10.565440 11.211900 10.607803 11.575442 32 H 7.357626 6.845302 5.439229 4.589611 3.644744 33 H 7.422583 7.292181 2.747306 4.936482 4.594782 34 H 3.026703 2.593130 4.475471 2.434411 2.787922 35 H 6.189516 2.682100 4.492987 6.019788 6.367423 36 H 3.735871 5.601375 3.072169 3.328580 4.060266 37 H 2.447284 6.568900 8.109398 5.294512 6.158286 38 H 4.436488 8.158721 9.397638 7.228449 8.158779 39 H 6.782577 9.924182 11.104970 9.500510 10.454092 40 H 7.123269 8.923267 8.888345 9.048152 9.982979 41 H 4.915905 6.878635 6.613213 6.597493 7.520631 42 H 5.280951 6.500686 2.262586 3.352369 3.521164 43 H 4.705742 6.982293 3.837320 2.602948 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192413 6.625582 6.152772 0.000000 10 N 15.692315 14.241997 13.681319 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821262 15.423196 12 C 1.321408 2.200127 1.341515 7.201582 14.609832 13 C 3.610147 2.432268 1.452609 4.906797 12.359975 14 C 4.482821 2.875975 2.439845 3.780507 11.382383 15 C 4.939927 3.754957 3.294228 3.592575 10.950909 16 C 5.566967 4.248878 4.218078 4.001653 11.076392 17 C 6.188326 5.228559 5.172216 4.759841 11.241064 18 C 6.480283 5.909413 5.551287 4.993258 11.045480 19 C 5.720179 5.397902 4.773867 4.965423 11.291412 20 C 4.790552 4.292803 3.550334 4.489912 11.404125 21 C 5.789269 4.341420 3.766943 2.407523 9.951614 22 C 7.091370 5.398189 5.049641 1.301143 8.877150 23 C 9.195582 7.255115 7.183477 2.306171 7.770788 24 C 9.307855 7.569494 7.258459 1.376668 6.866863 25 C 10.636312 8.983062 8.586938 2.458409 5.391225 26 C 11.812554 10.040194 9.744147 3.736377 4.832168 27 C 13.047307 11.342769 10.980868 4.875599 3.509407 28 C 13.224809 11.694986 11.193733 5.074081 2.595323 29 C 12.193007 10.809231 10.209112 4.227294 3.511382 30 C 10.866000 9.435943 8.869648 2.843758 4.834319 31 C 14.584240 13.101586 12.564387 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574517 16.177921 33 H 2.148647 3.228254 2.129892 7.348085 14.530714 34 H 5.852520 4.211146 4.460613 4.124761 11.207472 35 H 7.527386 6.992496 6.631722 5.388911 10.716182 36 H 6.043893 4.889524 4.045174 2.564747 9.716874 37 H 10.054812 8.032615 8.076628 3.348709 7.733636 38 H 11.852732 9.950835 9.785980 4.090279 5.633832 39 H 13.956570 12.179320 11.879736 5.838741 3.489605 40 H 12.511724 11.286206 10.589268 4.860626 3.493035 41 H 10.090134 8.811896 8.149841 2.474782 5.651829 42 H 3.932301 3.306861 2.067298 4.960668 12.152884 43 H 4.154917 2.790430 2.084612 5.115195 12.454079 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480415 2.538601 0.000000 14 C 4.060495 3.615583 1.517734 0.000000 15 C 4.680093 4.131095 2.687288 1.565050 0.000000 16 C 5.075399 5.051959 3.896605 2.591103 1.482716 17 C 5.831811 5.769881 4.997882 3.828723 2.454722 18 C 6.420088 5.923732 5.313462 4.369765 2.813793 19 C 5.880973 5.002100 4.510773 3.882131 2.425419 20 C 4.915498 3.924063 3.181874 2.683271 1.472571 21 C 5.488510 4.801279 2.599132 1.471723 1.581688 22 C 6.617468 6.182485 3.884515 2.622742 2.681134 23 C 8.507603 8.410268 6.087728 4.796098 4.887179 24 C 8.803028 8.386406 6.042499 4.837520 4.723866 25 C 10.203485 9.658041 7.322786 6.191115 5.953988 26 C 11.288785 10.873939 8.488767 7.335687 7.193094 27 C 12.581048 12.067100 9.696112 8.585972 8.361321 28 C 12.892443 12.178937 9.888055 8.853123 8.484848 29 C 11.961989 11.113190 8.913044 7.937719 7.470644 30 C 10.597507 9.809864 7.586680 6.568786 6.139952 31 C 14.289516 13.516032 11.248563 10.248154 9.840748 32 H 1.080144 3.134436 4.462586 4.877960 5.452603 33 H 3.148550 1.079562 2.878654 4.062473 4.430511 34 H 5.123561 5.452507 4.160388 2.760433 2.221623 35 H 7.487804 6.976882 6.342147 5.359620 3.797981 36 H 5.964519 4.904561 2.758846 2.181696 2.211475 37 H 9.279816 9.333717 7.032230 5.737964 5.863567 38 H 11.218070 10.984278 8.576731 7.390325 7.387678 39 H 13.432843 13.002671 10.603182 9.479033 9.310694 40 H 12.389264 11.395553 9.305748 8.417712 7.852833 41 H 9.921538 9.004411 6.888213 5.944439 5.410509 42 H 4.144101 2.666179 1.086697 2.175199 2.895940 43 H 3.901864 3.177182 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762595 2.373864 1.346872 0.000000 20 C 2.441977 2.733555 2.354440 1.332755 0.000000 21 C 2.640376 3.725800 4.038885 3.620616 2.644909 22 C 3.104079 4.127135 4.621843 4.560550 3.864022 23 C 4.749577 5.578062 6.285492 6.595047 6.128449 24 C 4.827672 5.531273 5.927246 6.117679 5.736749 25 C 6.067613 6.585444 6.785263 7.002255 6.782414 26 C 7.181558 7.699466 8.009474 8.322535 8.109020 27 C 8.372014 8.778313 8.951868 9.268527 9.156094 28 C 8.607369 8.896385 8.841220 9.080372 9.073134 29 C 7.711475 7.960856 7.756836 7.893932 7.915898 30 C 6.402175 6.756100 6.652978 6.765591 6.684045 31 C 9.965215 10.178322 10.037364 10.281153 10.346934 32 H 5.610222 6.297480 7.014740 6.626657 5.763114 33 H 5.521655 6.145456 6.050586 4.955746 3.930008 34 H 1.082012 2.111380 3.399327 3.844321 3.429382 35 H 3.304368 2.190440 1.088166 2.158680 3.326667 36 H 3.480050 4.378076 4.351451 3.677946 2.713034 37 H 5.576301 6.349218 7.144622 7.560286 7.137607 38 H 7.277558 7.886105 8.378810 8.743551 8.450290 39 H 9.256251 9.672279 9.917248 10.284128 10.163998 40 H 8.173747 8.321263 7.930633 7.993136 8.107890 41 H 5.810728 6.127023 5.869662 5.857390 5.794008 42 H 4.299659 5.241494 5.259019 4.250284 2.948864 43 H 4.684332 5.885545 6.293554 5.540446 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611561 2.217135 1.367255 0.000000 25 C 4.862197 3.588012 2.540478 1.475802 0.000000 26 C 6.092815 4.721719 3.031940 2.508898 1.400121 27 C 7.277325 5.973772 4.413123 3.780039 2.421865 28 C 7.448266 6.309159 5.212487 4.271560 2.795903 29 C 6.486398 5.518879 4.950483 3.764434 2.421399 30 C 5.127043 4.133966 3.767922 2.485271 1.399635 31 C 8.826465 7.727469 6.624248 5.707286 4.231643 32 H 6.315484 7.332225 9.050945 9.467987 10.897957 33 H 5.015739 6.466217 8.799915 8.613815 9.790009 34 H 2.970571 3.095107 4.331122 4.712736 6.045265 35 H 4.853033 5.237676 6.648691 6.199437 6.863697 36 H 1.085218 2.126519 4.476674 3.905403 4.939782 37 H 4.931872 3.482663 1.080052 2.210128 2.943445 38 H 6.288637 4.841472 2.741022 2.737979 2.161617 39 H 8.219772 6.866634 5.076044 4.654665 3.404962 40 H 6.946894 6.154681 5.889916 4.632301 3.404502 41 H 4.474353 3.737280 4.031194 2.675347 2.145878 42 H 2.759204 4.155282 6.490846 6.216821 7.364708 43 H 3.071438 4.103662 6.084771 6.131370 7.412031 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786293 2.423605 1.398813 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720882 2.454435 1.435741 2.455466 3.722322 32 H 11.924729 13.243905 13.624984 12.745140 11.370440 33 H 11.060611 12.184789 12.180445 11.044700 9.796915 34 H 7.015414 8.278947 8.687612 7.934795 6.606679 35 H 8.041449 8.861759 8.658290 7.583894 6.612868 36 H 6.244950 7.312032 7.310648 6.236724 4.949910 37 H 2.926053 4.256374 5.285689 5.303276 4.303261 38 H 1.084509 2.131884 3.385319 3.870638 3.400576 39 H 2.147672 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609127 9.727324 9.769050 8.696806 7.431323 43 H 8.483044 9.704509 9.980936 9.093719 7.780746 31 32 33 34 35 31 C 0.000000 32 H 15.035413 0.000000 33 H 13.469352 4.163579 0.000000 34 H 10.076819 5.522962 6.069637 0.000000 35 H 9.764930 8.052942 7.048815 4.189956 0.000000 36 H 8.628113 6.888614 4.887013 3.979843 5.095590 37 H 6.626172 9.743993 9.777918 5.031128 7.448082 38 H 4.584322 11.783605 11.265924 6.951206 8.482947 39 H 2.673876 14.058053 13.157483 9.082902 9.814783 40 H 2.675496 13.214925 11.231977 8.519319 7.681494 41 H 4.599065 10.739712 8.923912 6.167882 5.861648 42 H 11.075920 5.193389 2.573588 4.777059 6.232671 43 H 11.342269 4.808155 3.534798 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585468 2.283930 0.000000 39 H 8.303430 4.712083 2.456259 0.000000 40 H 6.566183 6.320928 4.954724 4.299459 0.000000 41 H 4.166718 4.772093 4.293532 4.954556 2.478842 42 H 2.497741 7.499054 8.825606 10.684775 8.972524 43 H 3.210389 6.966720 8.492475 10.558777 9.547247 41 42 43 41 H 0.000000 42 H 6.632694 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241844 0.0642005 0.0618376 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2889359198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2548407816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000092 0.000059 -0.000041 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2347 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3233 3125. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001476 -0.000000209 0.000000098 2 9 -0.000000227 -0.000001699 0.000000034 3 9 -0.000001234 0.000000915 -0.000000063 4 8 0.000001048 0.000000343 0.000000625 5 1 0.000001146 0.000000694 -0.000000188 6 7 -0.000000420 0.000001293 0.000000302 7 7 0.000000909 0.000001053 -0.000000058 8 7 -0.000000276 0.000001339 -0.000000075 9 7 0.000000109 0.000000012 0.000000014 10 7 -0.000001002 -0.000001042 -0.000000028 11 6 0.000000784 0.000001166 -0.000000394 12 6 0.000000481 0.000001517 -0.000000069 13 6 0.000000304 0.000001357 0.000000250 14 6 0.000000240 0.000000261 -0.000000319 15 6 -0.000000291 0.000000285 0.000000361 16 6 0.000000106 -0.000000846 -0.000000047 17 6 -0.000000429 -0.000001071 -0.000000021 18 6 -0.000001144 -0.000000799 -0.000000007 19 6 -0.000001563 -0.000000837 0.000000080 20 6 -0.000000912 0.000000471 -0.000000441 21 6 -0.000000067 0.000000617 -0.000000298 22 6 0.000000171 -0.000000006 0.000000022 23 6 0.000001018 -0.000000704 0.000000273 24 6 0.000000397 -0.000000361 -0.000000070 25 6 0.000000231 -0.000000597 0.000000000 26 6 0.000000444 -0.000000798 0.000000327 27 6 0.000000390 -0.000001041 -0.000000128 28 6 -0.000000486 -0.000000557 0.000000159 29 6 -0.000000825 -0.000000740 -0.000000066 30 6 -0.000000400 -0.000000101 0.000000165 31 6 -0.000000282 -0.000001223 -0.000000385 32 1 0.000000915 0.000000908 0.000000114 33 1 -0.000000654 0.000001781 -0.000000149 34 1 0.000000521 -0.000000629 0.000000073 35 1 -0.000001524 -0.000001415 -0.000000063 36 1 -0.000000391 0.000000740 -0.000000018 37 1 0.000001543 -0.000000746 0.000000048 38 1 0.000001143 -0.000000772 0.000000089 39 1 0.000000662 -0.000001090 0.000000001 40 1 -0.000001323 -0.000000521 -0.000000093 41 1 -0.000000858 -0.000000254 0.000000020 42 1 -0.000000290 0.000001505 -0.000000087 43 1 0.000000559 0.000001798 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000126 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 83 DE= 1.11D-10 DEPred=-3.34D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00194 0.00257 0.00386 0.00873 0.01009 Eigenvalues --- 0.01278 0.01454 0.01556 0.01688 0.01823 Eigenvalues --- 0.01886 0.01925 0.01963 0.02055 0.02102 Eigenvalues --- 0.02127 0.02155 0.02162 0.02198 0.02205 Eigenvalues --- 0.02215 0.02230 0.02266 0.02367 0.02377 Eigenvalues --- 0.02498 0.02532 0.02575 0.02640 0.03015 Eigenvalues --- 0.03451 0.03739 0.04623 0.05099 0.05428 Eigenvalues --- 0.05795 0.05856 0.06416 0.06795 0.07409 Eigenvalues --- 0.08101 0.08688 0.09244 0.10385 0.11981 Eigenvalues --- 0.12913 0.15230 0.15796 0.15870 0.15973 Eigenvalues --- 0.15993 0.16005 0.16015 0.16049 0.16221 Eigenvalues --- 0.16545 0.17557 0.18474 0.20888 0.21492 Eigenvalues --- 0.22017 0.22614 0.22895 0.23481 0.23857 Eigenvalues --- 0.23955 0.24469 0.24619 0.24910 0.25025 Eigenvalues --- 0.25081 0.25501 0.25973 0.26918 0.27842 Eigenvalues --- 0.29321 0.30164 0.30871 0.30938 0.32958 Eigenvalues --- 0.33340 0.34213 0.34401 0.34934 0.34979 Eigenvalues --- 0.35196 0.35250 0.35319 0.35403 0.35421 Eigenvalues --- 0.35442 0.35617 0.35626 0.35801 0.35891 Eigenvalues --- 0.36086 0.36524 0.36931 0.40009 0.42209 Eigenvalues --- 0.42549 0.43689 0.44228 0.45870 0.46629 Eigenvalues --- 0.46759 0.47665 0.48212 0.49129 0.50204 Eigenvalues --- 0.50544 0.51859 0.52524 0.53086 0.54116 Eigenvalues --- 0.54382 0.56557 0.57738 0.58225 0.61187 Eigenvalues --- 0.64399 0.67935 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.20111702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34933 0.65067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 -0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.281748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678124 5.265804 7.283549 2 9 0 -1.111006 8.030006 3.892706 3 9 0 3.897597 9.709778 3.962320 4 8 0 3.114806 5.645541 4.846769 5 1 0 3.305227 5.419891 3.914593 6 7 0 5.271706 7.433074 0.934594 7 7 0 4.407546 6.016276 2.458091 8 7 0 4.979581 7.079148 3.073193 9 7 0 2.051265 7.512399 8.467070 10 7 0 -0.486719 9.388433 15.400621 11 6 0 4.606394 6.279117 1.178555 12 6 0 5.483539 7.910202 2.148511 13 6 0 4.950060 7.183755 4.521730 14 6 0 3.545534 6.938752 5.042113 15 6 0 2.435107 8.036285 4.933699 16 6 0 1.072686 7.564838 4.587298 17 6 0 0.123249 8.443643 4.216042 18 6 0 0.363703 9.863866 4.398290 19 6 0 1.651386 10.255474 4.347507 20 6 0 2.672409 9.404205 4.442833 21 6 0 3.087054 7.561470 6.294306 22 6 0 2.307727 6.889529 7.353862 23 6 0 1.028095 5.482519 8.855828 24 6 0 1.325770 6.727936 9.335109 25 6 0 0.937901 7.282068 10.646782 26 6 0 0.400882 6.469986 11.652999 27 6 0 0.030748 7.006941 12.875416 28 6 0 0.199867 8.375804 13.111761 29 6 0 0.742295 9.196080 12.116976 30 6 0 1.107073 8.648740 10.896921 31 6 0 -0.179882 8.936357 14.377826 32 1 0 4.258777 5.613513 0.402124 33 1 0 5.981524 8.834241 2.400735 34 1 0 0.846878 6.508626 4.651929 35 1 0 -0.458173 10.489152 4.741281 36 1 0 3.722765 8.338685 6.706018 37 1 0 0.461443 4.693837 9.328479 38 1 0 0.278844 5.404566 11.491303 39 1 0 -0.382981 6.371449 13.650082 40 1 0 0.873950 10.256037 12.302697 41 1 0 1.528031 9.277156 10.121269 42 1 0 5.324954 8.165702 4.797675 43 1 0 5.599263 6.415116 4.949538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975410 5.283236 0.000000 4 O 2.854147 4.945038 4.232379 0.000000 5 H 3.744472 5.129941 4.330855 0.977819 0.000000 6 N 7.610527 7.060154 4.029724 4.811715 4.098822 7 N 5.594462 6.047119 4.020536 2.741241 1.921505 8 N 5.649330 6.218600 2.980176 2.945876 2.502908 9 N 2.566544 5.585041 5.341366 4.209853 5.164887 10 N 9.357856 11.604618 12.253988 11.762824 12.730162 11 C 6.846351 6.566650 4.474502 4.010242 3.149160 12 C 6.916838 6.822360 3.007256 4.245018 3.750432 13 C 4.691668 6.152100 2.793100 2.416591 2.487028 14 C 3.363036 4.918876 2.994743 1.376983 1.906827 15 C 3.710847 3.695758 2.425496 2.487007 2.939592 16 C 3.594702 2.338236 3.601595 2.814477 3.168212 17 C 4.682509 1.341278 3.989132 4.144467 4.399879 18 C 5.585212 2.406953 3.564018 5.056083 5.351209 19 C 5.789462 3.576361 2.343421 4.862340 5.128886 20 C 5.117092 4.062670 1.351057 3.806105 4.068692 21 C 2.869455 4.859106 3.272669 2.401442 3.208893 22 C 1.742937 4.996801 4.688715 2.912800 3.870842 23 C 1.715099 5.974782 7.074616 4.522554 5.441053 24 C 2.543793 6.103524 6.661271 4.951508 5.917028 25 C 3.990562 7.097532 7.702961 6.407597 7.375249 26 C 4.708874 8.058636 9.048194 7.373592 8.331917 27 C 6.083944 9.112592 10.084698 8.707698 9.671467 28 C 6.769446 9.318204 9.958161 9.179396 10.147343 29 C 6.299592 8.510762 8.758895 8.431551 9.386550 30 C 4.982651 7.373040 7.549935 7.046598 8.000641 31 C 8.200848 10.565330 11.211904 10.607804 11.575438 32 H 7.357627 6.845303 5.439194 4.589614 3.644747 33 H 7.422592 7.292239 2.747337 4.936493 4.594792 34 H 3.026715 2.593131 4.475469 2.434415 2.787918 35 H 6.189528 2.682101 4.492988 6.019790 6.367417 36 H 3.735867 5.601370 3.072188 3.328581 4.060265 37 H 2.447284 6.568885 8.109407 5.294507 6.158281 38 H 4.436489 8.158633 9.397649 7.228457 8.158784 39 H 6.782577 9.924072 11.104978 9.500515 10.454094 40 H 7.123269 8.923184 8.888348 9.048148 9.982971 41 H 4.915906 6.878582 6.613219 6.597488 7.520622 42 H 5.280942 6.500689 2.262595 3.352369 3.521166 43 H 4.705726 6.982297 3.837325 2.602947 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625577 6.152776 0.000000 10 N 15.692318 14.241993 13.681327 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423190 12 C 1.321408 2.200126 1.341515 7.201593 14.609845 13 C 3.610147 2.432270 1.452609 4.906804 12.359993 14 C 4.482827 2.875969 2.439846 3.780508 11.382385 15 C 4.939939 3.754942 3.294228 3.592562 10.950882 16 C 5.566991 4.248866 4.218085 4.001624 11.076335 17 C 6.188357 5.228547 5.172225 4.759800 11.240974 18 C 6.480312 5.909399 5.551294 4.993219 11.045385 19 C 5.720196 5.397881 4.773868 4.965397 11.291350 20 C 4.790558 4.292781 3.550331 4.489903 11.404098 21 C 5.789275 4.341414 3.766943 2.407524 9.951614 22 C 7.091376 5.398184 5.049642 1.301142 8.877149 23 C 9.195589 7.255110 7.183477 2.306171 7.770788 24 C 9.307861 7.569490 7.258462 1.376669 6.866862 25 C 10.636318 8.983058 8.586943 2.458409 5.391224 26 C 11.812564 10.040196 9.744159 3.736379 4.832167 27 C 13.047316 11.342770 10.980880 4.875601 3.509407 28 C 13.224813 11.694983 11.193740 5.074081 2.595322 29 C 12.193007 10.809222 10.209114 4.227292 3.511381 30 C 10.866001 9.435934 8.869648 2.843755 4.834318 31 C 14.584244 13.101582 12.564394 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177907 33 H 2.148646 3.228254 2.129892 7.348103 14.530738 34 H 5.852545 4.211139 4.460621 4.124732 11.207415 35 H 7.527416 6.992482 6.631728 5.388863 10.716059 36 H 6.043896 4.889519 4.045174 2.564755 9.716885 37 H 10.054818 8.032609 8.076626 3.348709 7.733638 38 H 11.852747 9.950844 9.785996 4.090284 5.633831 39 H 13.956582 12.179325 11.879751 5.838744 3.489605 40 H 12.511720 11.286193 10.589267 4.860623 3.493034 41 H 10.090131 8.811881 8.149835 2.474776 5.651828 42 H 3.932299 3.306860 2.067298 4.960676 12.152904 43 H 4.154914 2.790443 2.084614 5.115207 12.454113 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615593 1.517734 0.000000 15 C 4.680089 4.131114 2.687287 1.565049 0.000000 16 C 5.075402 5.051989 3.896608 2.591104 1.482717 17 C 5.831817 5.769918 4.997886 3.828724 2.454722 18 C 6.420089 5.923768 5.313464 4.369765 2.813793 19 C 5.880965 5.002128 4.510772 3.882129 2.425416 20 C 4.915484 3.924081 3.181873 2.683271 1.472571 21 C 5.488509 4.801288 2.599132 1.471723 1.581687 22 C 6.617468 6.182494 3.884516 2.622742 2.681131 23 C 8.507603 8.410275 6.087727 4.796096 4.887177 24 C 8.803028 8.386417 6.042504 4.837521 4.723856 25 C 10.203483 9.658053 7.322796 6.191117 5.953972 26 C 11.288788 10.873956 8.488785 7.335693 7.193077 27 C 12.581050 12.067116 9.696131 8.585977 8.361301 28 C 12.892438 12.178950 9.888070 8.853125 8.484825 29 C 11.961981 11.113198 8.913052 7.937718 7.470623 30 C 10.597499 9.809871 7.586685 6.568784 6.139934 31 C 14.289511 13.516045 11.248580 10.248155 9.840723 32 H 1.080144 3.134436 4.462587 4.877958 5.452593 33 H 3.148550 1.079562 2.878653 4.062487 4.430543 34 H 5.123569 5.452535 4.160391 2.760434 2.221623 35 H 7.487806 6.976918 6.342147 5.359618 3.797980 36 H 5.964517 4.904568 2.758845 2.181697 2.211475 37 H 9.279816 9.333724 7.032227 5.737961 5.863566 38 H 11.218079 10.984299 8.576754 7.390334 7.387664 39 H 13.432846 13.002690 10.603206 9.479040 9.310673 40 H 12.389252 11.395558 9.305752 8.417709 7.852811 41 H 9.921527 9.004415 6.888211 5.944433 5.410493 42 H 4.144100 2.666177 1.086697 2.175199 2.895939 43 H 3.901871 3.177173 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038879 3.620611 2.644911 22 C 3.104069 4.127121 4.621830 4.560542 3.864023 23 C 4.749567 5.578048 6.285480 6.595040 6.128451 24 C 4.827646 5.531234 5.927209 6.117657 5.736742 25 C 6.067575 6.585387 6.785207 7.002219 6.782401 26 C 7.181514 7.699398 8.009407 8.322493 8.109005 27 C 8.371963 8.778235 8.951790 9.268477 9.156074 28 C 8.607319 8.896307 8.841139 9.080320 9.073113 29 C 7.711430 7.960787 7.756764 7.893884 7.915878 30 C 6.402137 6.756043 6.652919 6.765552 6.684029 31 C 9.965161 10.178237 10.037275 10.281095 10.346909 32 H 5.610216 6.297476 7.014731 6.626639 5.763093 33 H 5.521697 6.145510 6.050642 4.955797 3.930047 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351446 3.677943 2.713040 37 H 5.576295 6.349207 7.144615 7.560282 7.137610 38 H 7.277516 7.886040 8.378747 8.743512 8.450278 39 H 9.256198 9.672196 9.917165 10.284075 10.163978 40 H 8.173703 8.321196 7.930561 7.993088 8.107868 41 H 5.810698 6.126978 5.869615 5.857359 5.793995 42 H 4.299661 5.241496 5.259019 4.250283 2.948864 43 H 4.684333 5.885547 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540478 1.475802 0.000000 26 C 6.092819 4.721721 3.031939 2.508898 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486396 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133964 3.767924 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315479 7.332222 9.050943 9.467982 10.897950 33 H 5.015755 6.466232 8.799928 8.613832 9.790029 34 H 2.970568 3.095095 4.331109 4.712707 6.045227 35 H 4.853024 5.237658 6.648674 6.199391 6.863625 36 H 1.085218 2.126520 4.476675 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288645 4.841477 2.741018 2.737980 2.161617 39 H 8.219777 6.866637 5.076042 4.654665 3.404962 40 H 6.946890 6.154677 5.889919 4.632301 3.404502 41 H 4.474347 3.737276 4.031198 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216828 7.364719 43 H 3.071436 4.103663 6.084769 6.131380 7.412050 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786293 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243899 13.624972 12.745124 11.370426 33 H 11.060635 12.184814 12.180468 11.044718 9.796931 34 H 7.015368 8.278896 8.687562 7.934751 6.606642 35 H 8.041363 8.861658 8.658186 7.583801 6.612792 36 H 6.244963 7.312045 7.310659 6.236730 4.949914 37 H 2.926049 4.256372 5.285691 5.303281 4.303267 38 H 1.084509 2.131883 3.385318 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609146 9.727345 9.769067 8.696816 7.431329 43 H 8.483075 9.704543 9.980964 9.093737 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035399 0.000000 33 H 13.469375 4.163579 0.000000 34 H 10.076765 5.522963 6.069674 0.000000 35 H 9.764816 8.052934 7.048871 4.189956 0.000000 36 H 8.628123 6.888610 4.887026 3.979840 5.095580 37 H 6.626174 9.743991 9.777928 5.031118 7.448071 38 H 4.584321 11.783608 11.265951 6.951162 8.482866 39 H 2.673876 14.058050 13.157510 9.082848 9.814676 40 H 2.675496 13.214905 11.231993 8.519277 7.681400 41 H 4.599064 10.739694 8.923924 6.167853 5.861588 42 H 11.075939 5.193387 2.573587 4.777061 6.232669 43 H 11.342300 4.808164 3.534782 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585484 2.283919 0.000000 39 H 8.303445 4.712079 2.456258 0.000000 40 H 6.566186 6.320934 4.954723 4.299459 0.000000 41 H 4.166717 4.772101 4.293532 4.954556 2.478842 42 H 2.497740 7.499051 8.825630 10.684801 8.972530 43 H 3.210386 6.966715 8.492511 10.558816 9.547261 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177256 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241859 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2900056967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2559105354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000060 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2855 2703. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001200 -0.000000276 0.000000085 2 9 -0.000000216 -0.000001766 0.000000051 3 9 -0.000001104 0.000000816 -0.000000118 4 8 0.000001018 0.000000408 0.000000034 5 1 0.000001073 0.000000512 0.000000068 6 7 0.000000019 0.000001422 -0.000000020 7 7 0.000000762 0.000001021 0.000000018 8 7 0.000000163 0.000001356 0.000000006 9 7 0.000000061 -0.000000001 0.000000022 10 7 -0.000000877 -0.000001080 0.000000009 11 6 0.000000602 0.000001109 0.000000003 12 6 -0.000000132 0.000001526 -0.000000052 13 6 0.000000234 0.000001353 -0.000000005 14 6 0.000000297 0.000000571 -0.000000033 15 6 -0.000000201 0.000000092 0.000000032 16 6 -0.000000012 -0.000000645 0.000000003 17 6 -0.000000545 -0.000001117 -0.000000051 18 6 -0.000001191 -0.000000981 -0.000000011 19 6 -0.000001396 -0.000000376 -0.000000073 20 6 -0.000000987 0.000000247 -0.000000083 21 6 0.000000016 0.000000468 -0.000000034 22 6 0.000000327 0.000000088 0.000000032 23 6 0.000001128 -0.000000530 0.000000064 24 6 0.000000445 -0.000000359 0.000000011 25 6 0.000000211 -0.000000510 0.000000020 26 6 0.000000581 -0.000000756 0.000000076 27 6 0.000000361 -0.000000799 0.000000074 28 6 -0.000000381 -0.000000796 0.000000044 29 6 -0.000000836 -0.000000630 0.000000056 30 6 -0.000000480 -0.000000409 0.000000020 31 6 -0.000000550 -0.000001088 -0.000000235 32 1 0.000000964 0.000000880 0.000000049 33 1 -0.000000692 0.000001841 -0.000000063 34 1 0.000000531 -0.000000762 0.000000045 35 1 -0.000001504 -0.000001433 -0.000000061 36 1 -0.000000371 0.000000817 -0.000000020 37 1 0.000001519 -0.000000803 0.000000096 38 1 0.000001162 -0.000000838 0.000000083 39 1 0.000000695 -0.000001100 0.000000034 40 1 -0.000001326 -0.000000526 -0.000000085 41 1 -0.000000844 -0.000000229 -0.000000057 42 1 -0.000000323 0.000001573 -0.000000041 43 1 0.000000600 0.000001709 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000031 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 84 DE= -6.73D-11 DEPred=-6.28D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00205 0.00219 0.00384 0.00884 0.01006 Eigenvalues --- 0.01282 0.01473 0.01553 0.01684 0.01823 Eigenvalues --- 0.01886 0.01920 0.01964 0.02054 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02199 0.02204 Eigenvalues --- 0.02215 0.02229 0.02266 0.02374 0.02381 Eigenvalues --- 0.02498 0.02532 0.02571 0.02634 0.03016 Eigenvalues --- 0.03408 0.03714 0.04537 0.05109 0.05430 Eigenvalues --- 0.05793 0.05829 0.06383 0.06807 0.07397 Eigenvalues --- 0.08107 0.08715 0.09242 0.10388 0.11967 Eigenvalues --- 0.13010 0.15199 0.15811 0.15872 0.15958 Eigenvalues --- 0.15993 0.16005 0.16013 0.16048 0.16213 Eigenvalues --- 0.16543 0.17537 0.18431 0.20900 0.21568 Eigenvalues --- 0.22015 0.22552 0.22893 0.23517 0.23885 Eigenvalues --- 0.23941 0.24570 0.24670 0.24917 0.25044 Eigenvalues --- 0.25118 0.25511 0.25967 0.26942 0.27785 Eigenvalues --- 0.29498 0.30148 0.30849 0.31236 0.32981 Eigenvalues --- 0.33329 0.34137 0.34366 0.34910 0.34972 Eigenvalues --- 0.35185 0.35227 0.35315 0.35403 0.35411 Eigenvalues --- 0.35445 0.35604 0.35639 0.35804 0.35898 Eigenvalues --- 0.36090 0.36526 0.36809 0.40191 0.42189 Eigenvalues --- 0.42549 0.43598 0.44782 0.45871 0.46596 Eigenvalues --- 0.46689 0.47674 0.48227 0.49359 0.50086 Eigenvalues --- 0.50620 0.51770 0.52502 0.53112 0.54226 Eigenvalues --- 0.54520 0.56547 0.57836 0.58278 0.61244 Eigenvalues --- 0.64359 0.67919 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.66951936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05123967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.127412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678162 5.265787 7.283561 2 9 0 -1.111013 8.030010 3.892763 3 9 0 3.897592 9.709772 3.962304 4 8 0 3.114813 5.645535 4.846764 5 1 0 3.305221 5.419892 3.914585 6 7 0 5.271700 7.433080 0.934581 7 7 0 4.407526 6.016288 2.458076 8 7 0 4.979576 7.079151 3.073180 9 7 0 2.051277 7.512394 8.467069 10 7 0 -0.486764 9.388454 15.400592 11 6 0 4.606374 6.279131 1.178540 12 6 0 5.483542 7.910201 2.148499 13 6 0 4.950064 7.183753 4.521718 14 6 0 3.545542 6.938747 5.042109 15 6 0 2.435115 8.036280 4.933707 16 6 0 1.072688 7.564836 4.587321 17 6 0 0.123247 8.443644 4.216083 18 6 0 0.363706 9.863866 4.398334 19 6 0 1.651388 10.255471 4.347533 20 6 0 2.672412 9.404201 4.442840 21 6 0 3.087071 7.561462 6.294308 22 6 0 2.307748 6.889520 7.353866 23 6 0 1.028126 5.482505 8.855836 24 6 0 1.325786 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400868 6.469991 11.652990 27 6 0 0.030722 7.006951 12.875401 28 6 0 0.199846 8.375814 13.111744 29 6 0 0.742291 9.196084 12.116964 30 6 0 1.107081 8.648738 10.896915 31 6 0 -0.179916 8.936373 14.377803 32 1 0 4.258747 5.613533 0.402108 33 1 0 5.981539 8.834233 2.400726 34 1 0 0.846880 6.508624 4.651951 35 1 0 -0.458164 10.489151 4.741341 36 1 0 3.722787 8.338675 6.706018 37 1 0 0.461481 4.693820 9.328490 38 1 0 0.278825 5.404571 11.491296 39 1 0 -0.383019 6.371464 13.650064 40 1 0 0.873949 10.256040 12.302683 41 1 0 1.528051 9.277150 10.121266 42 1 0 5.324958 8.165699 4.797663 43 1 0 5.599270 6.415113 4.949519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744472 5.129943 4.330849 0.977819 0.000000 6 N 7.610533 7.060183 4.029716 4.811720 4.098827 7 N 5.594460 6.047122 4.020518 2.741240 1.921505 8 N 5.649329 6.218611 2.980168 2.945877 2.502911 9 N 2.566544 5.585005 5.341372 4.209855 5.164887 10 N 9.357857 11.604533 12.253989 11.762826 12.730161 11 C 6.846354 6.566665 4.474485 4.010245 3.149163 12 C 6.916842 6.822387 3.007255 4.245023 3.750437 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594708 2.338236 3.601594 2.814480 3.168211 17 C 4.682515 1.341278 3.989131 4.144470 4.399879 18 C 5.585217 2.406953 3.564017 5.056085 5.351209 19 C 5.789466 3.576360 2.343421 4.862340 5.128882 20 C 5.117098 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859101 3.272677 2.401443 3.208893 22 C 1.742937 4.996787 4.688722 2.912801 3.870842 23 C 1.715099 5.974763 7.074622 4.522555 5.441053 24 C 2.543793 6.103487 6.661277 4.951509 5.917028 25 C 3.990563 7.097478 7.702966 6.407599 7.375249 26 C 4.708875 8.058572 9.048199 7.373597 8.331920 27 C 6.083945 9.112519 10.084702 8.707702 9.671470 28 C 6.769447 9.318130 9.958163 9.179398 10.147343 29 C 6.299593 8.510696 8.758897 8.431551 9.386547 30 C 4.982651 7.372985 7.549938 7.046597 8.000638 31 C 8.200849 10.565250 11.211905 10.607806 11.575437 32 H 7.357631 6.845316 5.439173 4.589616 3.644750 33 H 7.422596 7.292272 2.747350 4.936498 4.594798 34 H 3.026721 2.593131 4.475467 2.434418 2.787918 35 H 6.189531 2.682102 4.492988 6.019792 6.367416 36 H 3.735865 5.601365 3.072202 3.328582 4.060265 37 H 2.447283 6.568869 8.109413 5.294507 6.158280 38 H 4.436490 8.158572 9.397657 7.228464 8.158791 39 H 6.782577 9.923995 11.104982 9.500521 10.454098 40 H 7.123270 8.923119 8.888348 9.048146 9.982966 41 H 4.915906 6.878537 6.613221 6.597485 7.520616 42 H 5.280937 6.500691 2.262601 3.352369 3.521167 43 H 4.705719 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692319 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906809 12.360004 14 C 4.482831 2.875966 2.439846 3.780509 11.382386 15 C 4.939947 3.754934 3.294228 3.592553 10.950864 16 C 5.567007 4.248863 4.218090 4.001604 11.076295 17 C 6.188381 5.228546 5.172233 4.759770 11.240909 18 C 6.480333 5.909395 5.551300 4.993188 11.045316 19 C 5.720209 5.397872 4.773869 4.965377 11.291303 20 C 4.790563 4.292770 3.550329 4.489896 11.404077 21 C 5.789279 4.341410 3.766943 2.407524 9.951614 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195594 7.255110 7.183477 2.306171 7.770789 24 C 9.307866 7.569489 7.258464 1.376669 6.866862 25 C 10.636322 8.983057 8.586947 2.458409 5.391224 26 C 11.812571 10.040200 9.744166 3.736381 4.832167 27 C 13.047322 11.342773 10.980888 4.875602 3.509407 28 C 13.224815 11.694981 11.193744 5.074080 2.595322 29 C 12.193007 10.809217 10.209114 4.227291 3.511381 30 C 10.866000 9.435928 8.869647 2.843753 4.834318 31 C 14.584245 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348112 14.530748 34 H 5.852562 4.211138 4.460626 4.124713 11.207378 35 H 7.527438 6.992478 6.631732 5.388825 10.715969 36 H 6.043899 4.889516 4.045173 2.564759 9.716891 37 H 10.054823 8.032608 8.076626 3.348709 7.733639 38 H 11.852758 9.950852 9.786008 4.090287 5.633831 39 H 13.956589 12.179330 11.879761 5.838746 3.489605 40 H 12.511717 11.286185 10.589264 4.860620 3.493034 41 H 10.090128 8.811872 8.149831 2.474772 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152915 43 H 4.154911 2.790449 2.084614 5.115217 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680088 4.131124 2.687286 1.565049 0.000000 16 C 5.075407 5.052006 3.896610 2.591105 1.482717 17 C 5.831827 5.769942 4.997889 3.828725 2.454723 18 C 6.420096 5.923790 5.313465 4.369765 2.813793 19 C 5.880964 5.002144 4.510771 3.882128 2.425415 20 C 4.915479 3.924091 3.181872 2.683271 1.472572 21 C 5.488509 4.801293 2.599130 1.471724 1.581686 22 C 6.617470 6.182499 3.884516 2.622742 2.681128 23 C 8.507605 8.410280 6.087727 4.796096 4.887175 24 C 8.803029 8.386422 6.042509 4.837522 4.723848 25 C 10.203483 9.658059 7.322803 6.191118 5.953961 26 C 11.288791 10.873966 8.488798 7.335697 7.193065 27 C 12.581052 12.067126 9.696144 8.585981 8.361287 28 C 12.892437 12.178956 9.888080 8.853126 8.484810 29 C 11.961976 11.113201 8.913057 7.937717 7.470607 30 C 10.597495 9.809874 7.586688 6.568783 6.139920 31 C 14.289508 13.516051 11.248590 10.248157 9.840706 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123577 5.452552 4.160393 2.760435 2.221624 35 H 7.487814 6.976939 6.342146 5.359617 3.797979 36 H 5.964516 4.904572 2.758844 2.181698 2.211475 37 H 9.279819 9.333728 7.032226 5.737960 5.863565 38 H 11.218087 10.984312 8.576770 7.390341 7.387656 39 H 13.432851 13.002702 10.603221 9.479045 9.310659 40 H 12.389244 11.395558 9.305755 8.417706 7.852794 41 H 9.921519 9.004414 6.888209 5.944429 5.410479 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038874 3.620608 2.644912 22 C 3.104061 4.127109 4.621819 4.560534 3.864023 23 C 4.749559 5.578034 6.285468 6.595033 6.128451 24 C 4.827626 5.531204 5.927180 6.117638 5.736736 25 C 6.067548 6.585345 6.785163 7.002191 6.782390 26 C 7.181484 7.699349 8.009358 8.322462 8.108993 27 C 8.371929 8.778180 8.951732 9.268440 9.156059 28 C 8.607283 8.896250 8.841078 9.080280 9.073095 29 C 7.711398 7.960735 7.756707 7.893847 7.915861 30 C 6.402109 6.755998 6.652871 6.765520 6.684016 31 C 9.965122 10.178175 10.037209 10.281051 10.346889 32 H 5.610219 6.297482 7.014734 6.626634 5.763084 33 H 5.521719 6.145540 6.050672 4.955823 3.930066 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351441 3.677941 2.713044 37 H 5.576288 6.349196 7.144605 7.560276 7.137610 38 H 7.277488 7.885994 8.378701 8.743484 8.450268 39 H 9.256162 9.672137 9.917106 10.284037 10.163962 40 H 8.173670 8.321144 7.930503 7.993048 8.107850 41 H 5.810673 6.126940 5.869573 5.857330 5.793982 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315478 7.332222 9.050945 9.467981 10.897947 33 H 5.015762 6.466239 8.799934 8.613840 9.790038 34 H 2.970566 3.095087 4.331100 4.712688 6.045201 35 H 4.853016 5.237643 6.648657 6.199354 6.863569 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288650 4.841480 2.741017 2.737981 2.161617 39 H 8.219780 6.866638 5.076042 4.654665 3.404962 40 H 6.946887 6.154675 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031199 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216831 7.364726 43 H 3.071435 4.103664 6.084770 6.131389 7.412064 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745116 11.370419 33 H 11.060648 12.184827 12.180477 11.044724 9.796937 34 H 7.015339 8.278863 8.687529 7.934721 6.606616 35 H 8.041299 8.861584 8.658107 7.583728 6.612730 36 H 6.244971 7.312053 7.310665 6.236733 4.949917 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727357 9.769077 8.696821 7.431331 43 H 8.483096 9.704566 9.980984 9.093751 7.780768 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076729 5.522968 6.069694 0.000000 35 H 9.764730 8.052939 7.048901 4.189956 0.000000 36 H 8.628129 6.888608 4.887032 3.979839 5.095572 37 H 6.626175 9.743993 9.777933 5.031110 7.448057 38 H 4.584320 11.783613 11.265967 6.951134 8.482807 39 H 2.673876 14.058051 13.157524 9.082814 9.814599 40 H 2.675495 13.214893 11.231997 8.519247 7.681326 41 H 4.599063 10.739684 8.923927 6.167831 5.861535 42 H 11.075949 5.193386 2.573586 4.777061 6.232665 43 H 11.342322 4.808168 3.534773 4.762615 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585494 2.283913 0.000000 39 H 8.303454 4.712077 2.456257 0.000000 40 H 6.566188 6.320937 4.954723 4.299458 0.000000 41 H 4.166716 4.772104 4.293532 4.954555 2.478841 42 H 2.497737 7.499050 8.825645 10.684816 8.972532 43 H 3.210384 6.966714 8.492536 10.558843 9.547271 41 42 43 41 H 0.000000 42 H 6.632690 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907789745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566837947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000036 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3451 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1989 749. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001148 -0.000000164 0.000000028 2 9 -0.000000373 -0.000001833 -0.000000057 3 9 -0.000001157 0.000000775 -0.000000010 4 8 0.000000926 0.000000499 0.000000040 5 1 0.000001113 0.000000436 0.000000024 6 7 0.000000072 0.000001415 -0.000000073 7 7 0.000000838 0.000001017 0.000000040 8 7 0.000000303 0.000001316 -0.000000028 9 7 0.000000052 -0.000000079 -0.000000002 10 7 -0.000000771 -0.000001169 -0.000000100 11 6 0.000000610 0.000001016 0.000000083 12 6 -0.000000370 0.000001635 0.000000049 13 6 0.000000109 0.000001382 -0.000000051 14 6 0.000000390 0.000000827 0.000000080 15 6 -0.000000415 0.000000011 -0.000000147 16 6 0.000000020 -0.000000586 0.000000055 17 6 -0.000000269 -0.000001131 0.000000081 18 6 -0.000001306 -0.000001164 -0.000000128 19 6 -0.000001347 -0.000000130 -0.000000126 20 6 -0.000000799 0.000000016 0.000000049 21 6 -0.000000001 0.000000394 0.000000071 22 6 0.000000429 0.000000111 -0.000000012 23 6 0.000001069 -0.000000444 0.000000070 24 6 0.000000503 -0.000000337 0.000000097 25 6 0.000000158 -0.000000522 0.000000036 26 6 0.000000715 -0.000000727 -0.000000078 27 6 0.000000354 -0.000001100 -0.000000006 28 6 -0.000000277 -0.000000905 -0.000000136 29 6 -0.000000694 -0.000000464 -0.000000198 30 6 -0.000000574 -0.000000541 -0.000000123 31 6 -0.000000823 -0.000000761 0.000000422 32 1 0.000000983 0.000000871 0.000000010 33 1 -0.000000698 0.000001856 -0.000000081 34 1 0.000000545 -0.000000718 0.000000041 35 1 -0.000001523 -0.000001376 -0.000000075 36 1 -0.000000392 0.000000792 -0.000000060 37 1 0.000001495 -0.000000833 0.000000122 38 1 0.000001180 -0.000000847 0.000000091 39 1 0.000000690 -0.000001130 0.000000133 40 1 -0.000001335 -0.000000448 -0.000000038 41 1 -0.000000852 -0.000000219 -0.000000046 42 1 -0.000000320 0.000001567 -0.000000046 43 1 0.000000597 0.000001691 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001856 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000077 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 85 DE= -9.09D-13 DEPred=-7.13D-12 R= 1.28D-01 Trust test= 1.28D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00225 0.00385 0.00862 0.01046 Eigenvalues --- 0.01289 0.01454 0.01556 0.01684 0.01822 Eigenvalues --- 0.01885 0.01918 0.01964 0.02059 0.02102 Eigenvalues --- 0.02130 0.02155 0.02162 0.02199 0.02205 Eigenvalues --- 0.02215 0.02230 0.02266 0.02376 0.02391 Eigenvalues --- 0.02497 0.02531 0.02579 0.02632 0.03016 Eigenvalues --- 0.03459 0.03734 0.04446 0.05076 0.05423 Eigenvalues --- 0.05802 0.05820 0.06385 0.06801 0.07442 Eigenvalues --- 0.08122 0.08801 0.09244 0.10364 0.11945 Eigenvalues --- 0.12960 0.15293 0.15826 0.15884 0.15988 Eigenvalues --- 0.15998 0.16007 0.16014 0.16049 0.16207 Eigenvalues --- 0.16586 0.17590 0.18330 0.20884 0.21604 Eigenvalues --- 0.22021 0.22577 0.22919 0.23534 0.23907 Eigenvalues --- 0.23953 0.24582 0.24700 0.24928 0.25053 Eigenvalues --- 0.25217 0.25600 0.25983 0.27060 0.27762 Eigenvalues --- 0.29526 0.30184 0.30949 0.31472 0.33020 Eigenvalues --- 0.33360 0.34153 0.34417 0.34932 0.34980 Eigenvalues --- 0.35202 0.35237 0.35321 0.35401 0.35426 Eigenvalues --- 0.35442 0.35626 0.35659 0.35812 0.35908 Eigenvalues --- 0.36097 0.36534 0.37032 0.40292 0.42285 Eigenvalues --- 0.42556 0.43432 0.44930 0.45867 0.46658 Eigenvalues --- 0.46824 0.47739 0.48271 0.49545 0.50309 Eigenvalues --- 0.50784 0.51794 0.52555 0.53250 0.54357 Eigenvalues --- 0.54720 0.56578 0.57789 0.58277 0.61200 Eigenvalues --- 0.64422 0.67821 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.22144358D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24559 0.75441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 -0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 -0.00000 0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 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 0.000017 0.000004 NO Predicted change in Energy=-2.757466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678133 5.265799 7.283552 2 9 0 -1.111008 8.030009 3.892725 3 9 0 3.897596 9.709776 3.962315 4 8 0 3.114808 5.645539 4.846766 5 1 0 3.305225 5.419891 3.914590 6 7 0 5.271705 7.433076 0.934590 7 7 0 4.407542 6.016278 2.458086 8 7 0 4.979580 7.079149 3.073190 9 7 0 2.051268 7.512397 8.467070 10 7 0 -0.486731 9.388440 15.400612 11 6 0 4.606390 6.279120 1.178551 12 6 0 5.483539 7.910202 2.148508 13 6 0 4.950061 7.183754 4.521727 14 6 0 3.545536 6.938750 5.042112 15 6 0 2.435110 8.036283 4.933702 16 6 0 1.072686 7.564838 4.587305 17 6 0 0.123248 8.443644 4.216055 18 6 0 0.363704 9.863867 4.398305 19 6 0 1.651386 10.255474 4.347516 20 6 0 2.672410 9.404204 4.442836 21 6 0 3.087059 7.561467 6.294306 22 6 0 2.307733 6.889526 7.353863 23 6 0 1.028102 5.482515 8.855830 24 6 0 1.325774 6.727934 9.335109 25 6 0 0.937902 7.282068 10.646780 26 6 0 0.400879 6.469987 11.652997 27 6 0 0.030742 7.006944 12.875412 28 6 0 0.199861 8.375808 13.111756 29 6 0 0.742293 9.196081 12.116972 30 6 0 1.107074 8.648739 10.896918 31 6 0 -0.179891 8.936362 14.377819 32 1 0 4.258772 5.613517 0.402119 33 1 0 5.981526 8.834240 2.400733 34 1 0 0.846878 6.508626 4.651935 35 1 0 -0.458170 10.489152 4.741301 36 1 0 3.722772 8.338681 6.706018 37 1 0 0.461452 4.693832 9.328482 38 1 0 0.278840 5.404567 11.491302 39 1 0 -0.382989 6.371453 13.650078 40 1 0 0.873948 10.256038 12.302692 41 1 0 1.528034 9.277155 10.121267 42 1 0 5.324955 8.165701 4.797672 43 1 0 5.599265 6.415115 4.949533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975413 5.283235 0.000000 4 O 2.854148 4.945039 4.232379 0.000000 5 H 3.744473 5.129943 4.330854 0.977819 0.000000 6 N 7.610529 7.060164 4.029722 4.811716 4.098823 7 N 5.594462 6.047123 4.020532 2.741241 1.921505 8 N 5.649331 6.218604 2.980174 2.945876 2.502909 9 N 2.566544 5.585029 5.341368 4.209854 5.164888 10 N 9.357856 11.604591 12.253988 11.762825 12.730162 11 C 6.846353 6.566658 4.474498 4.010243 3.149161 12 C 6.916839 6.822368 3.007255 4.245019 3.750433 13 C 4.691667 6.152101 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906827 15 C 3.710848 3.695758 2.425497 2.487008 2.939592 16 C 3.594703 2.338236 3.601595 2.814478 3.168213 17 C 4.682510 1.341278 3.989132 4.144468 4.399880 18 C 5.585212 2.406953 3.564018 5.056083 5.351210 19 C 5.789462 3.576361 2.343421 4.862340 5.128886 20 C 5.117093 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996796 4.688717 2.912801 3.870842 23 C 1.715099 5.974774 7.074618 4.522555 5.441054 24 C 2.543793 6.103512 6.661273 4.951509 5.917029 25 C 3.990563 7.097515 7.702962 6.407598 7.375250 26 C 4.708874 8.058616 9.048196 7.373594 8.331919 27 C 6.083945 9.112570 10.084699 8.707700 9.671469 28 C 6.769446 9.318181 9.958161 9.179397 10.147344 29 C 6.299592 8.510740 8.758895 8.431552 9.386549 30 C 4.982651 7.373021 7.549936 7.046598 8.000640 31 C 8.200848 10.565305 11.211904 10.607805 11.575438 32 H 7.357630 6.845312 5.439189 4.589615 3.644748 33 H 7.422593 7.292247 2.747338 4.936494 4.594793 34 H 3.026716 2.593131 4.475468 2.434416 2.787919 35 H 6.189527 2.682102 4.492988 6.019791 6.367417 36 H 3.735866 5.601368 3.072193 3.328581 4.060265 37 H 2.447284 6.568878 8.109409 5.294508 6.158282 38 H 4.436489 8.158615 9.397652 7.228460 8.158787 39 H 6.782577 9.924050 11.104979 9.500517 10.454096 40 H 7.123269 8.923161 8.888348 9.048148 9.982970 41 H 4.915906 6.878565 6.613219 6.597487 7.520620 42 H 5.280941 6.500690 2.262597 3.352369 3.521166 43 H 4.705725 6.982299 3.837326 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625578 6.152776 0.000000 10 N 15.692317 14.241993 13.681328 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423190 12 C 1.321408 2.200126 1.341515 7.201594 14.609846 13 C 3.610147 2.432270 1.452609 4.906805 12.359996 14 C 4.482828 2.875969 2.439846 3.780509 11.382385 15 C 4.939942 3.754941 3.294228 3.592559 10.950877 16 C 5.566996 4.248867 4.218087 4.001618 11.076323 17 C 6.188365 5.228550 5.172228 4.759791 11.240953 18 C 6.480319 5.909400 5.551297 4.993208 11.045363 19 C 5.720201 5.397881 4.773868 4.965390 11.291335 20 C 4.790560 4.292780 3.550331 4.489901 11.404091 21 C 5.789276 4.341413 3.766943 2.407524 9.951614 22 C 7.091378 5.398184 5.049642 1.301142 8.877149 23 C 9.195590 7.255111 7.183477 2.306171 7.770788 24 C 9.307863 7.569490 7.258463 1.376669 6.866862 25 C 10.636319 8.983058 8.586944 2.458409 5.391224 26 C 11.812566 10.040198 9.744161 3.736380 4.832167 27 C 13.047318 11.342772 10.980882 4.875602 3.509407 28 C 13.224814 11.694983 11.193741 5.074080 2.595322 29 C 12.193007 10.809221 10.209114 4.227292 3.511381 30 C 10.866000 9.435933 8.869648 2.843755 4.834318 31 C 14.584244 13.101582 12.564395 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574511 16.177905 33 H 2.148646 3.228254 2.129892 7.348104 14.530738 34 H 5.852550 4.211141 4.460623 4.124726 11.207404 35 H 7.527424 6.992484 6.631730 5.388850 10.716030 36 H 6.043897 4.889518 4.045174 2.564756 9.716886 37 H 10.054820 8.032610 8.076626 3.348709 7.733638 38 H 11.852751 9.950847 9.786000 4.090285 5.633831 39 H 13.956584 12.179327 11.879754 5.838744 3.489605 40 H 12.511719 11.286191 10.589266 4.860622 3.493034 41 H 10.090130 8.811879 8.149834 2.474775 5.651828 42 H 3.932299 3.306860 2.067298 4.960676 12.152906 43 H 4.154913 2.790444 2.084614 5.115210 12.454118 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615594 1.517734 0.000000 15 C 4.680090 4.131117 2.687287 1.565049 0.000000 16 C 5.075405 5.051993 3.896609 2.591104 1.482717 17 C 5.831823 5.769925 4.997887 3.828724 2.454723 18 C 6.420094 5.923775 5.313464 4.369765 2.813793 19 C 5.880967 5.002133 4.510772 3.882128 2.425416 20 C 4.915484 3.924084 3.181873 2.683271 1.472571 21 C 5.488509 4.801289 2.599131 1.471723 1.581687 22 C 6.617469 6.182495 3.884516 2.622742 2.681130 23 C 8.507605 8.410277 6.087728 4.796096 4.887176 24 C 8.803029 8.386418 6.042506 4.837521 4.723853 25 C 10.203484 9.658054 7.322798 6.191117 5.953968 26 C 11.288790 10.873958 8.488789 7.335694 7.193073 27 C 12.581051 12.067118 9.696134 8.585978 8.361297 28 C 12.892438 12.178951 9.888073 8.853125 8.484820 29 C 11.961980 11.113198 8.913053 7.937718 7.470618 30 C 10.597498 9.809871 7.586686 6.568784 6.139929 31 C 14.289510 13.516046 11.248582 10.248156 9.840718 32 H 1.080144 3.134436 4.462588 4.877958 5.452594 33 H 3.148550 1.079562 2.878652 4.062488 4.430546 34 H 5.123573 5.452540 4.160392 2.760435 2.221623 35 H 7.487812 6.976924 6.342147 5.359618 3.797980 36 H 5.964517 4.904569 2.758845 2.181697 2.211475 37 H 9.279818 9.333725 7.032227 5.737961 5.863565 38 H 11.218082 10.984302 8.576759 7.390337 7.387662 39 H 13.432848 13.002693 10.603210 9.479041 9.310669 40 H 12.389250 11.395557 9.305753 8.417708 7.852805 41 H 9.921525 9.004414 6.888210 5.944432 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901871 3.177172 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725794 4.038877 3.620610 2.644911 22 C 3.104066 4.127117 4.621826 4.560539 3.864023 23 C 4.749564 5.578042 6.285475 6.595037 6.128451 24 C 4.827639 5.531224 5.927199 6.117650 5.736740 25 C 6.067567 6.585374 6.785192 7.002209 6.782397 26 C 7.181505 7.699383 8.009391 8.322483 8.109001 27 C 8.371953 8.778218 8.951771 9.268465 9.156069 28 C 8.607308 8.896289 8.841119 9.080306 9.073107 29 C 7.711420 7.960770 7.756744 7.893871 7.915872 30 C 6.402128 6.756027 6.652902 6.765541 6.684024 31 C 9.965149 10.178217 10.037254 10.281080 10.346902 32 H 5.610220 6.297482 7.014736 6.626641 5.763093 33 H 5.521702 6.145517 6.050648 4.955802 3.930050 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351444 3.677942 2.713041 37 H 5.576292 6.349203 7.144610 7.560279 7.137609 38 H 7.277509 7.886026 8.378733 8.743504 8.450275 39 H 9.256188 9.672178 9.917147 10.284063 10.163973 40 H 8.173692 8.321178 7.930541 7.993074 8.107862 41 H 5.810689 6.126964 5.869599 5.857348 5.793990 42 H 4.299660 5.241496 5.259018 4.250282 2.948863 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031939 2.508898 1.400121 27 C 7.277329 5.973774 4.413123 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486395 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133963 3.767925 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315480 7.332223 9.050945 9.467983 10.897950 33 H 5.015756 6.466233 8.799929 8.613833 9.790030 34 H 2.970567 3.095092 4.331106 4.712702 6.045219 35 H 4.853021 5.237653 6.648667 6.199378 6.863606 36 H 1.085218 2.126520 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288646 4.841478 2.741018 2.737981 2.161617 39 H 8.219778 6.866637 5.076042 4.654665 3.404962 40 H 6.946889 6.154677 5.889919 4.632301 3.404502 41 H 4.474345 3.737275 4.031198 2.675347 2.145878 42 H 2.759201 4.155281 6.490845 6.216828 7.364721 43 H 3.071436 4.103663 6.084770 6.131383 7.412054 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243900 13.624972 12.745123 11.370425 33 H 11.060638 12.184816 12.180469 11.044718 9.796931 34 H 7.015360 8.278887 8.687552 7.934742 6.606633 35 H 8.041343 8.861635 8.658160 7.583776 6.612770 36 H 6.244965 7.312047 7.310660 6.236731 4.949915 37 H 2.926050 4.256373 5.285691 5.303282 4.303267 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609149 9.727348 9.769069 8.696817 7.431329 43 H 8.483080 9.704549 9.980970 9.093741 7.780762 31 32 33 34 35 31 C 0.000000 32 H 15.035398 0.000000 33 H 13.469376 4.163579 0.000000 34 H 10.076755 5.522967 6.069679 0.000000 35 H 9.764788 8.052941 7.048877 4.189956 0.000000 36 H 8.628124 6.888610 4.887027 3.979840 5.095577 37 H 6.626174 9.743993 9.777929 5.031115 7.448065 38 H 4.584320 11.783611 11.265954 6.951155 8.482848 39 H 2.673876 14.058051 13.157513 9.082839 9.814653 40 H 2.675496 13.214902 11.231992 8.519267 7.681374 41 H 4.599064 10.739692 8.923923 6.167846 5.861568 42 H 11.075941 5.193387 2.573587 4.777061 6.232667 43 H 11.342306 4.808165 3.534780 4.762614 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585487 2.283918 0.000000 39 H 8.303447 4.712079 2.456258 0.000000 40 H 6.566187 6.320934 4.954723 4.299458 0.000000 41 H 4.166717 4.772101 4.293532 4.954556 2.478842 42 H 2.497739 7.499051 8.825634 10.684804 8.972530 43 H 3.210385 6.966716 8.492518 10.558823 9.547264 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177257 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241862 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902311959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561360290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000028 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2655 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000000269 0.000000103 2 9 -0.000000196 -0.000001766 0.000000042 3 9 -0.000001110 0.000000780 -0.000000104 4 8 0.000000973 0.000000411 0.000000070 5 1 0.000001089 0.000000511 0.000000057 6 7 0.000000039 0.000001404 -0.000000000 7 7 0.000000712 0.000001049 0.000000051 8 7 0.000000233 0.000001327 -0.000000042 9 7 -0.000000004 0.000000042 -0.000000028 10 7 -0.000000881 -0.000001099 -0.000000061 11 6 0.000000642 0.000001111 -0.000000007 12 6 -0.000000177 0.000001547 -0.000000050 13 6 0.000000188 0.000001362 0.000000008 14 6 0.000000323 0.000000618 0.000000014 15 6 -0.000000126 0.000000101 0.000000023 16 6 -0.000000056 -0.000000652 -0.000000036 17 6 -0.000000579 -0.000001092 -0.000000027 18 6 -0.000001058 -0.000000933 -0.000000044 19 6 -0.000001467 -0.000000503 -0.000000042 20 6 -0.000001046 0.000000352 -0.000000117 21 6 0.000000021 0.000000473 -0.000000030 22 6 0.000000364 0.000000078 0.000000048 23 6 0.000001113 -0.000000550 0.000000086 24 6 0.000000479 -0.000000385 0.000000000 25 6 0.000000195 -0.000000512 0.000000015 26 6 0.000000606 -0.000000792 0.000000092 27 6 0.000000325 -0.000000909 0.000000021 28 6 -0.000000362 -0.000000829 -0.000000005 29 6 -0.000000773 -0.000000582 -0.000000016 30 6 -0.000000493 -0.000000388 -0.000000026 31 6 -0.000000604 -0.000000987 0.000000003 32 1 0.000000932 0.000000892 0.000000040 33 1 -0.000000661 0.000001811 -0.000000077 34 1 0.000000531 -0.000000804 0.000000043 35 1 -0.000001511 -0.000001433 -0.000000035 36 1 -0.000000391 0.000000787 -0.000000039 37 1 0.000001526 -0.000000797 0.000000102 38 1 0.000001156 -0.000000828 0.000000070 39 1 0.000000661 -0.000001100 0.000000041 40 1 -0.000001314 -0.000000500 -0.000000068 41 1 -0.000000809 -0.000000239 -0.000000034 42 1 -0.000000308 0.000001574 -0.000000048 43 1 0.000000581 0.000001718 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000043 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 86 DE= 1.36D-12 DEPred=-2.76D-11 R=-4.95D-02 Trust test=-4.95D-02 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00262 0.00379 0.00856 0.01002 Eigenvalues --- 0.01272 0.01428 0.01559 0.01689 0.01823 Eigenvalues --- 0.01886 0.01926 0.01964 0.02054 0.02102 Eigenvalues --- 0.02126 0.02154 0.02162 0.02198 0.02205 Eigenvalues --- 0.02215 0.02228 0.02267 0.02363 0.02377 Eigenvalues --- 0.02495 0.02529 0.02569 0.02641 0.03010 Eigenvalues --- 0.03421 0.03781 0.04608 0.05068 0.05428 Eigenvalues --- 0.05782 0.05868 0.06419 0.06769 0.07403 Eigenvalues --- 0.08081 0.08708 0.09236 0.10423 0.11954 Eigenvalues --- 0.12888 0.15212 0.15805 0.15869 0.15969 Eigenvalues --- 0.15994 0.16005 0.16019 0.16050 0.16226 Eigenvalues --- 0.16553 0.17563 0.18509 0.20899 0.21430 Eigenvalues --- 0.22021 0.22594 0.22896 0.23488 0.23837 Eigenvalues --- 0.23979 0.24381 0.24635 0.24894 0.25004 Eigenvalues --- 0.25061 0.25509 0.25980 0.26837 0.27935 Eigenvalues --- 0.29286 0.30198 0.30767 0.30980 0.33002 Eigenvalues --- 0.33332 0.34236 0.34419 0.34923 0.34986 Eigenvalues --- 0.35188 0.35277 0.35322 0.35405 0.35421 Eigenvalues --- 0.35449 0.35617 0.35652 0.35799 0.35867 Eigenvalues --- 0.36092 0.36556 0.37056 0.39883 0.42176 Eigenvalues --- 0.42554 0.43586 0.44199 0.45870 0.46624 Eigenvalues --- 0.46792 0.47619 0.48197 0.49006 0.50260 Eigenvalues --- 0.50486 0.51953 0.52520 0.53136 0.54039 Eigenvalues --- 0.54419 0.56577 0.57743 0.58219 0.61277 Eigenvalues --- 0.64392 0.68042 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.39279275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59679 0.40321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.106117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678142 5.265796 7.283554 2 9 0 -1.111011 8.030008 3.892736 3 9 0 3.897592 9.709775 3.962309 4 8 0 3.114810 5.645539 4.846766 5 1 0 3.305225 5.419891 3.914589 6 7 0 5.271705 7.433075 0.934587 7 7 0 4.407538 6.016281 2.458084 8 7 0 4.979579 7.079149 3.073187 9 7 0 2.051270 7.512397 8.467069 10 7 0 -0.486741 9.388443 15.400607 11 6 0 4.606387 6.279121 1.178548 12 6 0 5.483541 7.910201 2.148505 13 6 0 4.950061 7.183755 4.521724 14 6 0 3.545538 6.938750 5.042111 15 6 0 2.435111 8.036283 4.933703 16 6 0 1.072686 7.564837 4.587309 17 6 0 0.123247 8.443643 4.216064 18 6 0 0.363703 9.863866 4.398314 19 6 0 1.651385 10.255472 4.347521 20 6 0 2.672409 9.404203 4.442836 21 6 0 3.087062 7.561467 6.294306 22 6 0 2.307737 6.889525 7.353864 23 6 0 1.028110 5.482512 8.855831 24 6 0 1.325778 6.727933 9.335109 25 6 0 0.937903 7.282068 10.646779 26 6 0 0.400873 6.469989 11.652993 27 6 0 0.030733 7.006946 12.875407 28 6 0 0.199857 8.375809 13.111753 29 6 0 0.742296 9.196081 12.116971 30 6 0 1.107079 8.648739 10.896919 31 6 0 -0.179898 8.936364 14.377815 32 1 0 4.258766 5.613520 0.402117 33 1 0 5.981531 8.834238 2.400729 34 1 0 0.846879 6.508624 4.651938 35 1 0 -0.458170 10.489151 4.741314 36 1 0 3.722775 8.338681 6.706017 37 1 0 0.461462 4.693829 9.328484 38 1 0 0.278830 5.404569 11.491297 39 1 0 -0.383004 6.371457 13.650071 40 1 0 0.873955 10.256037 12.302692 41 1 0 1.528046 9.277153 10.121269 42 1 0 5.324955 8.165702 4.797669 43 1 0 5.599267 6.415117 4.949530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975414 5.283234 0.000000 4 O 2.854147 4.945041 4.232379 0.000000 5 H 3.744472 5.129944 4.330852 0.977819 0.000000 6 N 7.610530 7.060172 4.029720 4.811718 4.098824 7 N 5.594461 6.047124 4.020527 2.741241 1.921505 8 N 5.649330 6.218607 2.980172 2.945876 2.502909 9 N 2.566544 5.585022 5.341371 4.209854 5.164887 10 N 9.357857 11.604575 12.253991 11.762825 12.730162 11 C 6.846352 6.566662 4.474494 4.010243 3.149161 12 C 6.916840 6.822376 3.007255 4.245021 3.750434 13 C 4.691666 6.152103 2.793101 2.416591 2.487029 14 C 3.363036 4.918877 2.994744 1.376983 1.906826 15 C 3.710849 3.695758 2.425497 2.487008 2.939591 16 C 3.594704 2.338236 3.601594 2.814479 3.168213 17 C 4.682511 1.341278 3.989131 4.144469 4.399881 18 C 5.585213 2.406953 3.564017 5.056084 5.351210 19 C 5.789462 3.576360 2.343421 4.862340 5.128885 20 C 5.117095 4.062670 1.351057 3.806106 4.068690 21 C 2.869455 4.859103 3.272675 2.401442 3.208893 22 C 1.742937 4.996793 4.688720 2.912800 3.870842 23 C 1.715099 5.974770 7.074620 4.522554 5.441053 24 C 2.543793 6.103504 6.661276 4.951508 5.917028 25 C 3.990563 7.097504 7.702965 6.407597 7.375249 26 C 4.708874 8.058600 9.048198 7.373595 8.331919 27 C 6.083944 9.112552 10.084702 8.707700 9.671468 28 C 6.769446 9.318166 9.958164 9.179397 10.147343 29 C 6.299593 8.510729 8.758898 8.431551 9.386548 30 C 4.982651 7.373013 7.549939 7.046597 8.000639 31 C 8.200849 10.565289 11.211907 10.607805 11.575438 32 H 7.357629 6.845315 5.439184 4.589615 3.644748 33 H 7.422594 7.292257 2.747343 4.936495 4.594795 34 H 3.026718 2.593131 4.475467 2.434417 2.787919 35 H 6.189527 2.682102 4.492988 6.019791 6.367418 36 H 3.735866 5.601367 3.072197 3.328581 4.060265 37 H 2.447284 6.568874 8.109411 5.294507 6.158280 38 H 4.436489 8.158598 9.397654 7.228460 8.158787 39 H 6.782577 9.924030 11.104982 9.500518 10.454096 40 H 7.123270 8.923153 8.888351 9.048147 9.982968 41 H 4.915906 6.878562 6.613222 6.597486 7.520619 42 H 5.280940 6.500690 2.262598 3.352369 3.521167 43 H 4.705723 6.982300 3.837326 2.602948 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625577 6.152777 0.000000 10 N 15.692319 14.241992 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423190 12 C 1.321408 2.200126 1.341515 7.201596 14.609849 13 C 3.610147 2.432270 1.452609 4.906806 12.359999 14 C 4.482829 2.875968 2.439846 3.780509 11.382386 15 C 4.939944 3.754939 3.294229 3.592558 10.950874 16 C 5.567001 4.248866 4.218088 4.001614 11.076315 17 C 6.188373 5.228550 5.172231 4.759784 11.240941 18 C 6.480327 5.909400 5.551299 4.993201 11.045349 19 C 5.720206 5.397879 4.773869 4.965385 11.291326 20 C 4.790563 4.292777 3.550331 4.489900 11.404088 21 C 5.789278 4.341412 3.766943 2.407524 9.951614 22 C 7.091379 5.398183 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183477 2.306171 7.770788 24 C 9.307864 7.569489 7.258463 1.376669 6.866863 25 C 10.636321 8.983057 8.586945 2.458409 5.391225 26 C 11.812568 10.040198 9.744163 3.736380 4.832167 27 C 13.047320 11.342771 10.980884 4.875602 3.509407 28 C 13.224815 11.694982 11.193742 5.074081 2.595323 29 C 12.193008 10.809220 10.209114 4.227291 3.511381 30 C 10.866002 9.435931 8.869647 2.843754 4.834318 31 C 14.584246 13.101582 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177904 33 H 2.148646 3.228254 2.129892 7.348108 14.530743 34 H 5.852554 4.211139 4.460624 4.124723 11.207398 35 H 7.527432 6.992483 6.631732 5.388840 10.716011 36 H 6.043898 4.889517 4.045174 2.564757 9.716888 37 H 10.054820 8.032608 8.076626 3.348709 7.733639 38 H 11.852753 9.950847 9.786002 4.090286 5.633831 39 H 13.956586 12.179328 11.879756 5.838745 3.489605 40 H 12.511720 11.286189 10.589265 4.860621 3.493034 41 H 10.090130 8.811877 8.149832 2.474774 5.651828 42 H 3.932299 3.306860 2.067297 4.960677 12.152909 43 H 4.154912 2.790446 2.084614 5.115211 12.454123 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615595 1.517734 0.000000 15 C 4.680090 4.131120 2.687286 1.565049 0.000000 16 C 5.075407 5.051998 3.896609 2.591104 1.482717 17 C 5.831826 5.769932 4.997888 3.828725 2.454723 18 C 6.420097 5.923782 5.313465 4.369765 2.813793 19 C 5.880968 5.002139 4.510771 3.882128 2.425415 20 C 4.915484 3.924087 3.181873 2.683271 1.472572 21 C 5.488510 4.801291 2.599131 1.471723 1.581687 22 C 6.617469 6.182497 3.884516 2.622742 2.681130 23 C 8.507604 8.410278 6.087727 4.796096 4.887176 24 C 8.803028 8.386420 6.042506 4.837521 4.723852 25 C 10.203483 9.658056 7.322799 6.191118 5.953967 26 C 11.288790 10.873961 8.488792 7.335695 7.193071 27 C 12.581051 12.067121 9.696137 8.585979 8.361294 28 C 12.892438 12.178953 9.888075 8.853126 8.484818 29 C 11.961979 11.113200 8.913054 7.937717 7.470616 30 C 10.597498 9.809873 7.586685 6.568783 6.139928 31 C 14.289510 13.516049 11.248584 10.248156 9.840715 32 H 1.080144 3.134436 4.462588 4.877958 5.452593 33 H 3.148550 1.079562 2.878652 4.062491 4.430551 34 H 5.123574 5.452544 4.160392 2.760435 2.221624 35 H 7.487815 6.976931 6.342146 5.359617 3.797979 36 H 5.964517 4.904570 2.758844 2.181698 2.211475 37 H 9.279817 9.333726 7.032226 5.737961 5.863565 38 H 11.218083 10.984306 8.576763 7.390338 7.387659 39 H 13.432849 13.002696 10.603214 9.479042 9.310666 40 H 12.389249 11.395559 9.305752 8.417707 7.852804 41 H 9.921524 9.004414 6.888208 5.944430 5.410487 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901872 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725792 4.038875 3.620609 2.644912 22 C 3.104065 4.127114 4.621823 4.560537 3.864023 23 C 4.749562 5.578039 6.285472 6.595035 6.128451 24 C 4.827636 5.531218 5.927192 6.117646 5.736739 25 C 6.067562 6.585365 6.785183 7.002203 6.782395 26 C 7.181498 7.699371 8.009379 8.322475 8.108999 27 C 8.371946 8.778205 8.951758 9.268456 9.156066 28 C 8.607302 8.896277 8.841107 9.080299 9.073104 29 C 7.711415 7.960762 7.756735 7.893866 7.915870 30 C 6.402124 6.756021 6.652894 6.765536 6.684023 31 C 9.965142 10.178205 10.037241 10.281072 10.346900 32 H 5.610221 6.297484 7.014738 6.626641 5.763091 33 H 5.521708 6.145526 6.050658 4.955811 3.930057 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713042 37 H 5.576291 6.349200 7.144607 7.560277 7.137610 38 H 7.277500 7.886013 8.378720 8.743496 8.450272 39 H 9.256179 9.672163 9.917132 10.284054 10.163970 40 H 8.173689 8.321172 7.930533 7.993069 8.107861 41 H 5.810688 6.126961 5.869595 5.857346 5.793990 42 H 4.299660 5.241496 5.259018 4.250281 2.948863 43 H 4.684334 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508899 1.400121 27 C 7.277330 5.973774 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271561 2.795903 29 C 6.486395 5.518877 4.950486 3.764434 2.421399 30 C 5.127039 4.133963 3.767925 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315480 7.332222 9.050944 9.467982 10.897949 33 H 5.015758 6.466235 8.799931 8.613836 9.790033 34 H 2.970567 3.095092 4.331104 4.712698 6.045215 35 H 4.853018 5.237648 6.648662 6.199369 6.863594 36 H 1.085218 2.126521 4.476675 3.905410 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288648 4.841479 2.741017 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946888 6.154676 5.889920 4.632301 3.404502 41 H 4.474344 3.737274 4.031199 2.675347 2.145878 42 H 2.759201 4.155281 6.490845 6.216829 7.364722 43 H 3.071435 4.103663 6.084770 6.131384 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243899 13.624970 12.745121 11.370424 33 H 11.060642 12.184821 12.180473 11.044721 9.796934 34 H 7.015353 8.278880 8.687547 7.934739 6.606631 35 H 8.041326 8.861616 8.658143 7.583763 6.612759 36 H 6.244967 7.312049 7.310662 6.236731 4.949915 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609152 9.727351 9.769072 8.696817 7.431329 43 H 8.483085 9.704554 9.980973 9.093742 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035397 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076749 5.522967 6.069684 0.000000 35 H 9.764770 8.052943 7.048887 4.189956 0.000000 36 H 8.628126 6.888610 4.887029 3.979840 5.095574 37 H 6.626175 9.743992 9.777931 5.031114 7.448060 38 H 4.584321 11.783610 11.265960 6.951147 8.482830 39 H 2.673876 14.058050 13.157518 9.082831 9.814632 40 H 2.675496 13.214901 11.231995 8.519265 7.681363 41 H 4.599064 10.739691 8.923925 6.167845 5.861562 42 H 11.075944 5.193387 2.573587 4.777061 6.232665 43 H 11.342310 4.808166 3.534778 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585490 2.283915 0.000000 39 H 8.303450 4.712077 2.456257 0.000000 40 H 6.566186 6.320936 4.954723 4.299459 0.000000 41 H 4.166715 4.772103 4.293532 4.954556 2.478842 42 H 2.497738 7.499051 8.825639 10.684809 8.972529 43 H 3.210384 6.966715 8.492525 10.558830 9.547263 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903601749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562650061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3256 3177. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1769 1275. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001147 -0.000000276 0.000000096 2 9 -0.000000100 -0.000001759 0.000000047 3 9 -0.000000998 0.000000809 -0.000000090 4 8 0.000000948 0.000000420 0.000000055 5 1 0.000001095 0.000000504 0.000000043 6 7 0.000000005 0.000001433 0.000000003 7 7 0.000000803 0.000000964 0.000000053 8 7 0.000000237 0.000001357 -0.000000010 9 7 0.000000085 0.000000000 0.000000048 10 7 -0.000000827 -0.000001119 -0.000000048 11 6 0.000000638 0.000001117 -0.000000013 12 6 -0.000000239 0.000001571 -0.000000074 13 6 0.000000195 0.000001350 -0.000000028 14 6 0.000000396 0.000000576 0.000000023 15 6 -0.000000109 0.000000077 0.000000046 16 6 -0.000000082 -0.000000690 0.000000001 17 6 -0.000000741 -0.000000968 -0.000000111 18 6 -0.000001004 -0.000000987 -0.000000045 19 6 -0.000001482 -0.000000552 -0.000000045 20 6 -0.000001171 0.000000439 -0.000000099 21 6 0.000000036 0.000000454 0.000000002 22 6 0.000000333 0.000000103 0.000000037 23 6 0.000001101 -0.000000537 0.000000062 24 6 0.000000466 -0.000000384 -0.000000044 25 6 0.000000190 -0.000000520 0.000000032 26 6 0.000000602 -0.000000772 0.000000099 27 6 0.000000400 -0.000000900 0.000000054 28 6 -0.000000346 -0.000000849 -0.000000022 29 6 -0.000000830 -0.000000578 -0.000000023 30 6 -0.000000520 -0.000000385 -0.000000018 31 6 -0.000000642 -0.000000974 -0.000000021 32 1 0.000000969 0.000000871 0.000000040 33 1 -0.000000692 0.000001838 -0.000000070 34 1 0.000000531 -0.000000853 0.000000057 35 1 -0.000001508 -0.000001438 -0.000000081 36 1 -0.000000378 0.000000826 -0.000000037 37 1 0.000001525 -0.000000791 0.000000090 38 1 0.000001189 -0.000000836 0.000000092 39 1 0.000000720 -0.000001106 0.000000062 40 1 -0.000001349 -0.000000498 -0.000000080 41 1 -0.000000869 -0.000000223 -0.000000064 42 1 -0.000000309 0.000001583 -0.000000038 43 1 0.000000585 0.000001703 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000046 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 87 DE= 5.91D-12 DEPred=-7.11D-12 R=-8.32D-01 Trust test=-8.32D-01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00242 0.00379 0.00849 0.01013 Eigenvalues --- 0.01292 0.01437 0.01562 0.01707 0.01823 Eigenvalues --- 0.01889 0.01923 0.01966 0.02054 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02198 0.02205 Eigenvalues --- 0.02216 0.02230 0.02267 0.02374 0.02390 Eigenvalues --- 0.02494 0.02526 0.02567 0.02646 0.03021 Eigenvalues --- 0.03378 0.03727 0.04640 0.05038 0.05435 Eigenvalues --- 0.05786 0.05824 0.06388 0.06803 0.07399 Eigenvalues --- 0.08113 0.08879 0.09237 0.10416 0.11884 Eigenvalues --- 0.13038 0.15190 0.15825 0.15864 0.15954 Eigenvalues --- 0.15994 0.16005 0.16013 0.16051 0.16218 Eigenvalues --- 0.16608 0.17536 0.18408 0.20895 0.21776 Eigenvalues --- 0.22018 0.22517 0.22894 0.23617 0.23873 Eigenvalues --- 0.23932 0.24626 0.24707 0.24920 0.25051 Eigenvalues --- 0.25120 0.25656 0.25979 0.26892 0.27843 Eigenvalues --- 0.29591 0.30165 0.30827 0.31083 0.33060 Eigenvalues --- 0.33336 0.33931 0.34363 0.34891 0.34977 Eigenvalues --- 0.35180 0.35226 0.35314 0.35404 0.35407 Eigenvalues --- 0.35449 0.35606 0.35653 0.35798 0.35902 Eigenvalues --- 0.36090 0.36534 0.36940 0.40126 0.42161 Eigenvalues --- 0.42559 0.43462 0.44848 0.45867 0.46629 Eigenvalues --- 0.46763 0.47734 0.48263 0.49584 0.50094 Eigenvalues --- 0.50724 0.52013 0.52481 0.53332 0.54293 Eigenvalues --- 0.54834 0.56558 0.57902 0.58303 0.61319 Eigenvalues --- 0.64330 0.67963 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.64853228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58998 0.41002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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-0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.514804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678145 5.265793 7.283556 2 9 0 -1.111008 8.030013 3.892738 3 9 0 3.897598 9.709775 3.962315 4 8 0 3.114808 5.645537 4.846765 5 1 0 3.305222 5.419891 3.914587 6 7 0 5.271700 7.433078 0.934587 7 7 0 4.407535 6.016281 2.458081 8 7 0 4.979577 7.079148 3.073186 9 7 0 2.051270 7.512395 8.467069 10 7 0 -0.486745 9.388446 15.400604 11 6 0 4.606382 6.279125 1.178546 12 6 0 5.483539 7.910202 2.148505 13 6 0 4.950062 7.183751 4.521723 14 6 0 3.545538 6.938748 5.042111 15 6 0 2.435113 8.036282 4.933705 16 6 0 1.072688 7.564839 4.587311 17 6 0 0.123250 8.443647 4.216065 18 6 0 0.363708 9.863869 4.398317 19 6 0 1.651390 10.255474 4.347524 20 6 0 2.672413 9.404203 4.442840 21 6 0 3.087065 7.561464 6.294307 22 6 0 2.307739 6.889523 7.353864 23 6 0 1.028112 5.482510 8.855833 24 6 0 1.325778 6.727931 9.335109 25 6 0 0.937902 7.282067 10.646779 26 6 0 0.400880 6.469987 11.652996 27 6 0 0.030739 7.006946 12.875410 28 6 0 0.199854 8.375811 13.111750 29 6 0 0.742285 9.196084 12.116965 30 6 0 1.107070 8.648740 10.896914 31 6 0 -0.179902 8.936367 14.377812 32 1 0 4.258759 5.613525 0.402114 33 1 0 5.981529 8.834237 2.400730 34 1 0 0.846879 6.508626 4.651940 35 1 0 -0.458164 10.489155 4.741318 36 1 0 3.722779 8.338677 6.706018 37 1 0 0.461465 4.693826 9.328486 38 1 0 0.278845 5.404566 11.491304 39 1 0 -0.382991 6.371455 13.650076 40 1 0 0.873937 10.256041 12.302683 41 1 0 1.528030 9.277155 10.121262 42 1 0 5.324958 8.165697 4.797669 43 1 0 5.599266 6.415110 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854147 4.945040 4.232380 0.000000 5 H 3.744473 5.129942 4.330853 0.977819 0.000000 6 N 7.610531 7.060167 4.029720 4.811717 4.098824 7 N 5.594462 6.047122 4.020528 2.741241 1.921505 8 N 5.649330 6.218605 2.980172 2.945876 2.502910 9 N 2.566544 5.585019 5.341368 4.209855 5.164888 10 N 9.357857 11.604569 12.253985 11.762826 12.730162 11 C 6.846353 6.566658 4.474495 4.010244 3.149161 12 C 6.916839 6.822372 3.007255 4.245020 3.750434 13 C 4.691665 6.152102 2.793101 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906827 15 C 3.710851 3.695758 2.425497 2.487008 2.939591 16 C 3.594708 2.338236 3.601595 2.814478 3.168212 17 C 4.682515 1.341278 3.989132 4.144469 4.399879 18 C 5.585217 2.406953 3.564018 5.056083 5.351209 19 C 5.789466 3.576360 2.343421 4.862340 5.128884 20 C 5.117097 4.062670 1.351057 3.806106 4.068690 21 C 2.869455 4.859104 3.272673 2.401442 3.208893 22 C 1.742937 4.996794 4.688718 2.912801 3.870842 23 C 1.715099 5.974774 7.074619 4.522555 5.441054 24 C 2.543793 6.103503 6.661273 4.951509 5.917029 25 C 3.990563 7.097502 7.702961 6.407598 7.375250 26 C 4.708875 8.058604 9.048195 7.373596 8.331920 27 C 6.083945 9.112554 10.084698 8.707701 9.671469 28 C 6.769446 9.318161 9.958159 9.179397 10.147344 29 C 6.299592 8.510719 8.758892 8.431552 9.386548 30 C 4.982651 7.373003 7.549934 7.046598 8.000639 31 C 8.200849 10.565284 11.211902 10.607805 11.575438 32 H 7.357631 6.845311 5.439185 4.589615 3.644749 33 H 7.422593 7.292252 2.747340 4.936495 4.594795 34 H 3.026721 2.593131 4.475469 2.434416 2.787918 35 H 6.189531 2.682102 4.492988 6.019790 6.367416 36 H 3.735866 5.601368 3.072194 3.328581 4.060265 37 H 2.447284 6.568879 8.109411 5.294508 6.158282 38 H 4.436490 8.158607 9.397652 7.228461 8.158789 39 H 6.782577 9.924036 11.104978 9.500519 10.454097 40 H 7.123269 8.923138 8.888345 9.048147 9.982968 41 H 4.915906 6.878546 6.613217 6.597487 7.520619 42 H 5.280939 6.500690 2.262598 3.352369 3.521167 43 H 4.705722 6.982299 3.837326 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625577 6.152777 0.000000 10 N 15.692317 14.241993 13.681329 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201595 14.609847 13 C 3.610147 2.432270 1.452609 4.906807 12.360000 14 C 4.482829 2.875968 2.439846 3.780509 11.382386 15 C 4.939942 3.754939 3.294228 3.592556 10.950871 16 C 5.566998 4.248865 4.218087 4.001612 11.076311 17 C 6.188368 5.228548 5.172229 4.759782 11.240936 18 C 6.480321 5.909398 5.551297 4.993199 11.045343 19 C 5.720201 5.397878 4.773868 4.965384 11.291321 20 C 4.790560 4.292777 3.550330 4.489897 11.404084 21 C 5.789276 4.341412 3.766943 2.407524 9.951614 22 C 7.091378 5.398183 5.049642 1.301142 8.877149 23 C 9.195591 7.255111 7.183477 2.306171 7.770789 24 C 9.307863 7.569490 7.258463 1.376669 6.866863 25 C 10.636319 8.983058 8.586945 2.458409 5.391224 26 C 11.812567 10.040199 9.744162 3.736380 4.832167 27 C 13.047318 11.342772 10.980884 4.875602 3.509407 28 C 13.224813 11.694983 11.193742 5.074080 2.595322 29 C 12.193006 10.809220 10.209114 4.227291 3.511381 30 C 10.866000 9.435932 8.869648 2.843754 4.834318 31 C 14.584243 13.101582 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177903 33 H 2.148646 3.228254 2.129892 7.348106 14.530740 34 H 5.852553 4.211139 4.460623 4.124721 11.207394 35 H 7.527426 6.992481 6.631730 5.388838 10.716004 36 H 6.043897 4.889518 4.045174 2.564757 9.716888 37 H 10.054821 8.032610 8.076626 3.348709 7.733639 38 H 11.852753 9.950848 9.786002 4.090285 5.633831 39 H 13.956585 12.179328 11.879755 5.838745 3.489605 40 H 12.511717 11.286189 10.589266 4.860622 3.493034 41 H 10.090128 8.811877 8.149834 2.474775 5.651828 42 H 3.932299 3.306860 2.067297 4.960678 12.152910 43 H 4.154913 2.790445 2.084614 5.115214 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615595 1.517734 0.000000 15 C 4.680088 4.131118 2.687286 1.565049 0.000000 16 C 5.075405 5.051995 3.896609 2.591104 1.482717 17 C 5.831822 5.769928 4.997888 3.828725 2.454723 18 C 6.420093 5.923777 5.313465 4.369765 2.813793 19 C 5.880965 5.002135 4.510772 3.882128 2.425415 20 C 4.915482 3.924085 3.181873 2.683271 1.472572 21 C 5.488509 4.801290 2.599131 1.471723 1.581687 22 C 6.617469 6.182496 3.884516 2.622742 2.681129 23 C 8.507605 8.410277 6.087727 4.796096 4.887177 24 C 8.803028 8.386419 6.042507 4.837521 4.723851 25 C 10.203483 9.658055 7.322800 6.191118 5.953965 26 C 11.288790 10.873960 8.488791 7.335695 7.193071 27 C 12.581051 12.067120 9.696137 8.585979 8.361293 28 C 12.892437 12.178952 9.888076 8.853126 8.484816 29 C 11.961978 11.113199 8.913057 7.937718 7.470612 30 C 10.597497 9.809872 7.586688 6.568784 6.139924 31 C 14.289509 13.516047 11.248586 10.248156 9.840712 32 H 1.080144 3.134436 4.462588 4.877958 5.452592 33 H 3.148550 1.079562 2.878652 4.062489 4.430548 34 H 5.123573 5.452542 4.160392 2.760435 2.221624 35 H 7.487811 6.976927 6.342146 5.359617 3.797979 36 H 5.964517 4.904569 2.758845 2.181698 2.211475 37 H 9.279819 9.333725 7.032226 5.737961 5.863566 38 H 11.218084 10.984304 8.576761 7.390338 7.387661 39 H 13.432849 13.002694 10.603213 9.479042 9.310666 40 H 12.389247 11.395558 9.305757 8.417708 7.852799 41 H 9.921522 9.004414 6.888213 5.944431 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901872 3.177171 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038876 3.620610 2.644911 22 C 3.104065 4.127115 4.621823 4.560537 3.864023 23 C 4.749564 5.578042 6.285474 6.595037 6.128451 24 C 4.827635 5.531217 5.927192 6.117645 5.736738 25 C 6.067559 6.585363 6.785180 7.002201 6.782393 26 C 7.181499 7.699374 8.009381 8.322476 8.108998 27 C 8.371946 8.778207 8.951758 9.268456 9.156065 28 C 8.607298 8.896274 8.841102 9.080295 9.073101 29 C 7.711409 7.960753 7.756726 7.893858 7.915865 30 C 6.402118 6.756012 6.652885 6.765529 6.684018 31 C 9.965138 10.178201 10.037235 10.281067 10.346896 32 H 5.610219 6.297480 7.014734 6.626638 5.763090 33 H 5.521705 6.145522 6.050653 4.955806 3.930053 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351443 3.677942 2.713041 37 H 5.576293 6.349204 7.144611 7.560280 7.137611 38 H 7.277505 7.886020 8.378726 8.743499 8.450273 39 H 9.256181 9.672167 9.917135 10.284055 10.163969 40 H 8.173680 8.321159 7.930519 7.993059 8.107853 41 H 5.810677 6.126947 5.869580 5.857335 5.793982 42 H 4.299661 5.241497 5.259018 4.250282 2.948864 43 H 4.684334 5.885549 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031939 2.508899 1.400121 27 C 7.277329 5.973774 4.413123 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486395 5.518877 4.950486 3.764434 2.421399 30 C 5.127040 4.133963 3.767925 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315479 7.332222 9.050945 9.467982 10.897949 33 H 5.015757 6.466234 8.799930 8.613835 9.790031 34 H 2.970567 3.095091 4.331106 4.712697 6.045212 35 H 4.853019 5.237649 6.648665 6.199369 6.863591 36 H 1.085218 2.126521 4.476675 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288647 4.841478 2.741019 2.737981 2.161617 39 H 8.219778 6.866637 5.076042 4.654665 3.404962 40 H 6.946889 6.154677 5.889919 4.632301 3.404502 41 H 4.474345 3.737274 4.031198 2.675347 2.145878 42 H 2.759201 4.155281 6.490845 6.216829 7.364723 43 H 3.071436 4.103664 6.084770 6.131386 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924727 13.243900 13.624970 12.745119 11.370422 33 H 11.060639 12.184818 12.180471 11.044720 9.796933 34 H 7.015354 8.278880 8.687543 7.934732 6.606624 35 H 8.041329 8.861617 8.658138 7.583752 6.612749 36 H 6.244966 7.312048 7.310662 6.236733 4.949917 37 H 2.926050 4.256373 5.285692 5.303282 4.303268 38 H 1.084509 2.131883 3.385318 3.870638 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609151 9.727350 9.769073 8.696820 7.431332 43 H 8.483086 9.704555 9.980977 9.093749 7.780768 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076745 5.522966 6.069682 0.000000 35 H 9.764763 8.052939 7.048882 4.189956 0.000000 36 H 8.628126 6.888610 4.887027 3.979840 5.095575 37 H 6.626175 9.743994 9.777930 5.031116 7.448064 38 H 4.584320 11.783612 11.265956 6.951152 8.482838 39 H 2.673876 14.058052 13.157515 9.082833 9.814636 40 H 2.675496 13.214898 11.231994 8.519256 7.681346 41 H 4.599064 10.739688 8.923925 6.167835 5.861545 42 H 11.075945 5.193387 2.573587 4.777061 6.232666 43 H 11.342314 4.808166 3.534779 4.762614 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585487 2.283918 0.000000 39 H 8.303448 4.712079 2.456258 0.000000 40 H 6.566189 6.320935 4.954723 4.299458 0.000000 41 H 4.166719 4.772102 4.293532 4.954556 2.478842 42 H 2.497738 7.499050 8.825636 10.684807 8.972534 43 H 3.210386 6.966715 8.492522 10.558829 9.547272 41 42 43 41 H 0.000000 42 H 6.632695 0.000000 43 H 7.177264 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241865 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904372874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563421132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2364 1963. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001250 -0.000000191 0.000000050 2 9 -0.000000320 -0.000001779 0.000000005 3 9 -0.000001200 0.000000770 -0.000000093 4 8 0.000000994 0.000000441 0.000000083 5 1 0.000001102 0.000000511 0.000000068 6 7 0.000000032 0.000001384 -0.000000021 7 7 0.000000734 0.000001065 0.000000027 8 7 0.000000238 0.000001299 -0.000000015 9 7 0.000000085 -0.000000012 -0.000000008 10 7 -0.000000879 -0.000001096 0.000000015 11 6 0.000000639 0.000001080 -0.000000007 12 6 -0.000000189 0.000001592 -0.000000026 13 6 0.000000154 0.000001390 0.000000005 14 6 0.000000286 0.000000662 -0.000000005 15 6 -0.000000286 0.000000125 -0.000000052 16 6 0.000000019 -0.000000635 0.000000005 17 6 -0.000000347 -0.000001232 0.000000063 18 6 -0.000001285 -0.000000961 -0.000000068 19 6 -0.000001374 -0.000000298 -0.000000077 20 6 -0.000000823 0.000000080 -0.000000036 21 6 -0.000000030 0.000000453 -0.000000014 22 6 0.000000373 0.000000072 -0.000000015 23 6 0.000001076 -0.000000551 0.000000099 24 6 0.000000457 -0.000000353 0.000000061 25 6 0.000000185 -0.000000522 0.000000019 26 6 0.000000590 -0.000000781 0.000000072 27 6 0.000000299 -0.000000871 0.000000024 28 6 -0.000000367 -0.000000785 0.000000058 29 6 -0.000000745 -0.000000613 0.000000015 30 6 -0.000000492 -0.000000386 0.000000002 31 6 -0.000000568 -0.000001043 -0.000000194 32 1 0.000000961 0.000000888 0.000000055 33 1 -0.000000667 0.000001814 -0.000000080 34 1 0.000000554 -0.000000672 0.000000036 35 1 -0.000001525 -0.000001409 -0.000000051 36 1 -0.000000400 0.000000767 -0.000000050 37 1 0.000001503 -0.000000797 0.000000110 38 1 0.000001138 -0.000000820 0.000000060 39 1 0.000000651 -0.000001099 0.000000026 40 1 -0.000001287 -0.000000526 -0.000000067 41 1 -0.000000802 -0.000000244 -0.000000021 42 1 -0.000000315 0.000001555 -0.000000052 43 1 0.000000578 0.000001730 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 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 0.000000269 RMS 0.000000056 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 88 DE= -3.27D-11 DEPred=-4.51D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00216 0.00380 0.00893 0.01011 Eigenvalues --- 0.01260 0.01413 0.01553 0.01699 0.01822 Eigenvalues --- 0.01887 0.01920 0.01965 0.02053 0.02102 Eigenvalues --- 0.02130 0.02155 0.02162 0.02199 0.02205 Eigenvalues --- 0.02215 0.02228 0.02266 0.02373 0.02384 Eigenvalues --- 0.02491 0.02528 0.02577 0.02636 0.03002 Eigenvalues --- 0.03377 0.03702 0.04513 0.05120 0.05450 Eigenvalues --- 0.05772 0.05833 0.06382 0.06766 0.07405 Eigenvalues --- 0.08073 0.08800 0.09241 0.10407 0.12006 Eigenvalues --- 0.12943 0.15252 0.15825 0.15859 0.15972 Eigenvalues --- 0.15995 0.16005 0.16017 0.16051 0.16220 Eigenvalues --- 0.16547 0.17574 0.18431 0.20930 0.21524 Eigenvalues --- 0.22022 0.22582 0.22901 0.23716 0.23868 Eigenvalues --- 0.23997 0.24624 0.24702 0.24919 0.25024 Eigenvalues --- 0.25056 0.25571 0.25978 0.26965 0.27899 Eigenvalues --- 0.29551 0.30168 0.30812 0.30904 0.33013 Eigenvalues --- 0.33394 0.33983 0.34417 0.34885 0.34988 Eigenvalues --- 0.35184 0.35246 0.35316 0.35403 0.35417 Eigenvalues --- 0.35448 0.35644 0.35647 0.35804 0.35939 Eigenvalues --- 0.36095 0.36514 0.37152 0.40186 0.42188 Eigenvalues --- 0.42560 0.43591 0.44279 0.45872 0.46634 Eigenvalues --- 0.46829 0.47728 0.48270 0.49433 0.50164 Eigenvalues --- 0.50682 0.52011 0.52526 0.53445 0.54293 Eigenvalues --- 0.54484 0.56583 0.57711 0.58254 0.61114 Eigenvalues --- 0.64355 0.67965 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.79468325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01988176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A36 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02417 A38 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14603 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00001 1.24679 D78 -1.90956 -0.00000 0.00000 -0.00000 -0.00000 -1.90957 D79 -2.69607 -0.00000 0.00000 -0.00000 -0.00000 -2.69608 D80 0.43075 -0.00000 0.00000 -0.00000 -0.00000 0.43075 D81 0.00909 0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95238 -0.00000 0.00000 -0.00004 -0.00004 -2.95242 D86 0.18993 -0.00000 0.00000 -0.00004 -0.00004 0.18989 D87 0.20057 -0.00000 0.00000 -0.00004 -0.00004 0.20053 D88 -2.94031 -0.00000 0.00000 -0.00004 -0.00004 -2.94034 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.591088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678157 5.265793 7.283555 2 9 0 -1.111026 8.029995 3.892782 3 9 0 3.897567 9.709773 3.962272 4 8 0 3.114822 5.645537 4.846765 5 1 0 3.305235 5.419891 3.914588 6 7 0 5.271716 7.433070 0.934580 7 7 0 4.407540 6.016286 2.458081 8 7 0 4.979581 7.079156 3.073180 9 7 0 2.051279 7.512396 8.467068 10 7 0 -0.486758 9.388451 15.400594 11 6 0 4.606394 6.279120 1.178544 12 6 0 5.483549 7.910201 2.148496 13 6 0 4.950063 7.183767 4.521717 14 6 0 3.545541 6.938752 5.042106 15 6 0 2.435110 8.036279 4.933701 16 6 0 1.072683 7.564828 4.587320 17 6 0 0.123234 8.443633 4.216095 18 6 0 0.363688 9.863856 4.398351 19 6 0 1.651368 10.255464 4.347538 20 6 0 2.672397 9.404200 4.442830 21 6 0 3.087068 7.561468 6.294303 22 6 0 2.307748 6.889524 7.353863 23 6 0 1.028122 5.482510 8.855831 24 6 0 1.325786 6.727932 9.335108 25 6 0 0.937907 7.282068 10.646776 26 6 0 0.400839 6.469997 11.652977 27 6 0 0.030694 7.006957 12.875388 28 6 0 0.199851 8.375814 13.111745 29 6 0 0.742328 9.196078 12.116978 30 6 0 1.107115 8.648733 10.896927 31 6 0 -0.179910 8.936371 14.377804 32 1 0 4.258774 5.613515 0.402116 33 1 0 5.981541 8.834237 2.400719 34 1 0 0.846882 6.508614 4.651944 35 1 0 -0.458181 10.489136 4.741369 36 1 0 3.722779 8.338685 6.706013 37 1 0 0.461476 4.693825 9.328484 38 1 0 0.278768 5.404582 11.491272 39 1 0 -0.383074 6.371474 13.650041 40 1 0 0.874013 10.256029 12.302708 41 1 0 1.528110 9.277141 10.121288 42 1 0 5.324947 8.165719 4.797657 43 1 0 5.599275 6.415137 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188227 0.000000 3 F 5.975421 5.283227 0.000000 4 O 2.854147 4.945050 4.232379 0.000000 5 H 3.744472 5.129960 4.330845 0.977818 0.000000 6 N 7.610535 7.060218 4.029712 4.811721 4.098827 7 N 5.594459 6.047146 4.020512 2.741239 1.921504 8 N 5.649331 6.218629 2.980165 2.945878 2.502911 9 N 2.566544 5.584996 5.341389 4.209855 5.164887 10 N 9.357857 11.604519 12.254011 11.762826 12.730162 11 C 6.846353 6.566700 4.474478 4.010244 3.149162 12 C 6.916844 6.822413 3.007255 4.245024 3.750437 13 C 4.691667 6.152110 2.793104 2.416592 2.487031 14 C 3.363035 4.918880 2.994749 1.376983 1.906826 15 C 3.710846 3.695759 2.425498 2.487008 2.939591 16 C 3.594696 2.338236 3.601590 2.814484 3.168219 17 C 4.682495 1.341278 3.989126 4.144476 4.399892 18 C 5.585196 2.406954 3.564016 5.056089 5.351220 19 C 5.789450 3.576358 2.343421 4.862340 5.128888 20 C 5.117092 4.062669 1.351057 3.806106 4.068690 21 C 2.869455 4.859096 3.272689 2.401443 3.208894 22 C 1.742937 4.996776 4.688733 2.912801 3.870842 23 C 1.715099 5.974738 7.074630 4.522555 5.441052 24 C 2.543793 6.103469 6.661291 4.951509 5.917028 25 C 3.990563 7.097461 7.702982 6.407598 7.375250 26 C 4.708874 8.058533 9.048215 7.373598 8.331921 27 C 6.083945 9.112483 10.084719 8.707703 9.671470 28 C 6.769447 9.318115 9.958183 9.179398 10.147344 29 C 6.299594 8.510703 8.758918 8.431551 9.386548 30 C 4.982653 7.372994 7.549958 7.046597 8.000638 31 C 8.200849 10.565235 11.211926 10.607806 11.575438 32 H 7.357629 6.845355 5.439165 4.589615 3.644748 33 H 7.422600 7.292295 2.747354 4.936500 4.594799 34 H 3.026714 2.593132 4.475461 2.434422 2.787923 35 H 6.189504 2.682104 4.492988 6.019793 6.367426 36 H 3.735866 5.601360 3.072222 3.328582 4.060265 37 H 2.447283 6.568839 8.109419 5.294506 6.158279 38 H 4.436489 8.158515 9.397671 7.228466 8.158791 39 H 6.782577 9.923946 11.104999 9.500522 10.454098 40 H 7.123271 8.923142 8.888371 9.048145 9.982967 41 H 4.915908 6.878568 6.613243 6.597484 7.520617 42 H 5.280940 6.500690 2.262606 3.352369 3.521167 43 H 4.705725 6.982308 3.837331 2.602951 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192429 6.625575 6.152778 0.000000 10 N 15.692326 14.241991 13.681332 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821264 15.423192 12 C 1.321408 2.200126 1.341515 7.201603 14.609856 13 C 3.610148 2.432271 1.452609 4.906805 12.360001 14 C 4.482834 2.875965 2.439847 3.780509 11.382387 15 C 4.939956 3.754937 3.294231 3.592556 10.950869 16 C 5.567024 4.248873 4.218099 4.001605 11.076297 17 C 6.188412 5.228567 5.172249 4.759762 11.240899 18 C 6.480368 5.909416 5.551316 4.993174 11.045299 19 C 5.720238 5.397886 4.773880 4.965368 11.291295 20 C 4.790578 4.292775 3.550334 4.489899 11.404083 21 C 5.789284 4.341410 3.766944 2.407524 9.951615 22 C 7.091385 5.398181 5.049643 1.301142 8.877149 23 C 9.195596 7.255108 7.183478 2.306171 7.770789 24 C 9.307870 7.569488 7.258465 1.376669 6.866863 25 C 10.636327 8.983056 8.586947 2.458409 5.391225 26 C 11.812577 10.040200 9.744171 3.736383 4.832167 27 C 13.047329 11.342773 10.980891 4.875604 3.509407 28 C 13.224822 11.694981 11.193745 5.074081 2.595322 29 C 12.193013 10.809216 10.209111 4.227289 3.511382 30 C 10.866006 9.435927 8.869644 2.843751 4.834318 31 C 14.584252 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574511 16.177904 33 H 2.148647 3.228253 2.129892 7.348117 14.530754 34 H 5.852570 4.211142 4.460630 4.124721 11.207388 35 H 7.527477 6.992499 6.631748 5.388803 10.715941 36 H 6.043904 4.889516 4.045175 2.564757 9.716890 37 H 10.054824 8.032606 8.076627 3.348709 7.733640 38 H 11.852765 9.950853 9.786016 4.090291 5.633830 39 H 13.956596 12.179331 11.879767 5.838748 3.489605 40 H 12.511723 11.286183 10.589258 4.860618 3.493035 41 H 10.090133 8.811870 8.149823 2.474767 5.651828 42 H 3.932299 3.306859 2.067297 4.960676 12.152912 43 H 4.154910 2.790451 2.084614 5.115208 12.454125 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060497 3.615601 1.517734 0.000000 15 C 4.680094 4.131131 2.687283 1.565047 0.000000 16 C 5.075423 5.052019 3.896612 2.591106 1.482718 17 C 5.831857 5.769965 4.997894 3.828727 2.454723 18 C 6.420129 5.923816 5.313467 4.369765 2.813793 19 C 5.880988 5.002166 4.510771 3.882125 2.425412 20 C 4.915489 3.924102 3.181871 2.683271 1.472572 21 C 5.488512 4.801297 2.599129 1.471724 1.581686 22 C 6.617472 6.182503 3.884515 2.622742 2.681129 23 C 8.507605 8.410283 6.087728 4.796096 4.887172 24 C 8.803031 8.386426 6.042507 4.837522 4.723849 25 C 10.203486 9.658063 7.322800 6.191118 5.953963 26 C 11.288794 10.873973 8.488802 7.335700 7.193063 27 C 12.581055 12.067133 9.696147 8.585983 8.361286 28 C 12.892441 12.178961 9.888077 8.853127 8.484814 29 C 11.961980 11.113203 8.913047 7.937715 7.470616 30 C 10.597499 9.809875 7.586677 6.568781 6.139930 31 C 14.289512 13.516056 11.248586 10.248157 9.840710 32 H 1.080144 3.134436 4.462588 4.877957 5.452596 33 H 3.148549 1.079562 2.878651 4.062498 4.430565 34 H 5.123584 5.452558 4.160395 2.760436 2.221625 35 H 7.487849 6.976966 6.342145 5.359614 3.797978 36 H 5.964519 4.904576 2.758842 2.181699 2.211477 37 H 9.279818 9.333730 7.032228 5.737960 5.863560 38 H 11.218089 10.984322 8.576782 7.390346 7.387650 39 H 13.432853 13.002711 10.603229 9.479048 9.310656 40 H 12.389249 11.395558 9.305739 8.417703 7.852807 41 H 9.921524 9.004412 6.888190 5.944424 5.410494 42 H 4.144099 2.666177 1.086697 2.175198 2.895932 43 H 3.901873 3.177165 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373858 1.346870 0.000000 20 C 2.441977 2.733556 2.354443 1.332754 0.000000 21 C 2.640369 3.725785 4.038865 3.620600 2.644913 22 C 3.104059 4.127099 4.621804 4.560524 3.864023 23 C 4.749549 5.578012 6.285443 6.595016 6.128447 24 C 4.827623 5.531189 5.927160 6.117625 5.736737 25 C 6.067547 6.585331 6.785144 7.002179 6.782392 26 C 7.181471 7.699319 8.009323 8.322440 8.108991 27 C 8.371919 8.778152 8.951699 9.268420 9.156058 28 C 8.607285 8.896239 8.841061 9.080270 9.073100 29 C 7.711410 7.960741 7.756707 7.893848 7.915871 30 C 6.402123 6.756005 6.652872 6.765522 6.684026 31 C 9.965124 10.178164 10.037192 10.281042 10.346895 32 H 5.610235 6.297515 7.014770 6.626660 5.763094 33 H 5.521731 6.145561 6.050696 4.955844 3.930078 34 H 1.082012 2.111381 3.399329 3.844314 3.429380 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480046 4.378062 4.351430 3.677933 2.713046 37 H 5.576276 6.349172 7.144578 7.560257 7.137605 38 H 7.277465 7.885950 8.378655 8.743455 8.450262 39 H 9.256145 9.672100 9.917064 10.284011 10.163958 40 H 8.173692 8.321163 7.930516 7.993059 8.107865 41 H 5.810700 6.126967 5.869594 5.857346 5.793999 42 H 4.299659 5.241495 5.259012 4.250274 2.948858 43 H 4.684338 5.885554 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315481 7.332223 9.050943 9.467982 10.897949 33 H 5.015767 6.466243 8.799938 8.613845 9.790043 34 H 2.970569 3.095091 4.331097 4.712692 6.045207 35 H 4.853002 5.237622 6.648623 6.199325 6.863539 36 H 1.085218 2.126520 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841483 2.741013 2.737982 2.161618 39 H 8.219784 6.866640 5.076040 4.654666 3.404963 40 H 6.946883 6.154674 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759198 4.155280 6.490846 6.216830 7.364723 43 H 3.071431 4.103661 6.084772 6.131384 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624971 12.745122 11.370425 33 H 11.060657 12.184836 12.180483 11.044725 9.796938 34 H 7.015333 8.278861 8.687538 7.934741 6.606636 35 H 8.041250 8.861536 8.658078 7.583721 6.612724 36 H 6.244976 7.312057 7.310663 6.236726 4.949908 37 H 2.926044 4.256369 5.285693 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727362 9.769074 8.696809 7.431319 43 H 8.483101 9.704568 9.980974 9.093730 7.780747 31 32 33 34 35 31 C 0.000000 32 H 15.035397 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076739 5.522975 6.069700 0.000000 35 H 9.764701 8.052979 7.048926 4.189957 0.000000 36 H 8.628128 6.888611 4.887038 3.979842 5.095556 37 H 6.626176 9.743990 9.777937 5.031105 7.448021 38 H 4.584320 11.783611 11.265980 6.951118 8.482745 39 H 2.673876 14.058050 13.157537 9.082804 9.814540 40 H 2.675496 13.214902 11.231995 8.519274 7.681335 41 H 4.599064 10.739692 8.923923 6.167863 5.861554 42 H 11.075946 5.193386 2.573586 4.777060 6.232656 43 H 11.342311 4.808168 3.534769 4.762619 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585505 2.283902 0.000000 39 H 8.303461 4.712072 2.456257 0.000000 40 H 6.566176 6.320942 4.954723 4.299458 0.000000 41 H 4.166698 4.772109 4.293532 4.954555 2.478842 42 H 2.497735 7.499052 8.825660 10.684826 8.972513 43 H 3.210377 6.966718 8.492553 10.558852 9.547242 41 42 43 41 H 0.000000 42 H 6.632667 0.000000 43 H 7.177226 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906661119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565709422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000035 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1912 71. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001229 -0.000000088 0.000000131 2 9 -0.000000378 -0.000001840 -0.000000023 3 9 -0.000001140 0.000000813 -0.000000005 4 8 0.000000806 0.000000451 0.000000307 5 1 0.000001108 0.000000431 -0.000000263 6 7 -0.000000050 0.000001344 0.000000054 7 7 0.000000880 0.000001059 0.000000011 8 7 0.000000159 0.000001363 -0.000000110 9 7 -0.000000046 -0.000000138 -0.000000162 10 7 -0.000000832 -0.000001123 -0.000000135 11 6 0.000000482 0.000001022 -0.000000035 12 6 -0.000000101 0.000001570 0.000000228 13 6 0.000000152 0.000001290 -0.000000047 14 6 0.000000693 0.000001057 -0.000000074 15 6 -0.000000715 -0.000000310 -0.000000086 16 6 0.000000101 -0.000000596 0.000000023 17 6 -0.000000322 -0.000000875 0.000000023 18 6 -0.000001377 -0.000001489 -0.000000030 19 6 -0.000001313 -0.000000084 -0.000000169 20 6 -0.000000661 0.000000256 -0.000000051 21 6 -0.000000046 0.000000301 0.000000232 22 6 0.000000370 0.000000151 -0.000000053 23 6 0.000001106 -0.000000428 0.000000093 24 6 0.000000445 -0.000000348 0.000000067 25 6 0.000000220 -0.000000519 0.000000065 26 6 0.000000558 -0.000000618 0.000000037 27 6 0.000000454 -0.000000791 -0.000000033 28 6 -0.000000351 -0.000000822 -0.000000064 29 6 -0.000000887 -0.000000722 0.000000024 30 6 -0.000000457 -0.000000486 0.000000008 31 6 -0.000000629 -0.000000988 0.000000061 32 1 0.000000978 0.000000877 -0.000000044 33 1 -0.000000689 0.000001876 -0.000000128 34 1 0.000000526 -0.000000756 0.000000081 35 1 -0.000001500 -0.000001319 -0.000000035 36 1 -0.000000302 0.000000894 -0.000000071 37 1 0.000001515 -0.000000921 0.000000143 38 1 0.000001167 -0.000000931 0.000000103 39 1 0.000000702 -0.000001155 0.000000095 40 1 -0.000001330 -0.000000449 -0.000000086 41 1 -0.000000852 -0.000000188 -0.000000085 42 1 -0.000000307 0.000001584 -0.000000048 43 1 0.000000638 0.000001646 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000065 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 89 DE= 1.55D-11 DEPred=-2.59D-11 R=-5.97D-01 Trust test=-5.97D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00227 0.00375 0.00899 0.00999 Eigenvalues --- 0.01256 0.01410 0.01551 0.01700 0.01823 Eigenvalues --- 0.01886 0.01923 0.01965 0.02052 0.02102 Eigenvalues --- 0.02129 0.02155 0.02163 0.02199 0.02205 Eigenvalues --- 0.02215 0.02230 0.02266 0.02365 0.02375 Eigenvalues --- 0.02492 0.02528 0.02575 0.02636 0.02992 Eigenvalues --- 0.03347 0.03685 0.04545 0.05106 0.05462 Eigenvalues --- 0.05785 0.05829 0.06375 0.06818 0.07393 Eigenvalues --- 0.08111 0.08702 0.09241 0.10364 0.11934 Eigenvalues --- 0.12994 0.15258 0.15804 0.15871 0.15974 Eigenvalues --- 0.15994 0.16005 0.16017 0.16052 0.16217 Eigenvalues --- 0.16515 0.17532 0.18467 0.20924 0.21382 Eigenvalues --- 0.22024 0.22575 0.22893 0.23580 0.23881 Eigenvalues --- 0.23977 0.24543 0.24714 0.24927 0.25036 Eigenvalues --- 0.25122 0.25491 0.25976 0.26984 0.27969 Eigenvalues --- 0.29619 0.30170 0.30909 0.31234 0.32951 Eigenvalues --- 0.33374 0.34295 0.34460 0.34912 0.34994 Eigenvalues --- 0.35184 0.35244 0.35315 0.35406 0.35416 Eigenvalues --- 0.35453 0.35631 0.35697 0.35800 0.35925 Eigenvalues --- 0.36116 0.36583 0.37282 0.40229 0.42219 Eigenvalues --- 0.42562 0.43622 0.44456 0.45877 0.46631 Eigenvalues --- 0.46763 0.47688 0.48248 0.49288 0.50158 Eigenvalues --- 0.50510 0.51973 0.52560 0.53319 0.53991 Eigenvalues --- 0.54561 0.56625 0.57800 0.58291 0.61322 Eigenvalues --- 0.64426 0.67947 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.08865555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03569561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 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3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.349767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678176 5.265781 7.283566 2 9 0 -1.111012 8.030008 3.892774 3 9 0 3.897594 9.709772 3.962310 4 8 0 3.114815 5.645534 4.846763 5 1 0 3.305219 5.419893 3.914582 6 7 0 5.271692 7.433086 0.934577 7 7 0 4.407519 6.016292 2.458071 8 7 0 4.979572 7.079152 3.073176 9 7 0 2.051279 7.512392 8.467069 10 7 0 -0.486779 9.388462 15.400583 11 6 0 4.606364 6.279137 1.178535 12 6 0 5.483539 7.910204 2.148496 13 6 0 4.950065 7.183750 4.521714 14 6 0 3.545545 6.938745 5.042109 15 6 0 2.435118 8.036279 4.933711 16 6 0 1.072691 7.564834 4.587328 17 6 0 0.123249 8.443642 4.216091 18 6 0 0.363708 9.863864 4.398341 19 6 0 1.651390 10.255470 4.347538 20 6 0 2.672414 9.404200 4.442845 21 6 0 3.087078 7.561459 6.294309 22 6 0 2.307755 6.889516 7.353868 23 6 0 1.028137 5.482500 8.855840 24 6 0 1.325791 6.727926 9.335111 25 6 0 0.937906 7.282066 10.646777 26 6 0 0.400862 6.469993 11.652988 27 6 0 0.030712 7.006955 12.875396 28 6 0 0.199840 8.375818 13.111739 29 6 0 0.742292 9.196085 12.116961 30 6 0 1.107086 8.648737 10.896914 31 6 0 -0.179927 8.936379 14.377796 32 1 0 4.258734 5.613543 0.402102 33 1 0 5.981537 8.834235 2.400723 34 1 0 0.846883 6.508622 4.651960 35 1 0 -0.458161 10.489149 4.741348 36 1 0 3.722794 8.338671 6.706018 37 1 0 0.461496 4.693813 9.328496 38 1 0 0.278815 5.404573 11.491294 39 1 0 -0.383036 6.371470 13.650058 40 1 0 0.873953 10.256041 12.302680 41 1 0 1.528062 9.277147 10.121267 42 1 0 5.324962 8.165696 4.797661 43 1 0 5.599272 6.415109 4.949512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188255 0.000000 3 F 5.975417 5.283236 0.000000 4 O 2.854147 4.945040 4.232378 0.000000 5 H 3.744473 5.129939 4.330848 0.977819 0.000000 6 N 7.610534 7.060181 4.029716 4.811721 4.098828 7 N 5.594460 6.047116 4.020516 2.741240 1.921505 8 N 5.649329 6.218608 2.980167 2.945877 2.502911 9 N 2.566544 5.584997 5.341368 4.209856 5.164887 10 N 9.357857 11.604513 12.253981 11.762827 12.730161 11 C 6.846355 6.566660 4.474484 4.010245 3.149163 12 C 6.916842 6.822386 3.007255 4.245023 3.750438 13 C 4.691662 6.152103 2.793101 2.416591 2.487031 14 C 3.363035 4.918876 2.994745 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487008 2.939588 16 C 3.594712 2.338236 3.601595 2.814479 3.168209 17 C 4.682521 1.341278 3.989132 4.144469 4.399875 18 C 5.585223 2.406953 3.564018 5.056083 5.351205 19 C 5.789471 3.576361 2.343421 4.862340 5.128880 20 C 5.117100 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859102 3.272676 2.401443 3.208893 22 C 1.742937 4.996785 4.688720 2.912802 3.870842 23 C 1.715099 5.974762 7.074620 4.522555 5.441053 24 C 2.543793 6.103479 6.661274 4.951510 5.917029 25 C 3.990563 7.097467 7.702961 6.407599 7.375250 26 C 4.708875 8.058556 9.048195 7.373599 8.331922 27 C 6.083945 9.112501 10.084696 8.707704 9.671471 28 C 6.769447 9.318113 9.958156 9.179399 10.147343 29 C 6.299593 8.510683 8.758889 8.431551 9.386546 30 C 4.982652 7.372975 7.549931 7.046597 8.000637 31 C 8.200849 10.565231 11.211898 10.607807 11.575438 32 H 7.357633 6.845309 5.439172 4.589617 3.644750 33 H 7.422596 7.292273 2.747351 4.936499 4.594799 34 H 3.026723 2.593131 4.475468 2.434417 2.787916 35 H 6.189538 2.682102 4.492988 6.019791 6.367412 36 H 3.735864 5.601366 3.072199 3.328582 4.060265 37 H 2.447283 6.568870 8.109412 5.294507 6.158281 38 H 4.436490 8.158555 9.397654 7.228468 8.158794 39 H 6.782577 9.923975 11.104977 9.500523 10.454100 40 H 7.123270 8.923106 8.888340 9.048145 9.982964 41 H 4.915906 6.878531 6.613214 6.597483 7.520614 42 H 5.280935 6.500691 2.262600 3.352369 3.521168 43 H 4.705716 6.982300 3.837327 2.602947 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692316 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423185 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906811 12.360009 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939946 3.754931 3.294227 3.592549 10.950858 16 C 5.567006 4.248859 4.218088 4.001597 11.076283 17 C 6.188378 5.228541 5.172230 4.759763 11.240893 18 C 6.480328 5.909388 5.551296 4.993182 11.045300 19 C 5.720205 5.397867 4.773866 4.965373 11.291292 20 C 4.790561 4.292766 3.550327 4.489892 11.404068 21 C 5.789278 4.341409 3.766942 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255110 7.183477 2.306171 7.770789 24 C 9.307865 7.569489 7.258465 1.376669 6.866863 25 C 10.636321 8.983057 8.586948 2.458409 5.391224 26 C 11.812572 10.040201 9.744169 3.736382 4.832167 27 C 13.047322 11.342774 10.980890 4.875603 3.509407 28 C 13.224814 11.694981 11.193745 5.074080 2.595322 29 C 12.193003 10.809215 10.209113 4.227290 3.511381 30 C 10.865997 9.435926 8.869646 2.843752 4.834318 31 C 14.584243 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148646 3.228254 2.129892 7.348112 14.530748 34 H 5.852564 4.211136 4.460626 4.124704 11.207365 35 H 7.527433 6.992472 6.631729 5.388819 10.715951 36 H 6.043898 4.889515 4.045173 2.564761 9.716893 37 H 10.054823 8.032608 8.076626 3.348709 7.733640 38 H 11.852761 9.950855 9.786012 4.090289 5.633831 39 H 13.956590 12.179332 11.879764 5.838747 3.489605 40 H 12.511712 11.286181 10.589262 4.860619 3.493034 41 H 10.090123 8.811868 8.149827 2.474770 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152919 43 H 4.154911 2.790450 2.084614 5.115222 12.454145 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680085 4.131124 2.687286 1.565049 0.000000 16 C 5.075405 5.052006 3.896609 2.591104 1.482717 17 C 5.831822 5.769940 4.997889 3.828724 2.454723 18 C 6.420089 5.923787 5.313464 4.369765 2.813793 19 C 5.880959 5.002142 4.510772 3.882128 2.425415 20 C 4.915475 3.924090 3.181873 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471723 1.581687 22 C 6.617469 6.182499 3.884517 2.622742 2.681128 23 C 8.507606 8.410280 6.087728 4.796096 4.887175 24 C 8.803028 8.386423 6.042511 4.837522 4.723846 25 C 10.203482 9.658059 7.322806 6.191118 5.953957 26 C 11.288792 10.873967 8.488802 7.335698 7.193061 27 C 12.581052 12.067127 9.696149 8.585982 8.361282 28 C 12.892435 12.178956 9.888084 8.853127 8.484804 29 C 11.961973 11.113199 8.913059 7.937716 7.470602 30 C 10.597492 9.809872 7.586689 6.568782 6.139915 31 C 14.289506 13.516051 11.248594 10.248157 9.840700 32 H 1.080144 3.134436 4.462588 4.877957 5.452587 33 H 3.148550 1.079562 2.878651 4.062494 4.430559 34 H 5.123577 5.452553 4.160393 2.760435 2.221624 35 H 7.487807 6.976936 6.342146 5.359617 3.797979 36 H 5.964515 4.904571 2.758844 2.181698 2.211476 37 H 9.279819 9.333728 7.032225 5.737960 5.863565 38 H 11.218089 10.984316 8.576776 7.390344 7.387652 39 H 13.432852 13.002704 10.603227 9.479046 9.310654 40 H 12.389239 11.395555 9.305756 8.417704 7.852788 41 H 9.921514 9.004410 6.888208 5.944426 5.410475 42 H 4.144099 2.666176 1.086697 2.175199 2.895938 43 H 3.901874 3.177167 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725791 4.038875 3.620610 2.644912 22 C 3.104059 4.127108 4.621818 4.560535 3.864022 23 C 4.749558 5.578034 6.285469 6.595035 6.128451 24 C 4.827621 5.531199 5.927176 6.117636 5.736733 25 C 6.067540 6.585335 6.785155 7.002185 6.782384 26 C 7.181474 7.699337 8.009347 8.322455 8.108988 27 C 8.371918 8.778166 8.951719 9.268431 9.156052 28 C 8.607273 8.896236 8.841065 9.080270 9.073088 29 C 7.711388 7.960724 7.756697 7.893839 7.915854 30 C 6.402101 6.755989 6.652863 6.765514 6.684009 31 C 9.965111 10.178160 10.037195 10.281040 10.346881 32 H 5.610216 6.297476 7.014726 6.626628 5.763080 33 H 5.521720 6.145540 6.050671 4.955822 3.930066 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378069 4.351442 3.677943 2.713044 37 H 5.576289 6.349198 7.144608 7.560279 7.137611 38 H 7.277479 7.885982 8.378691 8.743478 8.450264 39 H 9.256151 9.672122 9.917091 10.284027 10.163955 40 H 8.173662 8.321134 7.930493 7.993040 8.107842 41 H 5.810667 6.126935 5.869569 5.857326 5.793976 42 H 4.299661 5.241498 5.259018 4.250282 2.948864 43 H 4.684334 5.885549 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050945 9.467981 10.897946 33 H 5.015762 6.466239 8.799934 8.613840 9.790038 34 H 2.970564 3.095083 4.331096 4.712681 6.045191 35 H 4.853018 5.237644 6.648659 6.199350 6.863561 36 H 1.085218 2.126521 4.476676 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031200 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364728 43 H 3.071436 4.103666 6.084771 6.131393 7.412070 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624964 12.745112 11.370416 33 H 11.060650 12.184828 12.180478 11.044723 9.796935 34 H 7.015328 8.278851 8.687517 7.934711 6.606607 35 H 8.041287 8.861569 8.658093 7.583717 6.612723 36 H 6.244974 7.312056 7.310667 6.236734 4.949917 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727362 9.769080 8.696822 7.431332 43 H 8.483105 9.704576 9.980993 9.093757 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076717 5.522968 6.069696 0.000000 35 H 9.764713 8.052931 7.048900 4.189956 0.000000 36 H 8.628131 6.888607 4.887031 3.979837 5.095574 37 H 6.626176 9.743994 9.777933 5.031108 7.448062 38 H 4.584320 11.783615 11.265970 6.951123 8.482795 39 H 2.673876 14.058051 13.157527 9.082801 9.814583 40 H 2.675495 13.214888 11.231994 8.519237 7.681316 41 H 4.599063 10.739680 8.923923 6.167824 5.861532 42 H 11.075953 5.193386 2.573586 4.777061 6.232666 43 H 11.342331 4.808169 3.534773 4.762614 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585498 2.283910 0.000000 39 H 8.303457 4.712076 2.456257 0.000000 40 H 6.566188 6.320939 4.954723 4.299458 0.000000 41 H 4.166714 4.772106 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825651 10.684821 8.972532 43 H 3.210386 6.966714 8.492547 10.558855 9.547276 41 42 43 41 H 0.000000 42 H 6.632688 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911141879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570190000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000000 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2631 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2675 2470. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001145 -0.000000316 -0.000000001 2 9 -0.000000276 -0.000001778 0.000000012 3 9 -0.000001024 0.000000771 -0.000000166 4 8 0.000000994 0.000000393 0.000000001 5 1 0.000001107 0.000000512 0.000000163 6 7 0.000000055 0.000001348 -0.000000106 7 7 0.000000695 0.000000945 -0.000000013 8 7 0.000000270 0.000001261 0.000000129 9 7 0.000000115 0.000000016 0.000000144 10 7 -0.000000827 -0.000001149 -0.000000070 11 6 0.000000736 0.000001158 0.000000018 12 6 -0.000000279 0.000001650 -0.000000206 13 6 0.000000036 0.000001373 0.000000104 14 6 0.000000294 0.000000822 -0.000000021 15 6 -0.000000132 -0.000000129 0.000000064 16 6 -0.000000075 -0.000000607 -0.000000056 17 6 -0.000000357 -0.000001128 0.000000017 18 6 -0.000001058 -0.000000720 -0.000000018 19 6 -0.000001767 -0.000000535 -0.000000030 20 6 -0.000000972 0.000000227 -0.000000023 21 6 -0.000000016 0.000000510 -0.000000122 22 6 0.000000402 0.000000093 0.000000071 23 6 0.000001057 -0.000000590 0.000000098 24 6 0.000000523 -0.000000283 -0.000000025 25 6 0.000000146 -0.000000537 0.000000023 26 6 0.000000645 -0.000000830 -0.000000003 27 6 0.000000246 -0.000001165 -0.000000034 28 6 -0.000000304 -0.000000821 -0.000000083 29 6 -0.000000608 -0.000000442 -0.000000171 30 6 -0.000000504 -0.000000398 -0.000000065 31 6 -0.000000734 -0.000000815 0.000000294 32 1 0.000000980 0.000000902 0.000000095 33 1 -0.000000659 0.000001830 -0.000000052 34 1 0.000000560 -0.000000739 0.000000008 35 1 -0.000001430 -0.000001490 -0.000000053 36 1 -0.000000434 0.000000751 -0.000000051 37 1 0.000001515 -0.000000766 0.000000073 38 1 0.000001107 -0.000000765 0.000000069 39 1 0.000000612 -0.000001097 0.000000071 40 1 -0.000001271 -0.000000507 -0.000000025 41 1 -0.000000792 -0.000000265 0.000000016 42 1 -0.000000295 0.000001579 -0.000000049 43 1 0.000000573 0.000001731 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 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 0.000000342 RMS 0.000000092 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 90 DE= 7.28D-12 DEPred=-1.35D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00237 0.00373 0.00890 0.01036 Eigenvalues --- 0.01292 0.01370 0.01546 0.01699 0.01822 Eigenvalues --- 0.01886 0.01922 0.01965 0.02059 0.02102 Eigenvalues --- 0.02130 0.02156 0.02163 0.02200 0.02206 Eigenvalues --- 0.02215 0.02234 0.02266 0.02354 0.02374 Eigenvalues --- 0.02490 0.02530 0.02577 0.02636 0.02969 Eigenvalues --- 0.03357 0.03660 0.04414 0.05177 0.05475 Eigenvalues --- 0.05781 0.05873 0.06394 0.06802 0.07417 Eigenvalues --- 0.08102 0.08669 0.09254 0.10407 0.12005 Eigenvalues --- 0.12962 0.15322 0.15823 0.15867 0.15976 Eigenvalues --- 0.15996 0.16005 0.16013 0.16051 0.16223 Eigenvalues --- 0.16540 0.17564 0.18542 0.20906 0.21222 Eigenvalues --- 0.22023 0.22587 0.22901 0.23524 0.23887 Eigenvalues --- 0.23966 0.24511 0.24758 0.24930 0.25037 Eigenvalues --- 0.25146 0.25430 0.25978 0.27019 0.28064 Eigenvalues --- 0.29624 0.30167 0.30942 0.31292 0.32994 Eigenvalues --- 0.33370 0.34298 0.34398 0.34908 0.34980 Eigenvalues --- 0.35184 0.35267 0.35313 0.35406 0.35427 Eigenvalues --- 0.35454 0.35625 0.35719 0.35805 0.35925 Eigenvalues --- 0.36115 0.36579 0.37118 0.40258 0.42258 Eigenvalues --- 0.42563 0.43596 0.44543 0.45877 0.46619 Eigenvalues --- 0.46666 0.47681 0.48244 0.49293 0.50153 Eigenvalues --- 0.50469 0.52051 0.52549 0.53200 0.54084 Eigenvalues --- 0.54499 0.56635 0.57839 0.58369 0.61341 Eigenvalues --- 0.64406 0.68091 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.96212474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29472 0.70528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-3.728203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678164 5.265788 7.283559 2 9 0 -1.111022 8.029998 3.892781 3 9 0 3.897575 9.709774 3.962286 4 8 0 3.114820 5.645536 4.846764 5 1 0 3.305230 5.419892 3.914585 6 7 0 5.271708 7.433077 0.934579 7 7 0 4.407535 6.016288 2.458076 8 7 0 4.979579 7.079155 3.073179 9 7 0 2.051279 7.512394 8.467068 10 7 0 -0.486765 9.388458 15.400589 11 6 0 4.606386 6.279127 1.178541 12 6 0 5.483545 7.910204 2.148496 13 6 0 4.950064 7.183762 4.521716 14 6 0 3.545543 6.938749 5.042107 15 6 0 2.435112 8.036278 4.933704 16 6 0 1.072685 7.564829 4.587323 17 6 0 0.123238 8.443634 4.216095 18 6 0 0.363693 9.863857 4.398351 19 6 0 1.651373 10.255466 4.347541 20 6 0 2.672401 9.404199 4.442836 21 6 0 3.087071 7.561464 6.294305 22 6 0 2.307750 6.889521 7.353864 23 6 0 1.028128 5.482505 8.855834 24 6 0 1.325788 6.727929 9.335109 25 6 0 0.937906 7.282067 10.646776 26 6 0 0.400843 6.469997 11.652979 27 6 0 0.030696 7.006958 12.875389 28 6 0 0.199848 8.375817 13.111742 29 6 0 0.742320 9.196080 12.116972 30 6 0 1.107109 8.648733 10.896923 31 6 0 -0.179915 8.936376 14.377800 32 1 0 4.258763 5.613525 0.402110 33 1 0 5.981538 8.834238 2.400721 34 1 0 0.846882 6.508615 4.651948 35 1 0 -0.458176 10.489138 4.741368 36 1 0 3.722783 8.338680 6.706014 37 1 0 0.461485 4.693819 9.328489 38 1 0 0.278776 5.404581 11.491277 39 1 0 -0.383068 6.371475 13.650044 40 1 0 0.874000 10.256032 12.302699 41 1 0 1.528101 9.277141 10.121282 42 1 0 5.324952 8.165712 4.797658 43 1 0 5.599275 6.415128 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188236 0.000000 3 F 5.975420 5.283231 0.000000 4 O 2.854148 4.945046 4.232379 0.000000 5 H 3.744473 5.129953 4.330847 0.977818 0.000000 6 N 7.610535 7.060207 4.029714 4.811721 4.098828 7 N 5.594461 6.047138 4.020515 2.741240 1.921505 8 N 5.649331 6.218623 2.980167 2.945877 2.502911 9 N 2.566544 5.584994 5.341381 4.209855 5.164888 10 N 9.357858 11.604514 12.253997 11.762827 12.730162 11 C 6.846355 6.566689 4.474482 4.010245 3.149163 12 C 6.916844 6.822405 3.007256 4.245024 3.750438 13 C 4.691666 6.152108 2.793104 2.416592 2.487031 14 C 3.363036 4.918879 2.994748 1.376983 1.906826 15 C 3.710849 3.695759 2.425498 2.487008 2.939589 16 C 3.594702 2.338236 3.601592 2.814482 3.168215 17 C 4.682503 1.341278 3.989128 4.144473 4.399886 18 C 5.585204 2.406954 3.564017 5.056086 5.351215 19 C 5.789456 3.576359 2.343421 4.862340 5.128886 20 C 5.117095 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859098 3.272684 2.401443 3.208893 22 C 1.742937 4.996778 4.688728 2.912802 3.870842 23 C 1.715099 5.974745 7.074626 4.522556 5.441053 24 C 2.543793 6.103471 6.661284 4.951510 5.917029 25 C 3.990563 7.097461 7.702974 6.407599 7.375250 26 C 4.708875 8.058536 9.048207 7.373600 8.331922 27 C 6.083945 9.112485 10.084710 8.707704 9.671472 28 C 6.769447 9.318112 9.958171 9.179399 10.147344 29 C 6.299594 8.510696 8.758905 8.431551 9.386547 30 C 4.982652 7.372987 7.549947 7.046597 8.000637 31 C 8.200850 10.565231 11.211914 10.607807 11.575438 32 H 7.357632 6.845343 5.439169 4.589616 3.644749 33 H 7.422599 7.292288 2.747353 4.936499 4.594799 34 H 3.026718 2.593132 4.475464 2.434419 2.787920 35 H 6.189513 2.682104 4.492988 6.019791 6.367421 36 H 3.735865 5.601361 3.072214 3.328582 4.060265 37 H 2.447283 6.568849 8.109417 5.294508 6.158281 38 H 4.436490 8.158523 9.397664 7.228469 8.158794 39 H 6.782577 9.923950 11.104990 9.500524 10.454101 40 H 7.123271 8.923131 8.888357 9.048145 9.982965 41 H 4.915907 6.878558 6.613230 6.597483 7.520615 42 H 5.280939 6.500691 2.262605 3.352369 3.521168 43 H 4.705722 6.982306 3.837330 2.602950 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625576 6.152778 0.000000 10 N 15.692322 14.241992 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821263 15.423190 12 C 1.321408 2.200126 1.341515 7.201601 14.609853 13 C 3.610147 2.432271 1.452609 4.906807 12.360003 14 C 4.482833 2.875966 2.439847 3.780509 11.382387 15 C 4.939953 3.754936 3.294229 3.592553 10.950864 16 C 5.567018 4.248869 4.218095 4.001602 11.076291 17 C 6.188402 5.228560 5.172244 4.759760 11.240894 18 C 6.480357 5.909409 5.551311 4.993174 11.045294 19 C 5.720228 5.397882 4.773877 4.965367 11.291289 20 C 4.790573 4.292773 3.550332 4.489896 11.404075 21 C 5.789282 4.341411 3.766944 2.407524 9.951613 22 C 7.091384 5.398182 5.049643 1.301142 8.877149 23 C 9.195596 7.255110 7.183478 2.306171 7.770790 24 C 9.307869 7.569489 7.258465 1.376669 6.866863 25 C 10.636325 8.983057 8.586947 2.458409 5.391225 26 C 11.812576 10.040202 9.744171 3.736383 4.832167 27 C 13.047327 11.342775 10.980892 4.875604 3.509407 28 C 13.224819 11.694982 11.193744 5.074080 2.595322 29 C 12.193008 10.809215 10.209110 4.227289 3.511381 30 C 10.866002 9.435926 8.869643 2.843751 4.834318 31 C 14.584248 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574511 16.177902 33 H 2.148647 3.228254 2.129892 7.348114 14.530749 34 H 5.852568 4.211140 4.460629 4.124716 11.207381 35 H 7.527465 6.992492 6.631743 5.388804 10.715937 36 H 6.043902 4.889516 4.045174 2.564758 9.716890 37 H 10.054825 8.032608 8.076627 3.348709 7.733641 38 H 11.852765 9.950857 9.786017 4.090291 5.633831 39 H 13.956595 12.179334 11.879767 5.838748 3.489605 40 H 12.511717 11.286181 10.589257 4.860617 3.493034 41 H 10.090128 8.811868 8.149822 2.474767 5.651828 42 H 3.932298 3.306859 2.067297 4.960678 12.152913 43 H 4.154910 2.790450 2.084614 5.115213 12.454131 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615600 1.517734 0.000000 15 C 4.680092 4.131129 2.687284 1.565048 0.000000 16 C 5.075418 5.052014 3.896611 2.591105 1.482718 17 C 5.831847 5.769957 4.997892 3.828726 2.454723 18 C 6.420118 5.923808 5.313467 4.369765 2.813793 19 C 5.880980 5.002159 4.510771 3.882126 2.425413 20 C 4.915486 3.924099 3.181872 2.683271 1.472572 21 C 5.488511 4.801296 2.599129 1.471724 1.581687 22 C 6.617471 6.182502 3.884516 2.622742 2.681128 23 C 8.507607 8.410282 6.087728 4.796096 4.887173 24 C 8.803031 8.386425 6.042509 4.837522 4.723848 25 C 10.203485 9.658061 7.322802 6.191119 5.953961 26 C 11.288794 10.873971 8.488803 7.335700 7.193062 27 C 12.581055 12.067131 9.696148 8.585983 8.361284 28 C 12.892439 12.178958 9.888079 8.853127 8.484810 29 C 11.961977 11.113200 8.913049 7.937715 7.470610 30 C 10.597496 9.809872 7.586679 6.568780 6.139924 31 C 14.289510 13.516053 11.248588 10.248157 9.840706 32 H 1.080144 3.134436 4.462588 4.877958 5.452594 33 H 3.148550 1.079562 2.878651 4.062496 4.430562 34 H 5.123582 5.452556 4.160394 2.760436 2.221624 35 H 7.487838 6.976958 6.342146 5.359614 3.797978 36 H 5.964518 4.904574 2.758843 2.181698 2.211476 37 H 9.279820 9.333730 7.032227 5.737961 5.863562 38 H 11.218091 10.984322 8.576782 7.390347 7.387650 39 H 13.432854 13.002709 10.603229 9.479049 9.310654 40 H 12.389244 11.395554 9.305742 8.417702 7.852800 41 H 9.921520 9.004409 6.888193 5.944423 5.410487 42 H 4.144099 2.666176 1.086697 2.175198 2.895934 43 H 3.901873 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038867 3.620603 2.644912 22 C 3.104059 4.127101 4.621807 4.560526 3.864022 23 C 4.749552 5.578019 6.285450 6.595020 6.128448 24 C 4.827622 5.531191 5.927162 6.117626 5.736734 25 C 6.067544 6.585331 6.785144 7.002178 6.782388 26 C 7.181471 7.699321 8.009325 8.322441 8.108988 27 C 8.371917 8.778153 8.951700 9.268419 9.156054 28 C 8.607280 8.896235 8.841057 9.080266 9.073093 29 C 7.711403 7.960734 7.756700 7.893842 7.915863 30 C 6.402116 6.755999 6.652866 6.765517 6.684018 31 C 9.965119 10.178160 10.037188 10.281037 10.346887 32 H 5.610230 6.297505 7.014758 6.626652 5.763092 33 H 5.521727 6.145554 6.050688 4.955837 3.930074 34 H 1.082012 2.111381 3.399328 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480046 4.378064 4.351433 3.677935 2.713045 37 H 5.576281 6.349180 7.144586 7.560264 7.137607 38 H 7.277468 7.885957 8.378661 8.743459 8.450261 39 H 9.256145 9.672103 9.917066 10.284012 10.163955 40 H 8.173682 8.321153 7.930506 7.993050 8.107855 41 H 5.810690 6.126957 5.869584 5.857338 5.793989 42 H 4.299660 5.241496 5.259015 4.250277 2.948860 43 H 4.684337 5.885553 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315480 7.332224 9.050946 9.467983 10.897949 33 H 5.015765 6.466241 8.799936 8.613843 9.790040 34 H 2.970568 3.095089 4.331098 4.712690 6.045203 35 H 4.853005 5.237626 6.648632 6.199328 6.863541 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404963 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737270 4.031202 2.675347 2.145878 42 H 2.759198 4.155280 6.490846 6.216831 7.364725 43 H 3.071433 4.103663 6.084772 6.131388 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924728 13.243900 13.624970 12.745119 11.370423 33 H 11.060655 12.184833 12.180479 11.044722 9.796934 34 H 7.015331 8.278858 8.687532 7.934733 6.606628 35 H 8.041254 8.861539 8.658076 7.583714 6.612720 36 H 6.244976 7.312057 7.310664 6.236727 4.949909 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727363 9.769075 8.696811 7.431321 43 H 8.483104 9.704572 9.980980 9.093737 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469387 4.163579 0.000000 34 H 10.076732 5.522974 6.069698 0.000000 35 H 9.764698 8.052967 7.048917 4.189957 0.000000 36 H 8.628128 6.888610 4.887034 3.979841 5.095559 37 H 6.626177 9.743994 9.777936 5.031108 7.448031 38 H 4.584320 11.783615 11.265978 6.951119 8.482753 39 H 2.673876 14.058052 13.157533 9.082803 9.814545 40 H 2.675496 13.214897 11.231991 8.519264 7.681325 41 H 4.599064 10.739688 8.923919 6.167853 5.861545 42 H 11.075947 5.193386 2.573586 4.777060 6.232659 43 H 11.342318 4.808168 3.534771 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283904 0.000000 39 H 8.303460 4.712074 2.456257 0.000000 40 H 6.566177 6.320942 4.954723 4.299458 0.000000 41 H 4.166701 4.772109 4.293532 4.954555 2.478841 42 H 2.497736 7.499051 8.825659 10.684826 8.972516 43 H 3.210380 6.966717 8.492555 10.558856 9.547251 41 42 43 41 H 0.000000 42 H 6.632671 0.000000 43 H 7.177234 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908126943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567175180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000003 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 924 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2877 1867. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000000168 0.000000073 2 9 -0.000000264 -0.000001779 0.000000000 3 9 -0.000001217 0.000000746 -0.000000001 4 8 0.000000895 0.000000362 0.000000121 5 1 0.000001109 0.000000488 -0.000000012 6 7 0.000000022 0.000001426 0.000000005 7 7 0.000000799 0.000001074 0.000000116 8 7 0.000000251 0.000001311 -0.000000083 9 7 0.000000013 -0.000000019 -0.000000060 10 7 -0.000000855 -0.000001110 -0.000000052 11 6 0.000000587 0.000001080 -0.000000042 12 6 -0.000000235 0.000001556 0.000000085 13 6 0.000000217 0.000001351 -0.000000074 14 6 0.000000482 0.000000827 -0.000000023 15 6 -0.000000401 0.000000055 -0.000000106 16 6 0.000000019 -0.000000648 0.000000022 17 6 -0.000000481 -0.000001086 0.000000029 18 6 -0.000001257 -0.000001179 -0.000000090 19 6 -0.000001228 -0.000000297 -0.000000087 20 6 -0.000000835 0.000000261 -0.000000099 21 6 -0.000000042 0.000000415 0.000000137 22 6 0.000000374 0.000000059 0.000000000 23 6 0.000001104 -0.000000509 0.000000119 24 6 0.000000445 -0.000000383 0.000000047 25 6 0.000000195 -0.000000530 0.000000004 26 6 0.000000628 -0.000000741 0.000000081 27 6 0.000000376 -0.000000918 0.000000012 28 6 -0.000000361 -0.000000836 0.000000004 29 6 -0.000000804 -0.000000602 -0.000000034 30 6 -0.000000516 -0.000000397 -0.000000029 31 6 -0.000000615 -0.000000978 -0.000000020 32 1 0.000000944 0.000000885 0.000000011 33 1 -0.000000682 0.000001803 -0.000000110 34 1 0.000000539 -0.000000750 0.000000068 35 1 -0.000001546 -0.000001353 -0.000000052 36 1 -0.000000369 0.000000800 -0.000000069 37 1 0.000001526 -0.000000821 0.000000100 38 1 0.000001170 -0.000000849 0.000000091 39 1 0.000000704 -0.000001115 0.000000061 40 1 -0.000001339 -0.000000479 -0.000000080 41 1 -0.000000852 -0.000000221 -0.000000040 42 1 -0.000000310 0.000001558 -0.000000044 43 1 0.000000563 0.000001711 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 91 DE= -2.77D-11 DEPred=-3.73D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00261 0.00381 0.00903 0.01017 Eigenvalues --- 0.01264 0.01390 0.01545 0.01701 0.01823 Eigenvalues --- 0.01888 0.01926 0.01964 0.02055 0.02102 Eigenvalues --- 0.02128 0.02155 0.02162 0.02199 0.02206 Eigenvalues --- 0.02215 0.02231 0.02267 0.02339 0.02373 Eigenvalues --- 0.02493 0.02527 0.02578 0.02644 0.02986 Eigenvalues --- 0.03360 0.03650 0.04699 0.05168 0.05446 Eigenvalues --- 0.05797 0.05856 0.06392 0.06848 0.07395 Eigenvalues --- 0.08112 0.08606 0.09230 0.10332 0.11822 Eigenvalues --- 0.13055 0.15143 0.15822 0.15873 0.15948 Eigenvalues --- 0.15996 0.16005 0.16012 0.16053 0.16253 Eigenvalues --- 0.16534 0.17467 0.18654 0.20934 0.21262 Eigenvalues --- 0.22021 0.22543 0.22891 0.23267 0.23845 Eigenvalues --- 0.23927 0.24505 0.24740 0.24930 0.25051 Eigenvalues --- 0.25137 0.25464 0.25980 0.26902 0.28093 Eigenvalues --- 0.29552 0.30174 0.30952 0.31163 0.33034 Eigenvalues --- 0.33333 0.34210 0.34331 0.34915 0.34985 Eigenvalues --- 0.35177 0.35197 0.35305 0.35408 0.35413 Eigenvalues --- 0.35457 0.35617 0.35753 0.35784 0.35868 Eigenvalues --- 0.36112 0.36661 0.36981 0.40142 0.42194 Eigenvalues --- 0.42562 0.43583 0.44530 0.45877 0.46517 Eigenvalues --- 0.46648 0.47635 0.48232 0.49186 0.50133 Eigenvalues --- 0.50511 0.51933 0.52604 0.53035 0.53912 Eigenvalues --- 0.54832 0.56600 0.57990 0.58445 0.61438 Eigenvalues --- 0.64424 0.68007 1.28323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.78773352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04429065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 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0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000018 0.000004 NO Predicted change in Energy=-8.109239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678181 5.265780 7.283568 2 9 0 -1.111011 8.030008 3.892777 3 9 0 3.897596 9.709771 3.962312 4 8 0 3.114816 5.645534 4.846764 5 1 0 3.305220 5.419892 3.914583 6 7 0 5.271686 7.433087 0.934575 7 7 0 4.407516 6.016293 2.458070 8 7 0 4.979571 7.079152 3.073175 9 7 0 2.051281 7.512392 8.467070 10 7 0 -0.486786 9.388463 15.400580 11 6 0 4.606358 6.279139 1.178534 12 6 0 5.483535 7.910204 2.148494 13 6 0 4.950066 7.183750 4.521713 14 6 0 3.545546 6.938744 5.042110 15 6 0 2.435119 8.036279 4.933712 16 6 0 1.072692 7.564834 4.587331 17 6 0 0.123250 8.443642 4.216094 18 6 0 0.363709 9.863864 4.398343 19 6 0 1.651392 10.255470 4.347539 20 6 0 2.672415 9.404199 4.442846 21 6 0 3.087081 7.561458 6.294310 22 6 0 2.307759 6.889516 7.353869 23 6 0 1.028142 5.482499 8.855842 24 6 0 1.325794 6.727926 9.335112 25 6 0 0.937907 7.282066 10.646777 26 6 0 0.400860 6.469993 11.652987 27 6 0 0.030708 7.006956 12.875394 28 6 0 0.199836 8.375819 13.111738 29 6 0 0.742292 9.196085 12.116960 30 6 0 1.107087 8.648737 10.896914 31 6 0 -0.179932 8.936380 14.377793 32 1 0 4.258726 5.613545 0.402102 33 1 0 5.981535 8.834235 2.400721 34 1 0 0.846884 6.508622 4.651963 35 1 0 -0.458160 10.489150 4.741350 36 1 0 3.722797 8.338671 6.706019 37 1 0 0.461502 4.693811 9.328497 38 1 0 0.278812 5.404573 11.491292 39 1 0 -0.383042 6.371471 13.650055 40 1 0 0.873954 10.256041 12.302680 41 1 0 1.528065 9.277146 10.121268 42 1 0 5.324964 8.165695 4.797660 43 1 0 5.599274 6.415108 4.949509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975416 5.283236 0.000000 4 O 2.854145 4.945040 4.232378 0.000000 5 H 3.744471 5.129939 4.330849 0.977819 0.000000 6 N 7.610532 7.060177 4.029715 4.811721 4.098828 7 N 5.594459 6.047113 4.020515 2.741240 1.921505 8 N 5.649328 6.218607 2.980166 2.945877 2.502912 9 N 2.566544 5.584995 5.341367 4.209855 5.164887 10 N 9.357857 11.604507 12.253979 11.762827 12.730161 11 C 6.846353 6.566656 4.474483 4.010245 3.149163 12 C 6.916840 6.822384 3.007255 4.245023 3.750438 13 C 4.691661 6.152103 2.793100 2.416591 2.487031 14 C 3.363034 4.918876 2.994744 1.376983 1.906826 15 C 3.710854 3.695758 2.425496 2.487008 2.939588 16 C 3.594713 2.338236 3.601595 2.814479 3.168209 17 C 4.682522 1.341278 3.989132 4.144469 4.399875 18 C 5.585225 2.406953 3.564018 5.056083 5.351205 19 C 5.789473 3.576361 2.343421 4.862340 5.128881 20 C 5.117101 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859102 3.272674 2.401443 3.208893 22 C 1.742937 4.996786 4.688719 2.912801 3.870841 23 C 1.715099 5.974762 7.074619 4.522554 5.441052 24 C 2.543793 6.103478 6.661272 4.951509 5.917028 25 C 3.990563 7.097463 7.702959 6.407599 7.375249 26 C 4.708875 8.058551 9.048193 7.373599 8.331921 27 C 6.083945 9.112495 10.084695 8.707703 9.671470 28 C 6.769447 9.318108 9.958155 9.179398 10.147343 29 C 6.299593 8.510679 8.758887 8.431550 9.386545 30 C 4.982652 7.372972 7.549930 7.046596 8.000636 31 C 8.200849 10.565225 11.211896 10.607806 11.575437 32 H 7.357630 6.845304 5.439171 4.589616 3.644750 33 H 7.422595 7.292271 2.747350 4.936499 4.594799 34 H 3.026724 2.593131 4.475468 2.434417 2.787917 35 H 6.189541 2.682102 4.492988 6.019791 6.367412 36 H 3.735864 5.601366 3.072197 3.328582 4.060265 37 H 2.447283 6.568870 8.109411 5.294505 6.158279 38 H 4.436490 8.158550 9.397652 7.228467 8.158793 39 H 6.782577 9.923969 11.104975 9.500522 10.454099 40 H 7.123270 8.923103 8.888338 9.048145 9.982963 41 H 4.915907 6.878530 6.613212 6.597483 7.520613 42 H 5.280935 6.500692 2.262599 3.352369 3.521168 43 H 4.705715 6.982299 3.837326 2.602946 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625574 6.152778 0.000000 10 N 15.692316 14.241990 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423184 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432270 1.452609 4.906812 12.360011 14 C 4.482831 2.875964 2.439846 3.780509 11.382387 15 C 4.939944 3.754930 3.294226 3.592548 10.950856 16 C 5.567004 4.248857 4.218088 4.001595 11.076279 17 C 6.188374 5.228538 5.172229 4.759762 11.240888 18 C 6.480324 5.909385 5.551294 4.993182 11.045296 19 C 5.720201 5.397865 4.773864 4.965373 11.291289 20 C 4.790559 4.292764 3.550326 4.489891 11.404066 21 C 5.789278 4.341408 3.766942 2.407524 9.951614 22 C 7.091380 5.398180 5.049642 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307864 7.569488 7.258465 1.376669 6.866863 25 C 10.636320 8.983056 8.586948 2.458409 5.391225 26 C 11.812571 10.040201 9.744170 3.736382 4.832167 27 C 13.047321 11.342773 10.980891 4.875603 3.509407 28 C 13.224813 11.694980 11.193746 5.074081 2.595322 29 C 12.193002 10.809214 10.209114 4.227290 3.511381 30 C 10.865996 9.435925 8.869646 2.843752 4.834318 31 C 14.584243 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177893 33 H 2.148646 3.228254 2.129892 7.348112 14.530749 34 H 5.852562 4.211135 4.460626 4.124702 11.207361 35 H 7.527429 6.992469 6.631727 5.388819 10.715947 36 H 6.043897 4.889514 4.045173 2.564762 9.716895 37 H 10.054821 8.032606 8.076625 3.348709 7.733640 38 H 11.852760 9.950854 9.786013 4.090289 5.633831 39 H 13.956590 12.179332 11.879765 5.838747 3.489605 40 H 12.511711 11.286181 10.589262 4.860619 3.493034 41 H 10.090122 8.811867 8.149827 2.474770 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152922 43 H 4.154911 2.790450 2.084614 5.115224 12.454149 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680083 4.131123 2.687286 1.565049 0.000000 16 C 5.075402 5.052004 3.896609 2.591104 1.482717 17 C 5.831818 5.769938 4.997888 3.828724 2.454722 18 C 6.420085 5.923784 5.313464 4.369765 2.813793 19 C 5.880955 5.002139 4.510771 3.882128 2.425416 20 C 4.915473 3.924089 3.181872 2.683271 1.472571 21 C 5.488507 4.801292 2.599131 1.471723 1.581687 22 C 6.617468 6.182499 3.884517 2.622742 2.681128 23 C 8.507604 8.410279 6.087727 4.796095 4.887175 24 C 8.803027 8.386422 6.042511 4.837522 4.723845 25 C 10.203481 9.658059 7.322807 6.191118 5.953955 26 C 11.288791 10.873968 8.488804 7.335699 7.193060 27 C 12.581050 12.067128 9.696151 8.585982 8.361280 28 C 12.892434 12.178956 9.888086 8.853127 8.484802 29 C 11.961971 11.113199 8.913060 7.937716 7.470600 30 C 10.597490 9.809872 7.586690 6.568782 6.139914 31 C 14.289505 13.516052 11.248596 10.248157 9.840698 32 H 1.080144 3.134436 4.462588 4.877956 5.452584 33 H 3.148550 1.079562 2.878651 4.062494 4.430558 34 H 5.123575 5.452552 4.160393 2.760435 2.221623 35 H 7.487802 6.976933 6.342146 5.359617 3.797979 36 H 5.964515 4.904570 2.758845 2.181698 2.211475 37 H 9.279817 9.333727 7.032225 5.737959 5.863565 38 H 11.218088 10.984316 8.576778 7.390344 7.387651 39 H 13.432850 13.002705 10.603229 9.479047 9.310652 40 H 12.389237 11.395555 9.305757 8.417704 7.852787 41 H 9.921513 9.004410 6.888208 5.944426 5.410474 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901874 3.177167 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725792 4.038875 3.620610 2.644912 22 C 3.104059 4.127109 4.621819 4.560536 3.864022 23 C 4.749557 5.578034 6.285470 6.595035 6.128450 24 C 4.827619 5.531197 5.927175 6.117636 5.736732 25 C 6.067537 6.585333 6.785154 7.002185 6.782383 26 C 7.181471 7.699333 8.009345 8.322453 8.108986 27 C 8.371915 8.778162 8.951716 9.268429 9.156050 28 C 8.607269 8.896232 8.841062 9.080269 9.073086 29 C 7.711386 7.960721 7.756695 7.893837 7.915852 30 C 6.402099 6.755987 6.652862 6.765514 6.684008 31 C 9.965107 10.178156 10.037191 10.281038 10.346879 32 H 5.610212 6.297471 7.014720 6.626623 5.763077 33 H 5.521719 6.145539 6.050669 4.955820 3.930065 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480046 4.378069 4.351443 3.677943 2.713043 37 H 5.576288 6.349198 7.144609 7.560280 7.137611 38 H 7.277476 7.885978 8.378688 8.743477 8.450263 39 H 9.256147 9.672117 9.917088 10.284025 10.163954 40 H 8.173659 8.321131 7.930492 7.993039 8.107841 41 H 5.810666 6.126934 5.869568 5.857326 5.793975 42 H 4.299661 5.241498 5.259019 4.250283 2.948864 43 H 4.684334 5.885549 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050943 9.467978 10.897943 33 H 5.015762 6.466239 8.799933 8.613841 9.790038 34 H 2.970564 3.095082 4.331095 4.712678 6.045188 35 H 4.853019 5.237645 6.648661 6.199351 6.863560 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216833 7.364730 43 H 3.071437 4.103666 6.084771 6.131395 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624962 12.745109 11.370413 33 H 11.060651 12.184830 12.180479 11.044724 9.796936 34 H 7.015324 8.278847 8.687513 7.934708 6.606604 35 H 8.041285 8.861566 8.658090 7.583715 6.612722 36 H 6.244975 7.312057 7.310668 6.236735 4.949918 37 H 2.926047 4.256372 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727364 9.769083 8.696824 7.431334 43 H 8.483108 9.704579 9.980996 9.093760 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076713 5.522966 6.069696 0.000000 35 H 9.764709 8.052925 7.048897 4.189956 0.000000 36 H 8.628133 6.888606 4.887031 3.979837 5.095575 37 H 6.626176 9.743991 9.777933 5.031107 7.448063 38 H 4.584320 11.783613 11.265972 6.951119 8.482793 39 H 2.673876 14.058048 13.157529 9.082796 9.814579 40 H 2.675496 13.214886 11.231995 8.519234 7.681313 41 H 4.599064 10.739677 8.923923 6.167822 5.861532 42 H 11.075956 5.193386 2.573586 4.777062 6.232666 43 H 11.342335 4.808169 3.534773 4.762614 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283909 0.000000 39 H 8.303459 4.712076 2.456257 0.000000 40 H 6.566189 6.320940 4.954723 4.299458 0.000000 41 H 4.166715 4.772107 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825653 10.684824 8.972534 43 H 3.210387 6.966714 8.492551 10.558859 9.547279 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177262 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241875 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913039101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572087182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000002 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001158 -0.000000271 0.000000052 2 9 -0.000000259 -0.000001769 0.000000024 3 9 -0.000000980 0.000000826 -0.000000192 4 8 0.000000992 0.000000449 0.000000084 5 1 0.000001113 0.000000512 0.000000053 6 7 0.000000012 0.000001301 0.000000025 7 7 0.000000713 0.000000883 -0.000000099 8 7 0.000000232 0.000001323 0.000000136 9 7 0.000000143 -0.000000022 0.000000070 10 7 -0.000000858 -0.000001097 0.000000005 11 6 0.000000713 0.000001150 -0.000000016 12 6 -0.000000196 0.000001686 -0.000000265 13 6 0.000000036 0.000001351 0.000000126 14 6 0.000000266 0.000000757 -0.000000008 15 6 -0.000000142 -0.000000173 0.000000109 16 6 -0.000000102 -0.000000598 -0.000000080 17 6 -0.000000345 -0.000001102 -0.000000015 18 6 -0.000001078 -0.000000776 0.000000019 19 6 -0.000001825 -0.000000487 -0.000000024 20 6 -0.000000956 0.000000217 -0.000000045 21 6 0.000000020 0.000000499 -0.000000103 22 6 0.000000358 0.000000132 0.000000036 23 6 0.000001054 -0.000000598 0.000000085 24 6 0.000000497 -0.000000302 -0.000000027 25 6 0.000000169 -0.000000525 0.000000033 26 6 0.000000573 -0.000000804 0.000000088 27 6 0.000000303 -0.000000856 0.000000026 28 6 -0.000000358 -0.000000748 0.000000064 29 6 -0.000000742 -0.000000630 0.000000032 30 6 -0.000000494 -0.000000351 0.000000018 31 6 -0.000000564 -0.000001066 -0.000000198 32 1 0.000000994 0.000000887 0.000000094 33 1 -0.000000663 0.000001855 -0.000000043 34 1 0.000000556 -0.000000750 0.000000009 35 1 -0.000001422 -0.000001492 -0.000000061 36 1 -0.000000413 0.000000781 -0.000000034 37 1 0.000001493 -0.000000792 0.000000105 38 1 0.000001117 -0.000000812 0.000000050 39 1 0.000000637 -0.000001098 0.000000022 40 1 -0.000001267 -0.000000545 -0.000000062 41 1 -0.000000789 -0.000000254 -0.000000024 42 1 -0.000000297 0.000001595 -0.000000049 43 1 0.000000601 0.000001713 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000093 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 92 DE= 2.55D-11 DEPred=-8.11D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00237 0.00378 0.00867 0.01049 Eigenvalues --- 0.01294 0.01352 0.01546 0.01694 0.01822 Eigenvalues --- 0.01888 0.01925 0.01966 0.02057 0.02102 Eigenvalues --- 0.02131 0.02156 0.02163 0.02200 0.02206 Eigenvalues --- 0.02215 0.02231 0.02267 0.02342 0.02375 Eigenvalues --- 0.02488 0.02527 0.02579 0.02640 0.03000 Eigenvalues --- 0.03378 0.03638 0.04453 0.05184 0.05455 Eigenvalues --- 0.05753 0.05867 0.06389 0.06826 0.07416 Eigenvalues --- 0.08107 0.08623 0.09251 0.10387 0.11993 Eigenvalues --- 0.13005 0.15272 0.15824 0.15856 0.15951 Eigenvalues --- 0.15996 0.16005 0.16013 0.16055 0.16234 Eigenvalues --- 0.16541 0.17573 0.18614 0.20915 0.21223 Eigenvalues --- 0.22018 0.22578 0.22904 0.23449 0.23890 Eigenvalues --- 0.23913 0.24521 0.24762 0.24932 0.25029 Eigenvalues --- 0.25176 0.25449 0.25980 0.27024 0.28064 Eigenvalues --- 0.29675 0.30160 0.30945 0.31316 0.33049 Eigenvalues --- 0.33330 0.33804 0.34371 0.34879 0.34977 Eigenvalues --- 0.35179 0.35252 0.35311 0.35406 0.35412 Eigenvalues --- 0.35458 0.35627 0.35682 0.35797 0.35890 Eigenvalues --- 0.36083 0.36648 0.36899 0.40326 0.42156 Eigenvalues --- 0.42567 0.43625 0.44410 0.45880 0.46623 Eigenvalues --- 0.46635 0.47709 0.48268 0.49432 0.50110 Eigenvalues --- 0.50558 0.51910 0.52551 0.53032 0.54078 Eigenvalues --- 0.54616 0.56572 0.57981 0.58480 0.61461 Eigenvalues --- 0.64356 0.68036 1.28278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.94702640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27549 0.72451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 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0.02279 D91 0.00906 0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000013 0.000004 NO Predicted change in Energy=-3.015237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678174 5.265784 7.283563 2 9 0 -1.111020 8.030000 3.892785 3 9 0 3.897580 9.709772 3.962291 4 8 0 3.114820 5.645535 4.846764 5 1 0 3.305227 5.419892 3.914584 6 7 0 5.271701 7.433080 0.934577 7 7 0 4.407527 6.016290 2.458074 8 7 0 4.979576 7.079155 3.073176 9 7 0 2.051280 7.512393 8.467068 10 7 0 -0.486776 9.388461 15.400584 11 6 0 4.606375 6.279131 1.178538 12 6 0 5.483542 7.910204 2.148494 13 6 0 4.950065 7.183759 4.521714 14 6 0 3.545545 6.938748 5.042107 15 6 0 2.435115 8.036278 4.933707 16 6 0 1.072687 7.564830 4.587327 17 6 0 0.123241 8.443636 4.216098 18 6 0 0.363698 9.863859 4.398353 19 6 0 1.651378 10.255466 4.347542 20 6 0 2.672405 9.404199 4.442839 21 6 0 3.087076 7.561463 6.294307 22 6 0 2.307755 6.889519 7.353866 23 6 0 1.028136 5.482502 8.855838 24 6 0 1.325791 6.727928 9.335110 25 6 0 0.937907 7.282067 10.646776 26 6 0 0.400845 6.469997 11.652980 27 6 0 0.030695 7.006959 12.875388 28 6 0 0.199842 8.375818 13.111739 29 6 0 0.742313 9.196081 12.116968 30 6 0 1.107105 8.648734 10.896921 31 6 0 -0.179924 8.936378 14.377796 32 1 0 4.258748 5.613532 0.402107 33 1 0 5.981538 8.834237 2.400719 34 1 0 0.846883 6.508617 4.651955 35 1 0 -0.458170 10.489141 4.741368 36 1 0 3.722789 8.338677 6.706015 37 1 0 0.461495 4.693815 9.328493 38 1 0 0.278782 5.404580 11.491279 39 1 0 -0.383067 6.371476 13.650044 40 1 0 0.873990 10.256035 12.302693 41 1 0 1.528096 9.277142 10.121279 42 1 0 5.324956 8.165707 4.797657 43 1 0 5.599275 6.415123 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188243 0.000000 3 F 5.975419 5.283232 0.000000 4 O 2.854146 4.945045 4.232379 0.000000 5 H 3.744472 5.129950 4.330847 0.977819 0.000000 6 N 7.610534 7.060201 4.029713 4.811721 4.098828 7 N 5.594459 6.047131 4.020513 2.741239 1.921505 8 N 5.649329 6.218619 2.980166 2.945877 2.502911 9 N 2.566544 5.584991 5.341377 4.209855 5.164887 10 N 9.357857 11.604504 12.253993 11.762827 12.730161 11 C 6.846354 6.566680 4.474480 4.010245 3.149163 12 C 6.916843 6.822401 3.007255 4.245024 3.750438 13 C 4.691663 6.152107 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994747 1.376983 1.906826 15 C 3.710851 3.695759 2.425497 2.487008 2.939589 16 C 3.594706 2.338236 3.601592 2.814481 3.168214 17 C 4.682510 1.341278 3.989129 4.144472 4.399884 18 C 5.585211 2.406954 3.564017 5.056086 5.351212 19 C 5.789462 3.576359 2.343421 4.862340 5.128884 20 C 5.117097 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859098 3.272682 2.401443 3.208893 22 C 1.742937 4.996779 4.688726 2.912801 3.870842 23 C 1.715099 5.974749 7.074625 4.522555 5.441052 24 C 2.543793 6.103469 6.661282 4.951509 5.917028 25 C 3.990563 7.097457 7.702970 6.407599 7.375250 26 C 4.708875 8.058533 9.048204 7.373599 8.331922 27 C 6.083945 9.112480 10.084706 8.707704 9.671471 28 C 6.769447 9.318104 9.958167 9.179398 10.147343 29 C 6.299594 8.510686 8.758901 8.431550 9.386546 30 C 4.982652 7.372979 7.549943 7.046596 8.000636 31 C 8.200849 10.565222 11.211909 10.607806 11.575438 32 H 7.357631 6.845332 5.439167 4.589616 3.644749 33 H 7.422598 7.292286 2.747354 4.936499 4.594799 34 H 3.026721 2.593132 4.475465 2.434419 2.787919 35 H 6.189522 2.682103 4.492988 6.019791 6.367419 36 H 3.735865 5.601362 3.072210 3.328582 4.060265 37 H 2.447283 6.568855 8.109416 5.294506 6.158279 38 H 4.436490 8.158523 9.397662 7.228469 8.158794 39 H 6.782577 9.923946 11.104986 9.500523 10.454100 40 H 7.123271 8.923119 8.888353 9.048144 9.982964 41 H 4.915907 6.878548 6.613226 6.597482 7.520614 42 H 5.280937 6.500692 2.262603 3.352369 3.521168 43 H 4.705719 6.982304 3.837329 2.602949 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625575 6.152779 0.000000 10 N 15.692320 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201601 14.609853 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482833 2.875965 2.439846 3.780510 11.382387 15 C 4.939950 3.754933 3.294229 3.592551 10.950860 16 C 5.567015 4.248865 4.218094 4.001598 11.076284 17 C 6.188396 5.228553 5.172240 4.759758 11.240886 18 C 6.480349 5.909402 5.551306 4.993173 11.045288 19 C 5.720221 5.397876 4.773873 4.965367 11.291285 20 C 4.790569 4.292770 3.550330 4.489894 11.404071 21 C 5.789281 4.341409 3.766943 2.407524 9.951613 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195595 7.255108 7.183477 2.306171 7.770790 24 C 9.307868 7.569488 7.258465 1.376669 6.866863 25 C 10.636324 8.983056 8.586948 2.458409 5.391225 26 C 11.812575 10.040202 9.744172 3.736383 4.832167 27 C 13.047325 11.342774 10.980892 4.875604 3.509407 28 C 13.224817 11.694981 11.193746 5.074080 2.595322 29 C 12.193007 10.809214 10.209111 4.227289 3.511381 30 C 10.866000 9.435925 8.869644 2.843751 4.834318 31 C 14.584247 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177898 33 H 2.148646 3.228254 2.129892 7.348115 14.530751 34 H 5.852567 4.211138 4.460628 4.124710 11.207371 35 H 7.527456 6.992485 6.631739 5.388804 10.715931 36 H 6.043901 4.889515 4.045174 2.564760 9.716892 37 H 10.054823 8.032607 8.076626 3.348709 7.733641 38 H 11.852764 9.950856 9.786017 4.090291 5.633831 39 H 13.956594 12.179333 11.879768 5.838748 3.489605 40 H 12.511715 11.286180 10.589258 4.860617 3.493034 41 H 10.090126 8.811867 8.149823 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960680 12.152917 43 H 4.154910 2.790451 2.084614 5.115217 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615599 1.517734 0.000000 15 C 4.680089 4.131128 2.687285 1.565048 0.000000 16 C 5.075413 5.052013 3.896611 2.591105 1.482718 17 C 5.831839 5.769954 4.997891 3.828726 2.454723 18 C 6.420109 5.923803 5.313466 4.369765 2.813793 19 C 5.880973 5.002155 4.510771 3.882127 2.425414 20 C 4.915481 3.924097 3.181872 2.683271 1.472572 21 C 5.488510 4.801295 2.599130 1.471724 1.581687 22 C 6.617470 6.182501 3.884516 2.622742 2.681128 23 C 8.507605 8.410282 6.087728 4.796096 4.887173 24 C 8.803029 8.386424 6.042510 4.837522 4.723846 25 C 10.203483 9.658061 7.322804 6.191119 5.953958 26 C 11.288793 10.873971 8.488805 7.335700 7.193060 27 C 12.581053 12.067131 9.696151 8.585983 8.361282 28 C 12.892437 12.178958 9.888082 8.853127 8.484806 29 C 11.961975 11.113200 8.913053 7.937715 7.470607 30 C 10.597494 9.809872 7.586683 6.568780 6.139921 31 C 14.289508 13.516054 11.248592 10.248157 9.840702 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878651 4.062496 4.430563 34 H 5.123580 5.452556 4.160394 2.760436 2.221624 35 H 7.487828 6.976952 6.342146 5.359615 3.797978 36 H 5.964517 4.904574 2.758843 2.181698 2.211476 37 H 9.279818 9.333729 7.032226 5.737960 5.863563 38 H 11.218090 10.984322 8.576783 7.390347 7.387649 39 H 13.432853 13.002709 10.603231 9.479049 9.310652 40 H 12.389242 11.395555 9.305746 8.417702 7.852795 41 H 9.921517 9.004409 6.888197 5.944423 5.410483 42 H 4.144099 2.666176 1.086697 2.175199 2.895935 43 H 3.901874 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038868 3.620604 2.644912 22 C 3.104058 4.127102 4.621809 4.560528 3.864022 23 C 4.749553 5.578022 6.285455 6.595024 6.128449 24 C 4.827619 5.531190 5.927163 6.117628 5.736733 25 C 6.067540 6.585327 6.785142 7.002177 6.782386 26 C 7.181468 7.699319 8.009326 8.322441 8.108986 27 C 8.371913 8.778150 8.951699 9.268418 9.156051 28 C 8.607274 8.896229 8.841053 9.080264 9.073090 29 C 7.711396 7.960727 7.756694 7.893838 7.915859 30 C 6.402109 6.755993 6.652862 6.765514 6.684015 31 C 9.965112 10.178153 10.037183 10.281034 10.346884 32 H 5.610224 6.297495 7.014747 6.626643 5.763086 33 H 5.521727 6.145552 6.050685 4.955835 3.930073 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351435 3.677937 2.713044 37 H 5.576283 6.349185 7.144592 7.560268 7.137608 38 H 7.277467 7.885957 8.378663 8.743461 8.450260 39 H 9.256141 9.672100 9.917066 10.284011 10.163953 40 H 8.173674 8.321144 7.930498 7.993045 8.107850 41 H 5.810683 6.126949 5.869578 5.857334 5.793985 42 H 4.299660 5.241497 5.259016 4.250278 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467981 10.897947 33 H 5.015765 6.466241 8.799936 8.613843 9.790041 34 H 2.970567 3.095087 4.331096 4.712684 6.045196 35 H 4.853008 5.237630 6.648639 6.199331 6.863541 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759199 4.155281 6.490846 6.216832 7.364727 43 H 3.071434 4.103664 6.084771 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624966 12.745115 11.370419 33 H 11.060655 12.184834 12.180481 11.044723 9.796936 34 H 7.015326 8.278851 8.687523 7.934723 6.606619 35 H 8.041256 8.861539 8.658073 7.583709 6.612716 36 H 6.244977 7.312058 7.310666 6.236729 4.949912 37 H 2.926045 4.256371 5.285694 5.303287 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609167 9.727365 9.769079 8.696816 7.431325 43 H 8.483108 9.704577 9.980987 9.093744 7.780760 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076723 5.522971 6.069699 0.000000 35 H 9.764693 8.052955 7.048914 4.189956 0.000000 36 H 8.628130 6.888609 4.887034 3.979840 5.095562 37 H 6.626177 9.743992 9.777935 5.031107 7.448040 38 H 4.584320 11.783614 11.265978 6.951115 8.482757 39 H 2.673876 14.058050 13.157534 9.082797 9.814546 40 H 2.675496 13.214893 11.231993 8.519254 7.681317 41 H 4.599064 10.739684 8.923921 6.167843 5.861539 42 H 11.075951 5.193386 2.573586 4.777061 6.232661 43 H 11.342325 4.808169 3.534771 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283904 0.000000 39 H 8.303462 4.712074 2.456257 0.000000 40 H 6.566180 6.320942 4.954723 4.299458 0.000000 41 H 4.166704 4.772110 4.293533 4.954555 2.478841 42 H 2.497736 7.499050 8.825660 10.684828 8.972521 43 H 3.210382 6.966715 8.492557 10.558860 9.547259 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910593268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569641442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001231 -0.000000228 0.000000101 2 9 -0.000000297 -0.000001798 -0.000000001 3 9 -0.000001099 0.000000801 -0.000000023 4 8 0.000000947 0.000000437 0.000000055 5 1 0.000001082 0.000000487 0.000000033 6 7 -0.000000015 0.000001450 -0.000000094 7 7 0.000000813 0.000001066 0.000000057 8 7 0.000000291 0.000001280 -0.000000062 9 7 0.000000004 0.000000014 -0.000000013 10 7 -0.000000852 -0.000001120 -0.000000078 11 6 0.000000544 0.000001068 0.000000025 12 6 -0.000000203 0.000001551 0.000000095 13 6 0.000000169 0.000001363 -0.000000029 14 6 0.000000391 0.000000766 0.000000036 15 6 -0.000000325 0.000000033 -0.000000095 16 6 0.000000046 -0.000000667 0.000000070 17 6 -0.000000431 -0.000001015 -0.000000007 18 6 -0.000001183 -0.000001118 -0.000000084 19 6 -0.000001408 -0.000000261 -0.000000098 20 6 -0.000000960 0.000000123 -0.000000019 21 6 0.000000033 0.000000427 0.000000016 22 6 0.000000377 0.000000084 -0.000000012 23 6 0.000001101 -0.000000540 0.000000088 24 6 0.000000467 -0.000000361 0.000000039 25 6 0.000000190 -0.000000528 0.000000045 26 6 0.000000671 -0.000000770 0.000000045 27 6 0.000000406 -0.000001006 0.000000020 28 6 -0.000000346 -0.000000837 -0.000000055 29 6 -0.000000817 -0.000000529 -0.000000116 30 6 -0.000000543 -0.000000420 -0.000000048 31 6 -0.000000665 -0.000000915 0.000000138 32 1 0.000000944 0.000000896 0.000000025 33 1 -0.000000662 0.000001831 -0.000000089 34 1 0.000000537 -0.000000731 0.000000069 35 1 -0.000001512 -0.000001402 -0.000000103 36 1 -0.000000391 0.000000792 -0.000000054 37 1 0.000001519 -0.000000812 0.000000105 38 1 0.000001213 -0.000000837 0.000000108 39 1 0.000000724 -0.000001125 0.000000097 40 1 -0.000001378 -0.000000475 -0.000000083 41 1 -0.000000885 -0.000000217 -0.000000059 42 1 -0.000000312 0.000001539 -0.000000051 43 1 0.000000583 0.000001704 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000078 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 93 DE= -3.64D-12 DEPred=-3.02D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00288 0.00404 0.00960 0.00984 Eigenvalues --- 0.01243 0.01459 0.01548 0.01722 0.01824 Eigenvalues --- 0.01887 0.01924 0.01966 0.02047 0.02102 Eigenvalues --- 0.02130 0.02156 0.02162 0.02199 0.02207 Eigenvalues --- 0.02215 0.02234 0.02267 0.02335 0.02372 Eigenvalues --- 0.02493 0.02527 0.02580 0.02650 0.03020 Eigenvalues --- 0.03395 0.03636 0.04895 0.05055 0.05527 Eigenvalues --- 0.05817 0.05836 0.06377 0.06859 0.07375 Eigenvalues --- 0.08105 0.08582 0.09231 0.10282 0.11783 Eigenvalues --- 0.13102 0.15041 0.15782 0.15870 0.15950 Eigenvalues --- 0.15996 0.16006 0.16011 0.16057 0.16225 Eigenvalues --- 0.16493 0.17421 0.18595 0.20913 0.21348 Eigenvalues --- 0.22019 0.22565 0.22892 0.23270 0.23854 Eigenvalues --- 0.23924 0.24501 0.24694 0.24929 0.25026 Eigenvalues --- 0.25115 0.25529 0.25984 0.26861 0.27926 Eigenvalues --- 0.29364 0.30137 0.30839 0.31029 0.33033 Eigenvalues --- 0.33321 0.33857 0.34335 0.34905 0.34974 Eigenvalues --- 0.35193 0.35204 0.35306 0.35410 0.35414 Eigenvalues --- 0.35459 0.35625 0.35693 0.35802 0.35889 Eigenvalues --- 0.36075 0.36741 0.36997 0.40269 0.42240 Eigenvalues --- 0.42560 0.43408 0.44253 0.45873 0.46475 Eigenvalues --- 0.46651 0.47635 0.48233 0.49115 0.50156 Eigenvalues --- 0.50510 0.51815 0.52516 0.52906 0.53885 Eigenvalues --- 0.54655 0.56576 0.57960 0.58508 0.61576 Eigenvalues --- 0.64360 0.67756 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.51473342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51005 0.48995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 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-0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.347672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678171 5.265784 7.283563 2 9 0 -1.111015 8.030004 3.892774 3 9 0 3.897587 9.709773 3.962301 4 8 0 3.114817 5.645535 4.846764 5 1 0 3.305225 5.419892 3.914584 6 7 0 5.271696 7.433082 0.934578 7 7 0 4.407526 6.016289 2.458074 8 7 0 4.979575 7.079153 3.073178 9 7 0 2.051279 7.512393 8.467069 10 7 0 -0.486774 9.388460 15.400586 11 6 0 4.606372 6.279132 1.178538 12 6 0 5.483540 7.910204 2.148496 13 6 0 4.950065 7.183756 4.521715 14 6 0 3.545544 6.938747 5.042109 15 6 0 2.435116 8.036278 4.933708 16 6 0 1.072689 7.564832 4.587324 17 6 0 0.123245 8.443639 4.216091 18 6 0 0.363702 9.863861 4.398344 19 6 0 1.651383 10.255468 4.347539 20 6 0 2.672409 9.404200 4.442841 21 6 0 3.087075 7.561462 6.294308 22 6 0 2.307753 6.889519 7.353867 23 6 0 1.028134 5.482502 8.855838 24 6 0 1.325790 6.727928 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400854 6.469994 11.652984 27 6 0 0.030705 7.006956 12.875393 28 6 0 0.199843 8.375817 13.111741 29 6 0 0.742304 9.196082 12.116966 30 6 0 1.107096 8.648735 10.896918 31 6 0 -0.179922 8.936377 14.377798 32 1 0 4.258744 5.613535 0.402107 33 1 0 5.981536 8.834236 2.400721 34 1 0 0.846883 6.508619 4.651953 35 1 0 -0.458167 10.489144 4.741356 36 1 0 3.722789 8.338676 6.706017 37 1 0 0.461492 4.693816 9.328493 38 1 0 0.278798 5.404576 11.491286 39 1 0 -0.383050 6.371472 13.650052 40 1 0 0.873974 10.256037 12.302689 41 1 0 1.528079 9.277145 10.121274 42 1 0 5.324958 8.165703 4.797660 43 1 0 5.599273 6.415117 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975418 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129945 4.330848 0.977819 0.000000 6 N 7.610533 7.060187 4.029715 4.811720 4.098827 7 N 5.594460 6.047124 4.020517 2.741240 1.921505 8 N 5.649329 6.218613 2.980168 2.945877 2.502911 9 N 2.566544 5.584998 5.341373 4.209855 5.164887 10 N 9.357857 11.604517 12.253987 11.762826 12.730161 11 C 6.846354 6.566669 4.474484 4.010245 3.149163 12 C 6.916842 6.822391 3.007255 4.245023 3.750437 13 C 4.691664 6.152105 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487007 2.939589 16 C 3.594709 2.338236 3.601593 2.814480 3.168212 17 C 4.682514 1.341278 3.989130 4.144471 4.399881 18 C 5.585215 2.406953 3.564017 5.056084 5.351210 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859100 3.272678 2.401443 3.208893 22 C 1.742937 4.996784 4.688723 2.912801 3.870842 23 C 1.715099 5.974758 7.074622 4.522555 5.441053 24 C 2.543793 6.103479 6.661278 4.951509 5.917028 25 C 3.990563 7.097468 7.702966 6.407599 7.375250 26 C 4.708875 8.058551 9.048199 7.373599 8.331921 27 C 6.083945 9.112497 10.084701 8.707703 9.671471 28 C 6.769447 9.318116 9.958162 9.179398 10.147343 29 C 6.299593 8.510692 8.758895 8.431550 9.386546 30 C 4.982652 7.372984 7.549937 7.046596 8.000637 31 C 8.200849 10.565234 11.211904 10.607806 11.575437 32 H 7.357631 6.845319 5.439171 4.589616 3.644749 33 H 7.422597 7.292276 2.747351 4.936499 4.594798 34 H 3.026723 2.593131 4.475466 2.434418 2.787917 35 H 6.189528 2.682103 4.492988 6.019791 6.367417 36 H 3.735865 5.601364 3.072204 3.328582 4.060265 37 H 2.447283 6.568864 8.109414 5.294507 6.158280 38 H 4.436490 8.158544 9.397658 7.228467 8.158793 39 H 6.782577 9.923968 11.104982 9.500522 10.454100 40 H 7.123270 8.923120 8.888347 9.048144 9.982964 41 H 4.915907 6.878546 6.613220 6.597483 7.520614 42 H 5.280937 6.500691 2.262602 3.352369 3.521168 43 H 4.705718 6.982302 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692318 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609852 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482831 2.875965 2.439846 3.780509 11.382387 15 C 4.939947 3.754933 3.294228 3.592552 10.950861 16 C 5.567008 4.248862 4.218091 4.001601 11.076288 17 C 6.188385 5.228548 5.172235 4.759764 11.240895 18 C 6.480338 5.909397 5.551302 4.993179 11.045299 19 C 5.720213 5.397874 4.773871 4.965371 11.291291 20 C 4.790565 4.292770 3.550330 4.489893 11.404071 21 C 5.789279 4.341410 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183478 2.306171 7.770789 24 C 9.307866 7.569489 7.258465 1.376669 6.866863 25 C 10.636322 8.983057 8.586948 2.458409 5.391225 26 C 11.812573 10.040201 9.744170 3.736382 4.832167 27 C 13.047323 11.342774 10.980891 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074080 2.595322 29 C 12.193005 10.809215 10.209112 4.227289 3.511381 30 C 10.865999 9.435926 8.869645 2.843752 4.834318 31 C 14.584245 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177897 33 H 2.148646 3.228254 2.129892 7.348113 14.530749 34 H 5.852562 4.211136 4.460626 4.124712 11.207374 35 H 7.527444 6.992480 6.631735 5.388814 10.715946 36 H 6.043899 4.889515 4.045174 2.564760 9.716892 37 H 10.054823 8.032607 8.076626 3.348709 7.733641 38 H 11.852762 9.950855 9.786014 4.090290 5.633831 39 H 13.956591 12.179332 11.879766 5.838747 3.489605 40 H 12.511714 11.286182 10.589260 4.860618 3.493034 41 H 10.090125 8.811869 8.149826 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152917 43 H 4.154911 2.790450 2.084614 5.115218 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680087 4.131125 2.687285 1.565048 0.000000 16 C 5.075408 5.052007 3.896610 2.591105 1.482717 17 C 5.831830 5.769945 4.997890 3.828725 2.454723 18 C 6.420100 5.923794 5.313465 4.369765 2.813793 19 C 5.880967 5.002148 4.510771 3.882127 2.425414 20 C 4.915479 3.924093 3.181872 2.683271 1.472572 21 C 5.488509 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507605 8.410281 6.087728 4.796096 4.887175 24 C 8.803028 8.386423 6.042510 4.837522 4.723847 25 C 10.203483 9.658060 7.322804 6.191119 5.953959 26 C 11.288792 10.873969 8.488803 7.335699 7.193062 27 C 12.581052 12.067128 9.696148 8.585982 8.361283 28 C 12.892436 12.178957 9.888082 8.853127 8.484807 29 C 11.961974 11.113199 8.913055 7.937716 7.470606 30 C 10.597493 9.809872 7.586685 6.568781 6.139920 31 C 14.289507 13.516052 11.248592 10.248157 9.840703 32 H 1.080144 3.134436 4.462588 4.877957 5.452588 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123576 5.452552 4.160393 2.760435 2.221624 35 H 7.487818 6.976943 6.342146 5.359615 3.797978 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032226 5.737960 5.863564 38 H 11.218089 10.984318 8.576779 7.390345 7.387652 39 H 13.432852 13.002706 10.603228 9.479047 9.310654 40 H 12.389241 11.395555 9.305750 8.417703 7.852794 41 H 9.921516 9.004409 6.888202 5.944425 5.410481 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038871 3.620606 2.644912 22 C 3.104060 4.127106 4.621814 4.560531 3.864022 23 C 4.749557 5.578029 6.285462 6.595029 6.128449 24 C 4.827623 5.531197 5.927171 6.117632 5.736734 25 C 6.067544 6.585336 6.785152 7.002183 6.782386 26 C 7.181475 7.699333 8.009339 8.322449 8.108988 27 C 8.371920 8.778163 8.951712 9.268426 9.156053 28 C 8.607278 8.896238 8.841063 9.080269 9.073090 29 C 7.711397 7.960731 7.756700 7.893841 7.915858 30 C 6.402110 6.755996 6.652866 6.765516 6.684014 31 C 9.965116 10.178162 10.037193 10.281039 10.346884 32 H 5.610219 6.297485 7.014738 6.626637 5.763084 33 H 5.521721 6.145544 6.050676 4.955827 3.930068 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378066 4.351437 3.677938 2.713043 37 H 5.576287 6.349192 7.144600 7.560273 7.137609 38 H 7.277476 7.885973 8.378679 8.743470 8.450263 39 H 9.256150 9.672116 9.917082 10.284021 10.163955 40 H 8.173672 8.321145 7.930501 7.993045 8.107848 41 H 5.810679 6.126947 5.869577 5.857332 5.793982 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897946 33 H 5.015763 6.466240 8.799935 8.613841 9.790039 34 H 2.970567 3.095088 4.331099 4.712687 6.045198 35 H 4.853012 5.237637 6.648648 6.199342 6.863554 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216832 7.364727 43 H 3.071435 4.103664 6.084771 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243897 13.624965 12.745114 11.370418 33 H 11.060652 12.184831 12.180479 11.044723 9.796935 34 H 7.015332 8.278856 8.687526 7.934723 6.606618 35 H 8.041274 8.861557 8.658087 7.583718 6.612723 36 H 6.244975 7.312056 7.310665 6.236731 4.949913 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727363 9.769079 8.696818 7.431328 43 H 8.483104 9.704574 9.980987 9.093748 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076726 5.522967 6.069695 0.000000 35 H 9.764708 8.052944 7.048905 4.189956 0.000000 36 H 8.628130 6.888608 4.887033 3.979839 5.095567 37 H 6.626177 9.743992 9.777934 5.031110 7.448049 38 H 4.584320 11.783613 11.265974 6.951124 8.482778 39 H 2.673876 14.058050 13.157530 9.082804 9.814568 40 H 2.675496 13.214891 11.231993 8.519251 7.681321 41 H 4.599063 10.739683 8.923922 6.167839 5.861539 42 H 11.075951 5.193386 2.573586 4.777061 6.232663 43 H 11.342325 4.808169 3.534773 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283907 0.000000 39 H 8.303459 4.712075 2.456257 0.000000 40 H 6.566183 6.320940 4.954723 4.299458 0.000000 41 H 4.166708 4.772108 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825655 10.684824 8.972526 43 H 3.210384 6.966715 8.492550 10.558855 9.547265 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909944467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568992636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1173 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2669 608. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001209 -0.000000239 0.000000067 2 9 -0.000000274 -0.000001782 0.000000026 3 9 -0.000001176 0.000000787 -0.000000101 4 8 0.000000985 0.000000397 0.000000023 5 1 0.000001080 0.000000494 0.000000076 6 7 0.000000067 0.000001424 -0.000000037 7 7 0.000000747 0.000001062 0.000000049 8 7 0.000000229 0.000001339 -0.000000026 9 7 0.000000021 -0.000000006 -0.000000008 10 7 -0.000000857 -0.000001100 -0.000000026 11 6 0.000000624 0.000001075 0.000000040 12 6 -0.000000230 0.000001538 -0.000000004 13 6 0.000000199 0.000001361 -0.000000036 14 6 0.000000306 0.000000693 -0.000000005 15 6 -0.000000226 0.000000087 -0.000000043 16 6 -0.000000032 -0.000000613 -0.000000014 17 6 -0.000000471 -0.000001195 0.000000026 18 6 -0.000001192 -0.000000985 -0.000000054 19 6 -0.000001295 -0.000000327 -0.000000077 20 6 -0.000000941 0.000000207 -0.000000073 21 6 -0.000000000 0.000000443 0.000000033 22 6 0.000000385 0.000000073 0.000000026 23 6 0.000001130 -0.000000498 0.000000067 24 6 0.000000455 -0.000000367 0.000000043 25 6 0.000000197 -0.000000504 0.000000014 26 6 0.000000599 -0.000000748 0.000000030 27 6 0.000000317 -0.000000862 0.000000038 28 6 -0.000000353 -0.000000835 -0.000000001 29 6 -0.000000761 -0.000000595 0.000000011 30 6 -0.000000485 -0.000000460 -0.000000023 31 6 -0.000000622 -0.000001000 -0.000000046 32 1 0.000000954 0.000000875 0.000000024 33 1 -0.000000680 0.000001826 -0.000000070 34 1 0.000000537 -0.000000762 0.000000041 35 1 -0.000001538 -0.000001402 -0.000000034 36 1 -0.000000382 0.000000810 -0.000000034 37 1 0.000001508 -0.000000806 0.000000105 38 1 0.000001137 -0.000000838 0.000000066 39 1 0.000000653 -0.000001099 0.000000044 40 1 -0.000001295 -0.000000506 -0.000000058 41 1 -0.000000803 -0.000000234 -0.000000042 42 1 -0.000000319 0.000001569 -0.000000044 43 1 0.000000593 0.000001706 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 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 0.000000228 RMS 0.000000045 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 94 DE= -3.37D-11 DEPred=-1.35D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00233 0.00382 0.00907 0.01018 Eigenvalues --- 0.01269 0.01409 0.01547 0.01701 0.01822 Eigenvalues --- 0.01887 0.01928 0.01968 0.02051 0.02102 Eigenvalues --- 0.02133 0.02156 0.02163 0.02200 0.02206 Eigenvalues --- 0.02217 0.02228 0.02268 0.02339 0.02373 Eigenvalues --- 0.02486 0.02527 0.02575 0.02642 0.03037 Eigenvalues --- 0.03395 0.03612 0.04620 0.05142 0.05465 Eigenvalues --- 0.05783 0.05851 0.06375 0.06802 0.07385 Eigenvalues --- 0.08064 0.08630 0.09241 0.10445 0.12062 Eigenvalues --- 0.13000 0.15221 0.15816 0.15858 0.15940 Eigenvalues --- 0.15996 0.16006 0.16014 0.16056 0.16229 Eigenvalues --- 0.16518 0.17576 0.18596 0.20957 0.21262 Eigenvalues --- 0.22015 0.22588 0.22897 0.23470 0.23883 Eigenvalues --- 0.23954 0.24455 0.24745 0.24924 0.25016 Eigenvalues --- 0.25042 0.25476 0.25988 0.27013 0.28039 Eigenvalues --- 0.29689 0.30127 0.30947 0.31249 0.33054 Eigenvalues --- 0.33250 0.33690 0.34376 0.34879 0.34985 Eigenvalues --- 0.35178 0.35263 0.35315 0.35408 0.35413 Eigenvalues --- 0.35457 0.35628 0.35664 0.35811 0.35934 Eigenvalues --- 0.36072 0.36626 0.36909 0.40267 0.42188 Eigenvalues --- 0.42562 0.43572 0.44294 0.45878 0.46516 Eigenvalues --- 0.46642 0.47676 0.48243 0.49327 0.49927 Eigenvalues --- 0.50662 0.51809 0.52510 0.52917 0.53929 Eigenvalues --- 0.54535 0.56548 0.57987 0.58349 0.61652 Eigenvalues --- 0.64313 0.68053 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.35346614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02714402D-03 Skip linear search -- no minimum in search direction. 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 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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-0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.037655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678190 5.265780 7.283564 2 9 0 -1.111033 8.029993 3.892829 3 9 0 3.897560 9.709771 3.962260 4 8 0 3.114829 5.645534 4.846761 5 1 0 3.305236 5.419891 3.914582 6 7 0 5.271707 7.433076 0.934569 7 7 0 4.407530 6.016293 2.458070 8 7 0 4.979578 7.079159 3.073170 9 7 0 2.051288 7.512392 8.467067 10 7 0 -0.486793 9.388470 15.400570 11 6 0 4.606381 6.279128 1.178534 12 6 0 5.483546 7.910205 2.148486 13 6 0 4.950066 7.183768 4.521707 14 6 0 3.545548 6.938749 5.042103 15 6 0 2.435116 8.036274 4.933706 16 6 0 1.072685 7.564823 4.587338 17 6 0 0.123231 8.443629 4.216129 18 6 0 0.363687 9.863853 4.398389 19 6 0 1.651366 10.255461 4.347561 20 6 0 2.672396 9.404196 4.442836 21 6 0 3.087082 7.561463 6.294304 22 6 0 2.307766 6.889517 7.353866 23 6 0 1.028149 5.482499 8.855838 24 6 0 1.325799 6.727926 9.335108 25 6 0 0.937910 7.282067 10.646772 26 6 0 0.400817 6.470004 11.652965 27 6 0 0.030662 7.006968 12.875371 28 6 0 0.199835 8.375823 13.111731 29 6 0 0.742337 9.196079 12.116971 30 6 0 1.107134 8.648729 10.896926 31 6 0 -0.179936 8.936385 14.377785 32 1 0 4.258755 5.613527 0.402105 33 1 0 5.981542 8.834238 2.400709 34 1 0 0.846886 6.508609 4.651960 35 1 0 -0.458177 10.489130 4.741422 36 1 0 3.722794 8.338679 6.706012 37 1 0 0.461511 4.693810 9.328493 38 1 0 0.278731 5.404591 11.491258 39 1 0 -0.383126 6.371491 13.650018 40 1 0 0.874034 10.256028 12.302703 41 1 0 1.528147 9.277132 10.121292 42 1 0 5.324950 8.165720 4.797647 43 1 0 5.599283 6.415138 4.949511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188230 0.000000 3 F 5.975426 5.283226 0.000000 4 O 2.854147 4.945053 4.232379 0.000000 5 H 3.744472 5.129965 4.330842 0.977818 0.000000 6 N 7.610537 7.060240 4.029706 4.811723 4.098829 7 N 5.594458 6.047153 4.020502 2.741238 1.921503 8 N 5.649330 6.218639 2.980161 2.945878 2.502912 9 N 2.566544 5.584965 5.341393 4.209856 5.164888 10 N 9.357858 11.604449 12.254009 11.762829 12.730163 11 C 6.846355 6.566716 4.474468 4.010245 3.149163 12 C 6.916845 6.822431 3.007253 4.245026 3.750439 13 C 4.691664 6.152114 2.793106 2.416592 2.487032 14 C 3.363035 4.918881 2.994751 1.376983 1.906826 15 C 3.710850 3.695759 2.425498 2.487007 2.939589 16 C 3.594701 2.338236 3.601589 2.814485 3.168221 17 C 4.682498 1.341278 3.989125 4.144478 4.399896 18 C 5.585198 2.406954 3.564016 5.056089 5.351222 19 C 5.789452 3.576358 2.343421 4.862340 5.128888 20 C 5.117096 4.062669 1.351057 3.806106 4.068689 21 C 2.869455 4.859092 3.272695 2.401444 3.208894 22 C 1.742937 4.996764 4.688738 2.912802 3.870843 23 C 1.715099 5.974720 7.074634 4.522555 5.441053 24 C 2.543793 6.103436 6.661295 4.951511 5.917029 25 C 3.990563 7.097415 7.702985 6.407600 7.375251 26 C 4.708875 8.058472 9.048218 7.373603 8.331924 27 C 6.083945 9.112415 10.084721 8.707707 9.671473 28 C 6.769448 9.318054 9.958183 9.179400 10.147345 29 C 6.299595 8.510655 8.758917 8.431550 9.386546 30 C 4.982653 7.372955 7.549958 7.046596 8.000636 31 C 8.200850 10.565169 11.211925 10.607808 11.575439 32 H 7.357631 6.845371 5.439153 4.589615 3.644748 33 H 7.422601 7.292315 2.747359 4.936502 4.594801 34 H 3.026720 2.593132 4.475459 2.434423 2.787924 35 H 6.189503 2.682105 4.492988 6.019792 6.367428 36 H 3.735864 5.601354 3.072232 3.328583 4.060266 37 H 2.447283 6.568825 8.109424 5.294506 6.158279 38 H 4.436490 8.158450 9.397676 7.228475 8.158798 39 H 6.782577 9.923871 11.105000 9.500528 10.454103 40 H 7.123272 8.923099 8.888368 9.048143 9.982963 41 H 4.915909 6.878545 6.613242 6.597480 7.520612 42 H 5.280937 6.500692 2.262611 3.352370 3.521168 43 H 4.705719 6.982312 3.837334 2.602952 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192430 6.625574 6.152779 0.000000 10 N 15.692325 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821263 15.423189 12 C 1.321408 2.200126 1.341515 7.201605 14.609859 13 C 3.610147 2.432271 1.452609 4.906809 12.360009 14 C 4.482836 2.875963 2.439847 3.780510 11.382388 15 C 4.939959 3.754932 3.294230 3.592550 10.950855 16 C 5.567034 4.248873 4.218102 4.001588 11.076265 17 C 6.188429 5.228571 5.172256 4.759735 11.240845 18 C 6.480385 5.909418 5.551322 4.993146 11.045239 19 C 5.720248 5.397885 4.773883 4.965349 11.291254 20 C 4.790581 4.292770 3.550333 4.489892 11.404064 21 C 5.789286 4.341408 3.766944 2.407524 9.951614 22 C 7.091387 5.398180 5.049644 1.301142 8.877149 23 C 9.195598 7.255107 7.183478 2.306171 7.770791 24 C 9.307872 7.569488 7.258466 1.376669 6.866863 25 C 10.636329 8.983056 8.586949 2.458409 5.391225 26 C 11.812582 10.040204 9.744178 3.736386 4.832167 27 C 13.047332 11.342777 10.980898 4.875606 3.509408 28 C 13.224822 11.694981 11.193747 5.074081 2.595322 29 C 12.193010 10.809211 10.209108 4.227287 3.511381 30 C 10.866003 9.435922 8.869641 2.843748 4.834318 31 C 14.584252 13.101580 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177899 33 H 2.148647 3.228253 2.129891 7.348120 14.530758 34 H 5.852579 4.211142 4.460633 4.124707 11.207360 35 H 7.527494 6.992502 6.631753 5.388767 10.715863 36 H 6.043906 4.889514 4.045174 2.564761 9.716894 37 H 10.054826 8.032605 8.076626 3.348709 7.733643 38 H 11.852774 9.950862 9.786028 4.090296 5.633830 39 H 13.956602 12.179337 11.879777 5.838751 3.489605 40 H 12.511717 11.286175 10.589252 4.860614 3.493034 41 H 10.090127 8.811861 8.149815 2.474761 5.651828 42 H 3.932299 3.306859 2.067297 4.960679 12.152919 43 H 4.154908 2.790454 2.084614 5.115216 12.454142 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615603 1.517734 0.000000 15 C 4.680093 4.131135 2.687282 1.565046 0.000000 16 C 5.075428 5.052028 3.896614 2.591106 1.482719 17 C 5.831868 5.769980 4.997896 3.828727 2.454723 18 C 6.420138 5.923830 5.313468 4.369764 2.813793 19 C 5.880992 5.002176 4.510771 3.882125 2.425412 20 C 4.915487 3.924107 3.181871 2.683271 1.472572 21 C 5.488512 4.801299 2.599128 1.471724 1.581687 22 C 6.617472 6.182505 3.884515 2.622742 2.681127 23 C 8.507606 8.410285 6.087728 4.796096 4.887171 24 C 8.803031 8.386429 6.042511 4.837523 4.723844 25 C 10.203485 9.658066 7.322806 6.191119 5.953955 26 C 11.288796 10.873980 8.488814 7.335704 7.193053 27 C 12.581056 12.067140 9.696159 8.585987 8.361275 28 C 12.892439 12.178964 9.888084 8.853128 8.484802 29 C 11.961975 11.113201 8.913048 7.937713 7.470605 30 C 10.597494 9.809873 7.586676 6.568778 6.139921 31 C 14.289510 13.516059 11.248594 10.248158 9.840697 32 H 1.080144 3.134436 4.462588 4.877957 5.452594 33 H 3.148550 1.079562 2.878651 4.062500 4.430571 34 H 5.123588 5.452566 4.160396 2.760437 2.221625 35 H 7.487860 6.976980 6.342144 5.359611 3.797976 36 H 5.964519 4.904578 2.758841 2.181699 2.211477 37 H 9.279818 9.333731 7.032227 5.737959 5.863560 38 H 11.218095 10.984334 8.576799 7.390354 7.387641 39 H 13.432856 13.002720 10.603244 9.479054 9.310643 40 H 12.389241 11.395553 9.305736 8.417698 7.852796 41 H 9.921516 9.004406 6.888183 5.944418 5.410487 42 H 4.144099 2.666177 1.086697 2.175198 2.895930 43 H 3.901874 3.177163 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733556 2.354443 1.332754 0.000000 21 C 2.640368 3.725781 4.038858 3.620596 2.644913 22 C 3.104052 4.127088 4.621792 4.560516 3.864022 23 C 4.749542 5.577999 6.285430 6.595008 6.128446 24 C 4.827607 5.531163 5.927132 6.117608 5.736730 25 C 6.067525 6.585294 6.785105 7.002154 6.782382 26 C 7.181443 7.699272 8.009274 8.322409 8.108978 27 C 8.371888 8.778101 8.951644 9.268384 9.156043 28 C 8.607257 8.896191 8.841008 9.080235 9.073084 29 C 7.711388 7.960703 7.756663 7.893818 7.915857 30 C 6.402104 6.755974 6.652836 6.765498 6.684015 31 C 9.965094 10.178113 10.037135 10.281003 10.346877 32 H 5.610239 6.297525 7.014779 6.626663 5.763091 33 H 5.521742 6.145578 6.050713 4.955858 3.930086 34 H 1.082012 2.111381 3.399329 3.844314 3.429380 35 H 3.304369 2.190444 1.088166 2.158680 3.326669 36 H 3.480045 4.378057 4.351423 3.677929 2.713048 37 H 5.576272 6.349161 7.144567 7.560251 7.137605 38 H 7.277437 7.885902 8.378606 8.743425 8.450251 39 H 9.256111 9.672043 9.917004 10.283973 10.163942 40 H 8.173672 8.321129 7.930476 7.993031 8.107850 41 H 5.810688 6.126947 5.869569 5.857328 5.793990 42 H 4.299659 5.241496 5.259011 4.250273 2.948857 43 H 4.684339 5.885556 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973778 4.413121 3.780041 2.421866 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518874 4.950491 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707287 4.231643 32 H 6.315480 7.332223 9.050944 9.467982 10.897947 33 H 5.015769 6.466246 8.799940 8.613849 9.790047 34 H 2.970568 3.095086 4.331091 4.712679 6.045188 35 H 4.852993 5.237606 6.648605 6.199289 6.863488 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741011 2.737983 2.161618 39 H 8.219787 6.866643 5.076039 4.654666 3.404963 40 H 6.946878 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031205 2.675346 2.145878 42 H 2.759196 4.155279 6.490846 6.216833 7.364728 43 H 3.071430 4.103662 6.084773 6.131391 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924727 13.243898 13.624967 12.745116 11.370420 33 H 11.060667 12.184845 12.180488 11.044725 9.796937 34 H 7.015308 8.278833 8.687514 7.934722 6.606621 35 H 8.041186 8.861464 8.658009 7.583663 6.612677 36 H 6.244984 7.312065 7.310667 6.236725 4.949906 37 H 2.926041 4.256369 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727374 9.769080 8.696809 7.431317 43 H 8.483122 9.704589 9.980990 9.093736 7.780750 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076713 5.522979 6.069710 0.000000 35 H 9.764626 8.052990 7.048942 4.189957 0.000000 36 H 8.628132 6.888611 4.887040 3.979841 5.095545 37 H 6.626179 9.743991 9.777939 5.031101 7.448005 38 H 4.584320 11.783615 11.265994 6.951090 8.482680 39 H 2.673876 14.058050 13.157548 9.082774 9.814462 40 H 2.675496 13.214893 11.231991 8.519258 7.681282 41 H 4.599064 10.739685 8.923917 6.167855 5.861521 42 H 11.075953 5.193386 2.573586 4.777060 6.232653 43 H 11.342328 4.808170 3.534765 4.762620 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283893 0.000000 39 H 8.303471 4.712069 2.456256 0.000000 40 H 6.566172 6.320947 4.954723 4.299458 0.000000 41 H 4.166691 4.772115 4.293532 4.954555 2.478841 42 H 2.497734 7.499051 8.825678 10.684842 8.972508 43 H 3.210376 6.966717 8.492581 10.558879 9.547243 41 42 43 41 H 0.000000 42 H 6.632657 0.000000 43 H 7.177219 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914016842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573064978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000034 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2084 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001273 0.000000005 0.000000063 2 9 -0.000000442 -0.000001836 -0.000000069 3 9 -0.000001306 0.000000741 0.000000114 4 8 0.000000788 0.000000367 0.000000479 5 1 0.000001134 0.000000498 -0.000000280 6 7 -0.000000117 0.000001398 0.000000056 7 7 0.000000924 0.000001027 0.000000137 8 7 0.000000150 0.000001258 -0.000000282 9 7 0.000000045 -0.000000110 -0.000000122 10 7 -0.000000815 -0.000001178 -0.000000170 11 6 0.000000602 0.000001150 -0.000000063 12 6 -0.000000111 0.000001555 0.000000202 13 6 0.000000167 0.000001316 -0.000000054 14 6 0.000000719 0.000001037 -0.000000097 15 6 -0.000000879 -0.000000094 -0.000000114 16 6 0.000000182 -0.000000693 0.000000072 17 6 -0.000000213 -0.000000883 0.000000071 18 6 -0.000001577 -0.000001563 -0.000000142 19 6 -0.000001171 -0.000000011 -0.000000160 20 6 -0.000000427 0.000000147 -0.000000038 21 6 -0.000000096 0.000000290 0.000000287 22 6 0.000000322 0.000000071 -0.000000139 23 6 0.000001047 -0.000000484 0.000000167 24 6 0.000000430 -0.000000373 0.000000090 25 6 0.000000192 -0.000000541 0.000000046 26 6 0.000000606 -0.000000679 0.000000075 27 6 0.000000454 -0.000001119 -0.000000100 28 6 -0.000000323 -0.000000862 -0.000000157 29 6 -0.000000793 -0.000000575 -0.000000207 30 6 -0.000000508 -0.000000402 -0.000000020 31 6 -0.000000704 -0.000000786 0.000000372 32 1 0.000000979 0.000000894 0.000000003 33 1 -0.000000693 0.000001809 -0.000000178 34 1 0.000000546 -0.000000646 0.000000094 35 1 -0.000001536 -0.000001281 -0.000000057 36 1 -0.000000313 0.000000818 -0.000000123 37 1 0.000001525 -0.000000875 0.000000111 38 1 0.000001205 -0.000000877 0.000000128 39 1 0.000000734 -0.000001154 0.000000136 40 1 -0.000001370 -0.000000418 -0.000000075 41 1 -0.000000908 -0.000000193 -0.000000046 42 1 -0.000000298 0.000001556 -0.000000066 43 1 0.000000576 0.000001696 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000100 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 95 DE= 3.91D-11 DEPred=-2.04D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00283 0.00394 0.00966 0.01011 Eigenvalues --- 0.01249 0.01377 0.01547 0.01721 0.01822 Eigenvalues --- 0.01888 0.01921 0.01965 0.02052 0.02102 Eigenvalues --- 0.02131 0.02156 0.02162 0.02199 0.02207 Eigenvalues --- 0.02215 0.02234 0.02266 0.02327 0.02373 Eigenvalues --- 0.02489 0.02528 0.02577 0.02644 0.02990 Eigenvalues --- 0.03464 0.03627 0.04774 0.05019 0.05563 Eigenvalues --- 0.05740 0.05818 0.06358 0.06848 0.07379 Eigenvalues --- 0.08110 0.08495 0.09236 0.10252 0.11802 Eigenvalues --- 0.13103 0.15172 0.15792 0.15872 0.15951 Eigenvalues --- 0.15998 0.16006 0.16012 0.16058 0.16221 Eigenvalues --- 0.16499 0.17445 0.18528 0.20892 0.21168 Eigenvalues --- 0.22021 0.22575 0.22894 0.23353 0.23869 Eigenvalues --- 0.23947 0.24497 0.24721 0.24930 0.25030 Eigenvalues --- 0.25089 0.25489 0.25981 0.27003 0.27972 Eigenvalues --- 0.29341 0.30155 0.30849 0.31279 0.32999 Eigenvalues --- 0.33343 0.33668 0.34346 0.34918 0.34983 Eigenvalues --- 0.35193 0.35234 0.35308 0.35407 0.35415 Eigenvalues --- 0.35456 0.35618 0.35695 0.35808 0.35896 Eigenvalues --- 0.36074 0.36734 0.36954 0.40240 0.42256 Eigenvalues --- 0.42556 0.43278 0.44274 0.45873 0.46551 Eigenvalues --- 0.46664 0.47629 0.48234 0.49120 0.50119 Eigenvalues --- 0.50461 0.51640 0.52546 0.52847 0.53961 Eigenvalues --- 0.54785 0.56560 0.58045 0.58445 0.61662 Eigenvalues --- 0.64411 0.67754 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.09880138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34795 0.65205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 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D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 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 0.000018 0.000004 NO Predicted change in Energy=-4.289708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678183 5.265781 7.283566 2 9 0 -1.111020 8.029999 3.892796 3 9 0 3.897580 9.709771 3.962290 4 8 0 3.114822 5.645534 4.846764 5 1 0 3.305227 5.419892 3.914583 6 7 0 5.271696 7.433083 0.934574 7 7 0 4.407523 6.016293 2.458071 8 7 0 4.979575 7.079156 3.073174 9 7 0 2.051284 7.512392 8.467069 10 7 0 -0.486786 9.388465 15.400578 11 6 0 4.606369 6.279135 1.178535 12 6 0 5.483541 7.910204 2.148491 13 6 0 4.950066 7.183758 4.521711 14 6 0 3.545547 6.938747 5.042107 15 6 0 2.435117 8.036276 4.933709 16 6 0 1.072689 7.564828 4.587332 17 6 0 0.123241 8.443635 4.216106 18 6 0 0.363698 9.863857 4.398359 19 6 0 1.651379 10.255465 4.347546 20 6 0 2.672406 9.404198 4.442841 21 6 0 3.087080 7.561461 6.294308 22 6 0 2.307761 6.889517 7.353868 23 6 0 1.028143 5.482499 8.855840 24 6 0 1.325795 6.727926 9.335111 25 6 0 0.937908 7.282067 10.646775 26 6 0 0.400840 6.469998 11.652977 27 6 0 0.030688 7.006961 12.875385 28 6 0 0.199837 8.375820 13.111736 29 6 0 0.742314 9.196082 12.116967 30 6 0 1.107109 8.648733 10.896921 31 6 0 -0.179932 8.936381 14.377791 32 1 0 4.258740 5.613537 0.402104 33 1 0 5.981539 8.834236 2.400716 34 1 0 0.846885 6.508615 4.651960 35 1 0 -0.458169 10.489140 4.741377 36 1 0 3.722794 8.338676 6.706015 37 1 0 0.461504 4.693812 9.328495 38 1 0 0.278774 5.404581 11.491277 39 1 0 -0.383080 6.371479 13.650039 40 1 0 0.873993 10.256035 12.302692 41 1 0 1.528104 9.277140 10.121280 42 1 0 5.324958 8.165706 4.797655 43 1 0 5.599277 6.415122 4.949511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975420 5.283232 0.000000 4 O 2.854146 4.945045 4.232378 0.000000 5 H 3.744471 5.129949 4.330846 0.977818 0.000000 6 N 7.610534 7.060202 4.029712 4.811722 4.098829 7 N 5.594458 6.047129 4.020510 2.741239 1.921505 8 N 5.649329 6.218620 2.980164 2.945878 2.502912 9 N 2.566544 5.584985 5.341377 4.209855 5.164887 10 N 9.357858 11.604488 12.253992 11.762827 12.730161 11 C 6.846354 6.566680 4.474477 4.010245 3.149164 12 C 6.916843 6.822403 3.007255 4.245025 3.750439 13 C 4.691663 6.152108 2.793102 2.416591 2.487032 14 C 3.363034 4.918879 2.994746 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487007 2.939588 16 C 3.594707 2.338236 3.601592 2.814481 3.168213 17 C 4.682511 1.341278 3.989129 4.144472 4.399883 18 C 5.585212 2.406954 3.564017 5.056085 5.351211 19 C 5.789463 3.576360 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859098 3.272682 2.401443 3.208893 22 C 1.742937 4.996777 4.688726 2.912801 3.870841 23 C 1.715099 5.974745 7.074625 4.522554 5.441052 24 C 2.543793 6.103463 6.661281 4.951509 5.917028 25 C 3.990563 7.097447 7.702970 6.407599 7.375249 26 C 4.708875 8.058520 9.048203 7.373600 8.331922 27 C 6.083945 9.112464 10.084705 8.707704 9.671471 28 C 6.769447 9.318090 9.958166 9.179399 10.147343 29 C 6.299594 8.510675 8.758900 8.431550 9.386545 30 C 4.982652 7.372971 7.549942 7.046596 8.000636 31 C 8.200850 10.565206 11.211908 10.607807 11.575437 32 H 7.357631 6.845330 5.439163 4.589616 3.644750 33 H 7.422598 7.292290 2.747355 4.936500 4.594800 34 H 3.026721 2.593132 4.475465 2.434419 2.787919 35 H 6.189524 2.682103 4.492988 6.019791 6.367418 36 H 3.735864 5.601361 3.072211 3.328582 4.060265 37 H 2.447283 6.568851 8.109416 5.294506 6.158278 38 H 4.436490 8.158508 9.397662 7.228470 8.158795 39 H 6.782577 9.923929 11.104986 9.500524 10.454100 40 H 7.123271 8.923109 8.888351 9.048143 9.982963 41 H 4.915908 6.878543 6.613225 6.597481 7.520613 42 H 5.280936 6.500692 2.262604 3.352369 3.521168 43 H 4.705717 6.982304 3.837329 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152779 0.000000 10 N 15.692320 14.241990 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201602 14.609855 13 C 3.610147 2.432271 1.452609 4.906810 12.360009 14 C 4.482833 2.875964 2.439846 3.780510 11.382387 15 C 4.939950 3.754931 3.294228 3.592550 10.950857 16 C 5.567016 4.248863 4.218094 4.001594 11.076276 17 C 6.188397 5.228551 5.172240 4.759753 11.240874 18 C 6.480349 5.909398 5.551306 4.993168 11.045276 19 C 5.720220 5.397873 4.773872 4.965364 11.291277 20 C 4.790568 4.292766 3.550329 4.489892 11.404067 21 C 5.789281 4.341409 3.766943 2.407524 9.951614 22 C 7.091383 5.398180 5.049643 1.301142 8.877149 23 C 9.195595 7.255108 7.183477 2.306171 7.770790 24 C 9.307868 7.569488 7.258465 1.376669 6.866863 25 C 10.636324 8.983056 8.586948 2.458409 5.391225 26 C 11.812576 10.040202 9.744173 3.736384 4.832167 27 C 13.047326 11.342775 10.980894 4.875604 3.509408 28 C 13.224817 11.694980 11.193747 5.074081 2.595322 29 C 12.193005 10.809213 10.209111 4.227288 3.511381 30 C 10.865999 9.435924 8.869644 2.843750 4.834318 31 C 14.584247 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148647 3.228254 2.129892 7.348116 14.530753 34 H 5.852569 4.211137 4.460629 4.124706 11.207363 35 H 7.527456 6.992482 6.631738 5.388799 10.715917 36 H 6.043901 4.889514 4.045174 2.564761 9.716894 37 H 10.054823 8.032606 8.076625 3.348709 7.733642 38 H 11.852766 9.950858 9.786020 4.090292 5.633831 39 H 13.956595 12.179334 11.879770 5.838749 3.489605 40 H 12.511713 11.286178 10.589258 4.860617 3.493034 41 H 10.090124 8.811865 8.149822 2.474766 5.651828 42 H 3.932298 3.306859 2.067297 4.960681 12.152921 43 H 4.154910 2.790452 2.084614 5.115220 12.454145 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615600 1.517734 0.000000 15 C 4.680087 4.131128 2.687285 1.565048 0.000000 16 C 5.075412 5.052014 3.896611 2.591105 1.482718 17 C 5.831838 5.769956 4.997892 3.828725 2.454723 18 C 6.420106 5.923804 5.313466 4.369765 2.813792 19 C 5.880970 5.002155 4.510771 3.882127 2.425414 20 C 4.915479 3.924097 3.181872 2.683271 1.472572 21 C 5.488509 4.801296 2.599130 1.471724 1.581687 22 C 6.617470 6.182502 3.884516 2.622742 2.681127 23 C 8.507605 8.410282 6.087728 4.796096 4.887173 24 C 8.803028 8.386425 6.042511 4.837522 4.723845 25 C 10.203482 9.658062 7.322806 6.191119 5.953956 26 C 11.288793 10.873973 8.488808 7.335701 7.193057 27 C 12.581053 12.067133 9.696154 8.585984 8.361279 28 C 12.892436 12.178959 9.888084 8.853127 8.484803 29 C 11.961973 11.113200 8.913054 7.937715 7.470604 30 C 10.597492 9.809872 7.586683 6.568780 6.139918 31 C 14.289507 13.516055 11.248595 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878651 4.062497 4.430565 34 H 5.123580 5.452558 4.160394 2.760436 2.221624 35 H 7.487826 6.976953 6.342145 5.359614 3.797978 36 H 5.964517 4.904574 2.758843 2.181698 2.211476 37 H 9.279817 9.333729 7.032226 5.737960 5.863562 38 H 11.218091 10.984324 8.576787 7.390349 7.387647 39 H 13.432853 13.002711 10.603236 9.479050 9.310649 40 H 12.389239 11.395554 9.305747 8.417701 7.852792 41 H 9.921515 9.004408 6.888196 5.944422 5.410482 42 H 4.144099 2.666176 1.086697 2.175199 2.895935 43 H 3.901874 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038868 3.620604 2.644912 22 C 3.104057 4.127100 4.621808 4.560528 3.864022 23 C 4.749551 5.578019 6.285453 6.595024 6.128448 24 C 4.827615 5.531185 5.927159 6.117625 5.736732 25 C 6.067534 6.585319 6.785136 7.002173 6.782383 26 C 7.181461 7.699309 8.009316 8.322436 8.108983 27 C 8.371905 8.778138 8.951688 9.268411 9.156048 28 C 8.607267 8.896219 8.841043 9.080257 9.073086 29 C 7.711390 7.960718 7.756686 7.893833 7.915856 30 C 6.402104 6.755986 6.652856 6.765510 6.684012 31 C 9.965105 10.178142 10.037172 10.281026 10.346880 32 H 5.610222 6.297492 7.014744 6.626639 5.763083 33 H 5.521730 6.145556 6.050688 4.955837 3.930075 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351434 3.677937 2.713044 37 H 5.576281 6.349183 7.144591 7.560268 7.137608 38 H 7.277460 7.885946 8.378653 8.743455 8.450257 39 H 9.256133 9.672088 9.917054 10.284004 10.163949 40 H 8.173669 8.321136 7.930491 7.993040 8.107847 41 H 5.810680 6.126945 5.869575 5.857331 5.793984 42 H 4.299661 5.241497 5.259016 4.250279 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897945 33 H 5.015765 6.466242 8.799937 8.613844 9.790042 34 H 2.970566 3.095085 4.331094 4.712680 6.045190 35 H 4.853008 5.237629 6.648637 6.199326 6.863533 36 H 1.085218 2.126521 4.476676 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841485 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404963 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155281 6.490846 6.216833 7.364729 43 H 3.071434 4.103664 6.084772 6.131393 7.412069 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243896 13.624964 12.745113 11.370416 33 H 11.060658 12.184836 12.180483 11.044724 9.796936 34 H 7.015318 8.278843 8.687516 7.934717 6.606614 35 H 8.041245 8.861526 8.658060 7.583699 6.612709 36 H 6.244979 7.312060 7.310667 6.236730 4.949912 37 H 2.926044 4.256370 5.285695 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609170 9.727369 9.769081 8.696817 7.431326 43 H 8.483114 9.704583 9.980992 9.093748 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076715 5.522970 6.069702 0.000000 35 H 9.764679 8.052951 7.048917 4.189956 0.000000 36 H 8.628132 6.888608 4.887035 3.979839 5.095562 37 H 6.626178 9.743991 9.777936 5.031104 7.448039 38 H 4.584320 11.783613 11.265982 6.951107 8.482745 39 H 2.673876 14.058049 13.157538 9.082788 9.814531 40 H 2.675496 13.214890 11.231993 8.519248 7.681308 41 H 4.599064 10.739681 8.923920 6.167840 5.861535 42 H 11.075954 5.193386 2.573586 4.777061 6.232661 43 H 11.342331 4.808170 3.534769 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585507 2.283902 0.000000 39 H 8.303464 4.712073 2.456257 0.000000 40 H 6.566180 6.320943 4.954723 4.299458 0.000000 41 H 4.166703 4.772111 4.293533 4.954555 2.478841 42 H 2.497736 7.499050 8.825664 10.684832 8.972522 43 H 3.210383 6.966715 8.492564 10.558867 9.547261 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241875 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913027335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572075454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000017 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001175 -0.000000272 0.000000093 2 9 -0.000000185 -0.000001763 0.000000030 3 9 -0.000001010 0.000000798 -0.000000101 4 8 0.000000955 0.000000434 0.000000089 5 1 0.000001092 0.000000495 0.000000024 6 7 0.000000031 0.000001386 -0.000000049 7 7 0.000000768 0.000000994 0.000000020 8 7 0.000000243 0.000001289 0.000000002 9 7 0.000000053 0.000000009 0.000000006 10 7 -0.000000851 -0.000001118 -0.000000053 11 6 0.000000617 0.000001107 0.000000004 12 6 -0.000000215 0.000001614 -0.000000049 13 6 0.000000116 0.000001351 0.000000030 14 6 0.000000379 0.000000728 0.000000001 15 6 -0.000000165 -0.000000030 0.000000057 16 6 -0.000000035 -0.000000655 -0.000000022 17 6 -0.000000560 -0.000000982 -0.000000061 18 6 -0.000001039 -0.000000950 -0.000000021 19 6 -0.000001627 -0.000000506 -0.000000049 20 6 -0.000001059 0.000000316 -0.000000072 21 6 0.000000056 0.000000465 -0.000000056 22 6 0.000000337 0.000000130 0.000000053 23 6 0.000001079 -0.000000588 0.000000089 24 6 0.000000486 -0.000000339 -0.000000028 25 6 0.000000183 -0.000000537 0.000000036 26 6 0.000000587 -0.000000779 0.000000093 27 6 0.000000352 -0.000000920 0.000000014 28 6 -0.000000356 -0.000000803 0.000000010 29 6 -0.000000784 -0.000000594 -0.000000012 30 6 -0.000000487 -0.000000364 -0.000000012 31 6 -0.000000608 -0.000000985 -0.000000046 32 1 0.000000967 0.000000890 0.000000051 33 1 -0.000000666 0.000001841 -0.000000078 34 1 0.000000533 -0.000000801 0.000000045 35 1 -0.000001464 -0.000001453 -0.000000068 36 1 -0.000000391 0.000000788 -0.000000044 37 1 0.000001525 -0.000000802 0.000000097 38 1 0.000001146 -0.000000824 0.000000080 39 1 0.000000672 -0.000001106 0.000000045 40 1 -0.000001306 -0.000000506 -0.000000070 41 1 -0.000000826 -0.000000237 -0.000000034 42 1 -0.000000299 0.000001566 -0.000000051 43 1 0.000000581 0.000001712 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000032 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 96 DE= -3.00D-11 DEPred=-4.29D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00231 0.00381 0.00914 0.01021 Eigenvalues --- 0.01269 0.01397 0.01550 0.01707 0.01822 Eigenvalues --- 0.01888 0.01927 0.01966 0.02054 0.02102 Eigenvalues --- 0.02132 0.02156 0.02163 0.02200 0.02207 Eigenvalues --- 0.02216 0.02229 0.02266 0.02330 0.02371 Eigenvalues --- 0.02487 0.02530 0.02578 0.02646 0.02999 Eigenvalues --- 0.03433 0.03635 0.04671 0.05120 0.05496 Eigenvalues --- 0.05799 0.05860 0.06380 0.06814 0.07385 Eigenvalues --- 0.08077 0.08585 0.09246 0.10489 0.12040 Eigenvalues --- 0.13006 0.15169 0.15822 0.15863 0.15944 Eigenvalues --- 0.15998 0.16007 0.16015 0.16058 0.16233 Eigenvalues --- 0.16521 0.17598 0.18601 0.20923 0.21083 Eigenvalues --- 0.22018 0.22596 0.22901 0.23407 0.23885 Eigenvalues --- 0.23994 0.24437 0.24781 0.24931 0.25005 Eigenvalues --- 0.25064 0.25453 0.25983 0.27041 0.28080 Eigenvalues --- 0.29586 0.30130 0.30988 0.31237 0.33004 Eigenvalues --- 0.33307 0.33722 0.34365 0.34920 0.34976 Eigenvalues --- 0.35192 0.35292 0.35317 0.35408 0.35418 Eigenvalues --- 0.35465 0.35623 0.35679 0.35816 0.35905 Eigenvalues --- 0.36066 0.36710 0.36909 0.40233 0.42194 Eigenvalues --- 0.42559 0.43407 0.44363 0.45878 0.46584 Eigenvalues --- 0.46671 0.47653 0.48239 0.49277 0.50048 Eigenvalues --- 0.50604 0.51724 0.52486 0.52847 0.53968 Eigenvalues --- 0.54619 0.56557 0.57964 0.58384 0.61666 Eigenvalues --- 0.64321 0.68079 1.28285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.43023433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09952967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000011 0.000004 NO Predicted change in Energy=-3.822270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678184 5.265780 7.283564 2 9 0 -1.111027 8.029993 3.892808 3 9 0 3.897568 9.709772 3.962277 4 8 0 3.114826 5.645534 4.846762 5 1 0 3.305233 5.419891 3.914583 6 7 0 5.271702 7.433081 0.934572 7 7 0 4.407530 6.016293 2.458071 8 7 0 4.979577 7.079158 3.073173 9 7 0 2.051285 7.512392 8.467068 10 7 0 -0.486786 9.388469 15.400575 11 6 0 4.606378 6.279132 1.178535 12 6 0 5.483543 7.910207 2.148489 13 6 0 4.950066 7.183764 4.521710 14 6 0 3.545547 6.938748 5.042105 15 6 0 2.435115 8.036274 4.933707 16 6 0 1.072686 7.564824 4.587332 17 6 0 0.123235 8.443630 4.216115 18 6 0 0.363690 9.863853 4.398374 19 6 0 1.651369 10.255462 4.347554 20 6 0 2.672399 9.404197 4.442839 21 6 0 3.087079 7.561462 6.294306 22 6 0 2.307762 6.889516 7.353866 23 6 0 1.028144 5.482499 8.855838 24 6 0 1.325796 6.727926 9.335110 25 6 0 0.937909 7.282067 10.646774 26 6 0 0.400824 6.470002 11.652970 27 6 0 0.030672 7.006966 12.875377 28 6 0 0.199839 8.375822 13.111734 29 6 0 0.742332 9.196080 12.116971 30 6 0 1.107127 8.648730 10.896925 31 6 0 -0.179931 8.936384 14.377789 32 1 0 4.258753 5.613531 0.402105 33 1 0 5.981537 8.834241 2.400713 34 1 0 0.846886 6.508610 4.651955 35 1 0 -0.458176 10.489131 4.741400 36 1 0 3.722791 8.338678 6.706014 37 1 0 0.461505 4.693811 9.328494 38 1 0 0.278744 5.404588 11.491265 39 1 0 -0.383109 6.371488 13.650027 40 1 0 0.874024 10.256030 12.302701 41 1 0 1.528134 9.277134 10.121289 42 1 0 5.324953 8.165715 4.797652 43 1 0 5.599280 6.415132 4.949513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188236 0.000000 3 F 5.975423 5.283229 0.000000 4 O 2.854148 4.945049 4.232379 0.000000 5 H 3.744473 5.129957 4.330845 0.977818 0.000000 6 N 7.610537 7.060219 4.029710 4.811722 4.098829 7 N 5.594461 6.047142 4.020509 2.741239 1.921504 8 N 5.649331 6.218629 2.980165 2.945878 2.502912 9 N 2.566544 5.584978 5.341384 4.209856 5.164888 10 N 9.357858 11.604475 12.253997 11.762828 12.730163 11 C 6.846356 6.566697 4.474475 4.010245 3.149163 12 C 6.916845 6.822415 3.007254 4.245025 3.750439 13 C 4.691665 6.152111 2.793105 2.416592 2.487032 14 C 3.363036 4.918880 2.994749 1.376983 1.906826 15 C 3.710851 3.695759 2.425498 2.487007 2.939588 16 C 3.594704 2.338236 3.601590 2.814483 3.168216 17 C 4.682504 1.341278 3.989127 4.144475 4.399890 18 C 5.585203 2.406954 3.564017 5.056087 5.351217 19 C 5.789455 3.576358 2.343421 4.862340 5.128886 20 C 5.117097 4.062669 1.351057 3.806106 4.068689 21 C 2.869455 4.859095 3.272688 2.401443 3.208894 22 C 1.742937 4.996772 4.688732 2.912802 3.870843 23 C 1.715099 5.974734 7.074629 4.522556 5.441054 24 C 2.543793 6.103453 6.661287 4.951511 5.917030 25 C 3.990563 7.097436 7.702976 6.407600 7.375251 26 C 4.708875 8.058498 9.048209 7.373603 8.331925 27 C 6.083945 9.112443 10.084711 8.707707 9.671474 28 C 6.769448 9.318078 9.958172 9.179400 10.147345 29 C 6.299594 8.510673 8.758905 8.431550 9.386546 30 C 4.982653 7.372971 7.549948 7.046596 8.000636 31 C 8.200850 10.565194 11.211914 10.607808 11.575439 32 H 7.357633 6.845350 5.439161 4.589616 3.644749 33 H 7.422600 7.292299 2.747356 4.936500 4.594800 34 H 3.026722 2.593132 4.475462 2.434420 2.787920 35 H 6.189509 2.682104 4.492988 6.019791 6.367423 36 H 3.735865 5.601358 3.072220 3.328582 4.060266 37 H 2.447283 6.568839 8.109419 5.294508 6.158281 38 H 4.436490 8.158479 9.397668 7.228474 8.158799 39 H 6.782577 9.923902 11.104991 9.500528 10.454103 40 H 7.123271 8.923115 8.888356 9.048143 9.982963 41 H 4.915908 6.878555 6.613231 6.597480 7.520612 42 H 5.280938 6.500692 2.262607 3.352369 3.521168 43 H 4.705721 6.982308 3.837332 2.602950 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625575 6.152779 0.000000 10 N 15.692321 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423188 12 C 1.321408 2.200126 1.341515 7.201603 14.609854 13 C 3.610147 2.432271 1.452609 4.906809 12.360007 14 C 4.482834 2.875964 2.439847 3.780510 11.382387 15 C 4.939954 3.754933 3.294229 3.592550 10.950857 16 C 5.567023 4.248869 4.218097 4.001594 11.076274 17 C 6.188412 5.228562 5.172248 4.759746 11.240863 18 C 6.480367 5.909411 5.551315 4.993157 11.045258 19 C 5.720235 5.397881 4.773879 4.965356 11.291264 20 C 4.790575 4.292771 3.550332 4.489892 11.404064 21 C 5.789283 4.341409 3.766944 2.407524 9.951613 22 C 7.091385 5.398181 5.049644 1.301142 8.877149 23 C 9.195597 7.255109 7.183479 2.306171 7.770791 24 C 9.307870 7.569489 7.258466 1.376669 6.866863 25 C 10.636326 8.983057 8.586949 2.458409 5.391225 26 C 11.812579 10.040205 9.744177 3.736385 4.832168 27 C 13.047329 11.342777 10.980897 4.875605 3.509408 28 C 13.224819 11.694981 11.193746 5.074080 2.595322 29 C 12.193006 10.809212 10.209108 4.227287 3.511381 30 C 10.866000 9.435923 8.869641 2.843748 4.834318 31 C 14.584248 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177898 33 H 2.148647 3.228254 2.129892 7.348117 14.530752 34 H 5.852571 4.211139 4.460630 4.124711 11.207368 35 H 7.527475 6.992494 6.631746 5.388782 10.715889 36 H 6.043903 4.889515 4.045174 2.564760 9.716892 37 H 10.054826 8.032608 8.076627 3.348709 7.733643 38 H 11.852771 9.950862 9.786026 4.090295 5.633831 39 H 13.956599 12.179337 11.879775 5.838750 3.489606 40 H 12.511713 11.286176 10.589253 4.860615 3.493034 41 H 10.090124 8.811862 8.149816 2.474762 5.651828 42 H 3.932298 3.306859 2.067297 4.960680 12.152918 43 H 4.154910 2.790452 2.084614 5.115217 12.454141 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615601 1.517734 0.000000 15 C 4.680091 4.131131 2.687283 1.565047 0.000000 16 C 5.075419 5.052019 3.896612 2.591106 1.482718 17 C 5.831853 5.769966 4.997894 3.828726 2.454723 18 C 6.420124 5.923817 5.313467 4.369764 2.813792 19 C 5.880983 5.002166 4.510771 3.882125 2.425413 20 C 4.915485 3.924102 3.181872 2.683271 1.472572 21 C 5.488511 4.801297 2.599129 1.471724 1.581687 22 C 6.617471 6.182503 3.884516 2.622742 2.681127 23 C 8.507607 8.410284 6.087729 4.796097 4.887172 24 C 8.803030 8.386427 6.042511 4.837523 4.723845 25 C 10.203484 9.658063 7.322805 6.191119 5.953956 26 C 11.288796 10.873977 8.488812 7.335703 7.193055 27 C 12.581055 12.067136 9.696157 8.585986 8.361277 28 C 12.892438 12.178960 9.888083 8.853127 8.484803 29 C 11.961974 11.113198 8.913048 7.937713 7.470605 30 C 10.597493 9.809870 7.586677 6.568778 6.139920 31 C 14.289509 13.516055 11.248593 10.248158 9.840699 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123582 5.452559 4.160395 2.760436 2.221624 35 H 7.487844 6.976966 6.342145 5.359612 3.797977 36 H 5.964518 4.904575 2.758842 2.181699 2.211476 37 H 9.279819 9.333731 7.032227 5.737961 5.863561 38 H 11.218095 10.984331 8.576796 7.390353 7.387644 39 H 13.432856 13.002716 10.603241 9.479053 9.310646 40 H 12.389239 11.395550 9.305738 8.417698 7.852795 41 H 9.921515 9.004403 6.888186 5.944419 5.410486 42 H 4.144098 2.666176 1.086697 2.175198 2.895933 43 H 3.901874 3.177165 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725784 4.038863 3.620599 2.644912 22 C 3.104056 4.127095 4.621799 4.560521 3.864021 23 C 4.749548 5.578010 6.285439 6.595014 6.128446 24 C 4.827614 5.531175 5.927145 6.117615 5.736730 25 C 6.067533 6.585310 6.785120 7.002162 6.782382 26 C 7.181454 7.699291 8.009293 8.322420 8.108979 27 C 8.371899 8.778121 8.951664 9.268395 9.156044 28 C 8.607265 8.896208 8.841026 9.080244 9.073084 29 C 7.711394 7.960716 7.756677 7.893825 7.915856 30 C 6.402109 6.755985 6.652848 6.765504 6.684013 31 C 9.965103 10.178131 10.037153 10.281013 10.346877 32 H 5.610231 6.297510 7.014764 6.626654 5.763089 33 H 5.521733 6.145564 6.050699 4.955846 3.930079 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480046 4.378061 4.351428 3.677931 2.713045 37 H 5.576278 6.349172 7.144577 7.560258 7.137606 38 H 7.277449 7.885923 8.378626 8.743437 8.450253 39 H 9.256123 9.672066 9.917026 10.283985 10.163944 40 H 8.173676 8.321139 7.930487 7.993036 8.107848 41 H 5.810690 6.126953 5.869577 5.857331 5.793987 42 H 4.299660 5.241496 5.259013 4.250276 2.948859 43 H 4.684338 5.885554 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780041 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795904 29 C 6.486389 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767929 2.485271 1.399635 31 C 8.826464 7.727469 6.624251 5.707287 4.231643 32 H 6.315480 7.332223 9.050946 9.467982 10.897948 33 H 5.015767 6.466243 8.799938 8.613845 9.790043 34 H 2.970569 3.095088 4.331096 4.712684 6.045194 35 H 4.852999 5.237616 6.648617 6.199305 6.863509 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404963 40 H 6.946879 6.154671 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675346 2.145878 42 H 2.759198 4.155281 6.490846 6.216833 7.364728 43 H 3.071432 4.103663 6.084774 6.131392 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924728 13.243899 13.624967 12.745115 11.370419 33 H 11.060662 12.184839 12.180482 11.044721 9.796933 34 H 7.015317 8.278843 8.687521 7.934727 6.606625 35 H 8.041212 8.861491 8.658034 7.583683 6.612695 36 H 6.244982 7.312062 7.310666 6.236725 4.949906 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609174 9.727371 9.769079 8.696809 7.431318 43 H 8.483119 9.704586 9.980989 9.093738 7.780753 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076720 5.522973 6.069703 0.000000 35 H 9.764652 8.052973 7.048928 4.189957 0.000000 36 H 8.628130 6.888610 4.887036 3.979841 5.095552 37 H 6.626179 9.743993 9.777937 5.031106 7.448018 38 H 4.584320 11.783616 11.265989 6.951102 8.482707 39 H 2.673876 14.058052 13.157542 9.082785 9.814492 40 H 2.675496 13.214892 11.231987 8.519261 7.681300 41 H 4.599064 10.739684 8.923914 6.167855 5.861533 42 H 11.075952 5.193386 2.573586 4.777060 6.232657 43 H 11.342328 4.808170 3.534768 4.762618 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585513 2.283897 0.000000 39 H 8.303468 4.712071 2.456256 0.000000 40 H 6.566173 6.320946 4.954723 4.299458 0.000000 41 H 4.166693 4.772114 4.293533 4.954555 2.478841 42 H 2.497735 7.499051 8.825673 10.684838 8.972510 43 H 3.210379 6.966718 8.492575 10.558875 9.547247 41 42 43 41 H 0.000000 42 H 6.632661 0.000000 43 H 7.177225 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241874 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2912426278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2571474421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000009 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001286 -0.000000067 0.000000048 2 9 -0.000000375 -0.000001806 -0.000000037 3 9 -0.000001257 0.000000769 0.000000040 4 8 0.000000898 0.000000379 0.000000250 5 1 0.000001102 0.000000494 -0.000000093 6 7 -0.000000054 0.000001406 0.000000053 7 7 0.000000822 0.000001051 0.000000103 8 7 0.000000206 0.000001303 -0.000000136 9 7 0.000000049 -0.000000045 -0.000000111 10 7 -0.000000863 -0.000001107 0.000000001 11 6 0.000000616 0.000001120 -0.000000071 12 6 -0.000000152 0.000001561 0.000000077 13 6 0.000000218 0.000001363 -0.000000020 14 6 0.000000488 0.000000809 -0.000000009 15 6 -0.000000589 0.000000111 -0.000000121 16 6 0.000000116 -0.000000692 0.000000080 17 6 -0.000000320 -0.000001065 0.000000078 18 6 -0.000001422 -0.000001301 -0.000000147 19 6 -0.000001142 -0.000000137 -0.000000127 20 6 -0.000000703 0.000000091 -0.000000031 21 6 -0.000000054 0.000000371 0.000000126 22 6 0.000000362 0.000000059 -0.000000080 23 6 0.000001066 -0.000000526 0.000000131 24 6 0.000000432 -0.000000394 0.000000082 25 6 0.000000194 -0.000000542 0.000000030 26 6 0.000000595 -0.000000744 0.000000129 27 6 0.000000440 -0.000000871 0.000000016 28 6 -0.000000382 -0.000000773 0.000000075 29 6 -0.000000877 -0.000000662 -0.000000010 30 6 -0.000000520 -0.000000326 0.000000020 31 6 -0.000000544 -0.000001054 -0.000000241 32 1 0.000000955 0.000000892 0.000000027 33 1 -0.000000686 0.000001787 -0.000000130 34 1 0.000000547 -0.000000644 0.000000088 35 1 -0.000001565 -0.000001324 -0.000000073 36 1 -0.000000366 0.000000788 -0.000000087 37 1 0.000001520 -0.000000831 0.000000106 38 1 0.000001208 -0.000000857 0.000000107 39 1 0.000000752 -0.000001131 0.000000062 40 1 -0.000001368 -0.000000490 -0.000000112 41 1 -0.000000899 -0.000000212 -0.000000057 42 1 -0.000000307 0.000001535 -0.000000060 43 1 0.000000570 0.000001713 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000084 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 97 DE= 1.05D-11 DEPred=-3.82D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00277 0.00410 0.00966 0.01016 Eigenvalues --- 0.01257 0.01398 0.01548 0.01721 0.01822 Eigenvalues --- 0.01889 0.01922 0.01966 0.02054 0.02102 Eigenvalues --- 0.02130 0.02156 0.02163 0.02199 0.02207 Eigenvalues --- 0.02215 0.02233 0.02265 0.02324 0.02373 Eigenvalues --- 0.02491 0.02529 0.02580 0.02648 0.02994 Eigenvalues --- 0.03434 0.03636 0.04864 0.05040 0.05589 Eigenvalues --- 0.05761 0.05821 0.06364 0.06854 0.07365 Eigenvalues --- 0.08104 0.08479 0.09235 0.10280 0.11846 Eigenvalues --- 0.13114 0.15075 0.15802 0.15868 0.15942 Eigenvalues --- 0.15997 0.16006 0.16013 0.16061 0.16234 Eigenvalues --- 0.16507 0.17469 0.18548 0.20917 0.21151 Eigenvalues --- 0.22018 0.22568 0.22897 0.23276 0.23861 Eigenvalues --- 0.23946 0.24486 0.24755 0.24939 0.25015 Eigenvalues --- 0.25085 0.25518 0.25982 0.26916 0.28034 Eigenvalues --- 0.29429 0.30118 0.30972 0.31259 0.32971 Eigenvalues --- 0.33290 0.33699 0.34337 0.34909 0.34975 Eigenvalues --- 0.35192 0.35217 0.35308 0.35405 0.35409 Eigenvalues --- 0.35457 0.35628 0.35676 0.35808 0.35889 Eigenvalues --- 0.36061 0.36787 0.36944 0.40421 0.42190 Eigenvalues --- 0.42557 0.43389 0.44426 0.45878 0.46526 Eigenvalues --- 0.46652 0.47676 0.48240 0.49292 0.50083 Eigenvalues --- 0.50583 0.51529 0.52522 0.52821 0.53936 Eigenvalues --- 0.54765 0.56567 0.58016 0.58463 0.61808 Eigenvalues --- 0.64330 0.67968 1.28258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.57220746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96973076D-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 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.069939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678153 5.265789 7.283561 2 9 0 -1.110999 8.030008 3.892727 3 9 0 3.897611 9.709774 3.962342 4 8 0 3.114809 5.645535 4.846767 5 1 0 3.305219 5.419890 3.914589 6 7 0 5.271681 7.433091 0.934585 7 7 0 4.407524 6.016287 2.458079 8 7 0 4.979573 7.079150 3.073184 9 7 0 2.051274 7.512394 8.467071 10 7 0 -0.486756 9.388451 15.400599 11 6 0 4.606362 6.279138 1.178543 12 6 0 5.483528 7.910208 2.148505 13 6 0 4.950065 7.183745 4.521722 14 6 0 3.545542 6.938745 5.042114 15 6 0 2.435116 8.036280 4.933708 16 6 0 1.072694 7.564836 4.587313 17 6 0 0.123258 8.443643 4.216057 18 6 0 0.363716 9.863865 4.398303 19 6 0 1.651399 10.255475 4.347519 20 6 0 2.672419 9.404201 4.442847 21 6 0 3.087070 7.561460 6.294311 22 6 0 2.307744 6.889520 7.353868 23 6 0 1.028119 5.482507 8.855837 24 6 0 1.325783 6.727929 9.335112 25 6 0 0.937904 7.282067 10.646781 26 6 0 0.400880 6.469988 11.652998 27 6 0 0.030737 7.006948 12.875410 28 6 0 0.199850 8.375813 13.111749 29 6 0 0.742282 9.196085 12.116964 30 6 0 1.107070 8.648740 10.896914 31 6 0 -0.179910 8.936371 14.377809 32 1 0 4.258733 5.613543 0.402110 33 1 0 5.981521 8.834242 2.400732 34 1 0 0.846883 6.508625 4.651947 35 1 0 -0.458160 10.489153 4.741291 36 1 0 3.722784 8.338674 6.706021 37 1 0 0.461474 4.693822 9.328492 38 1 0 0.278846 5.404566 11.491307 39 1 0 -0.382995 6.371458 13.650077 40 1 0 0.873933 10.256043 12.302681 41 1 0 1.528031 9.277154 10.121262 42 1 0 5.324967 8.165687 4.797672 43 1 0 5.599267 6.415099 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188258 0.000000 3 F 5.975407 5.283241 0.000000 4 O 2.854146 4.945033 4.232378 0.000000 5 H 3.744471 5.129929 4.330856 0.977819 0.000000 6 N 7.610528 7.060136 4.029723 4.811717 4.098826 7 N 5.594461 6.047096 4.020530 2.741241 1.921506 8 N 5.649329 6.218589 2.980172 2.945877 2.502911 9 N 2.566544 5.585027 5.341351 4.209854 5.164886 10 N 9.357856 11.604576 12.253965 11.762825 12.730161 11 C 6.846351 6.566624 4.474498 4.010243 3.149162 12 C 6.916837 6.822349 3.007254 4.245020 3.750435 13 C 4.691665 6.152097 2.793096 2.416590 2.487030 14 C 3.363036 4.918874 2.994739 1.376983 1.906827 15 C 3.710852 3.695757 2.425495 2.487007 2.939589 16 C 3.594711 2.338236 3.601598 2.814475 3.168205 17 C 4.682524 1.341278 3.989136 4.144464 4.399869 18 C 5.585227 2.406953 3.564018 5.056079 5.351199 19 C 5.789475 3.576364 2.343421 4.862341 5.128882 20 C 5.117096 4.062670 1.351057 3.806104 4.068689 21 C 2.869454 4.859107 3.272661 2.401441 3.208893 22 C 1.742937 4.996801 4.688706 2.912800 3.870841 23 C 1.715099 5.974785 7.074608 4.522554 5.441052 24 C 2.543793 6.103513 6.661258 4.951508 5.917028 25 C 3.990563 7.097511 7.702944 6.407598 7.375249 26 C 4.708875 8.058614 9.048179 7.373595 8.331919 27 C 6.083945 9.112563 10.084680 8.707700 9.671469 28 C 6.769446 9.318169 9.958139 9.179397 10.147343 29 C 6.299592 8.510727 8.758872 8.431551 9.386547 30 C 4.982651 7.373012 7.549914 7.046597 8.000638 31 C 8.200848 10.565290 11.211881 10.607805 11.575437 32 H 7.357629 6.845271 5.439189 4.589615 3.644749 33 H 7.422591 7.292234 2.747337 4.936494 4.594796 34 H 3.026721 2.593130 4.475473 2.434413 2.787913 35 H 6.189547 2.682099 4.492987 6.019789 6.367408 36 H 3.735866 5.601371 3.072174 3.328581 4.060265 37 H 2.447283 6.568892 8.109401 5.294507 6.158280 38 H 4.436490 8.158617 9.397637 7.228462 8.158789 39 H 6.782577 9.924044 11.104960 9.500518 10.454096 40 H 7.123269 8.923144 8.888323 9.048146 9.982966 41 H 4.915906 6.878554 6.613196 6.597485 7.520617 42 H 5.280938 6.500692 2.262593 3.352368 3.521168 43 H 4.705721 6.982293 3.837321 2.602944 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625575 6.152776 0.000000 10 N 15.692310 14.241990 13.681329 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821256 15.423182 12 C 1.321408 2.200126 1.341515 7.201591 14.609842 13 C 3.610147 2.432269 1.452609 4.906810 12.360004 14 C 4.482826 2.875966 2.439845 3.780508 11.382385 15 C 4.939931 3.754930 3.294223 3.592555 10.950868 16 C 5.566980 4.248851 4.218078 4.001612 11.076309 17 C 6.188339 5.228525 5.172214 4.759789 11.240941 18 C 6.480287 5.909374 5.551280 4.993210 11.045354 19 C 5.720175 5.397862 4.773857 4.965391 11.291325 20 C 4.790547 4.292768 3.550324 4.489893 11.404077 21 C 5.789272 4.341409 3.766941 2.407523 9.951613 22 C 7.091374 5.398181 5.049641 1.301142 8.877149 23 C 9.195588 7.255110 7.183476 2.306171 7.770788 24 C 9.307858 7.569488 7.258463 1.376669 6.866862 25 C 10.636314 8.983056 8.586945 2.458409 5.391224 26 C 11.812563 10.040198 9.744163 3.736380 4.832167 27 C 13.047314 11.342771 10.980884 4.875602 3.509407 28 C 13.224807 11.694981 11.193742 5.074081 2.595322 29 C 12.192998 10.809217 10.209114 4.227291 3.511381 30 C 10.865992 9.435928 8.869647 2.843754 4.834318 31 C 14.584236 13.101580 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177895 33 H 2.148646 3.228254 2.129892 7.348102 14.530736 34 H 5.852543 4.211130 4.460618 4.124716 11.207386 35 H 7.527390 6.992457 6.631714 5.388858 10.716026 36 H 6.043892 4.889515 4.045172 2.564759 9.716890 37 H 10.054818 8.032608 8.076625 3.348709 7.733639 38 H 11.852750 9.950849 9.786003 4.090286 5.633831 39 H 13.956581 12.179328 11.879756 5.838745 3.489605 40 H 12.511708 11.286185 10.589265 4.860621 3.493034 41 H 10.090120 8.811873 8.149832 2.474774 5.651827 42 H 3.932299 3.306860 2.067298 4.960680 12.152914 43 H 4.154914 2.790444 2.084614 5.115222 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615592 1.517734 0.000000 15 C 4.680077 4.131109 2.687288 1.565050 0.000000 16 C 5.075386 5.051982 3.896607 2.591103 1.482716 17 C 5.831792 5.769906 4.997884 3.828723 2.454721 18 C 6.420059 5.923752 5.313462 4.369764 2.813792 19 C 5.880941 5.002115 4.510773 3.882131 2.425419 20 C 4.915469 3.924074 3.181873 2.683270 1.472571 21 C 5.488504 4.801286 2.599133 1.471723 1.581688 22 C 6.617465 6.182493 3.884518 2.622741 2.681130 23 C 8.507602 8.410274 6.087728 4.796096 4.887177 24 C 8.803024 8.386415 6.042509 4.837521 4.723851 25 C 10.203478 9.658051 7.322803 6.191117 5.953964 26 C 11.288787 10.873957 8.488794 7.335695 7.193070 27 C 12.581047 12.067117 9.696141 8.585979 8.361292 28 C 12.892432 12.178948 9.888080 8.853125 8.484813 29 C 11.961971 11.113194 8.913061 7.937717 7.470609 30 C 10.597490 9.809867 7.586692 6.568783 6.139922 31 C 14.289503 13.516043 11.248590 10.248156 9.840709 32 H 1.080144 3.134436 4.462587 4.877955 5.452579 33 H 3.148549 1.079562 2.878652 4.062487 4.430541 34 H 5.123561 5.452535 4.160391 2.760434 2.221622 35 H 7.487775 6.976901 6.342147 5.359619 3.797980 36 H 5.964512 4.904565 2.758848 2.181697 2.211475 37 H 9.279816 9.333723 7.032226 5.737960 5.863567 38 H 11.218082 10.984303 8.576764 7.390338 7.387660 39 H 13.432846 13.002692 10.603216 9.479042 9.310664 40 H 12.389238 11.395552 9.305761 8.417707 7.852795 41 H 9.921514 9.004408 6.888216 5.944430 5.410479 42 H 4.144099 2.666177 1.086697 2.175199 2.895943 43 H 3.901871 3.177173 1.093293 2.121453 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413277 1.451917 0.000000 19 C 2.762596 2.373864 1.346872 0.000000 20 C 2.441978 2.733556 2.354440 1.332755 0.000000 21 C 2.640372 3.725797 4.038883 3.620617 2.644910 22 C 3.104067 4.127122 4.621833 4.560546 3.864020 23 C 4.749567 5.578052 6.285487 6.595047 6.128450 24 C 4.827636 5.531226 5.927205 6.117654 5.736734 25 C 6.067560 6.585371 6.785194 7.002209 6.782388 26 C 7.181500 7.699382 8.009394 8.322484 8.108994 27 C 8.371945 8.778214 8.951771 9.268463 9.156060 28 C 8.607297 8.896280 8.841114 9.080301 9.073094 29 C 7.711407 7.960759 7.756738 7.893864 7.915859 30 C 6.402117 6.756019 6.652898 6.765536 6.684013 31 C 9.965136 10.178206 10.037246 10.281072 10.346889 32 H 5.610198 6.297446 7.014696 6.626611 5.763076 33 H 5.521695 6.145504 6.050632 4.955789 3.930044 34 H 1.082012 2.111381 3.399327 3.844321 3.429383 35 H 3.304368 2.190440 1.088166 2.158680 3.326667 36 H 3.480047 4.378073 4.351449 3.677947 2.713037 37 H 5.576297 6.349215 7.144625 7.560291 7.137610 38 H 7.277506 7.886029 8.378739 8.743508 8.450270 39 H 9.256180 9.672175 9.917147 10.284062 10.163964 40 H 8.173677 8.321165 7.930531 7.993063 8.107846 41 H 5.810676 6.126954 5.869593 5.857341 5.793976 42 H 4.299663 5.241499 5.259023 4.250289 2.948869 43 H 4.684331 5.885544 6.293554 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031939 2.508899 1.400121 27 C 7.277329 5.973774 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212488 4.271560 2.795903 29 C 6.486395 5.518877 4.950486 3.764434 2.421399 30 C 5.127039 4.133963 3.767925 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707285 4.231643 32 H 6.315474 7.332218 9.050942 9.467977 10.897943 33 H 5.015753 6.466230 8.799926 8.613831 9.790028 34 H 2.970565 3.095088 4.331103 4.712693 6.045207 35 H 4.853031 5.237666 6.648685 6.199391 6.863614 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931871 3.482663 1.080052 2.210128 2.943447 38 H 6.288647 4.841479 2.741019 2.737981 2.161617 39 H 8.219778 6.866637 5.076042 4.654665 3.404962 40 H 6.946888 6.154676 5.889919 4.632301 3.404502 41 H 4.474345 3.737274 4.031198 2.675347 2.145878 42 H 2.759203 4.155283 6.490845 6.216831 7.364725 43 H 3.071441 4.103668 6.084772 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243895 13.624963 12.745111 11.370414 33 H 11.060636 12.184815 12.180467 11.044715 9.796928 34 H 7.015349 8.278874 8.687536 7.934725 6.606618 35 H 8.041351 8.861640 8.658161 7.583775 6.612772 36 H 6.244967 7.312050 7.310663 6.236734 4.949918 37 H 2.926050 4.256373 5.285692 5.303282 4.303268 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609153 9.727353 9.769076 8.696824 7.431335 43 H 8.483094 9.704564 9.980988 9.093760 7.780778 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469374 4.163579 0.000000 34 H 10.076737 5.522953 6.069676 0.000000 35 H 9.764785 8.052897 7.048860 4.189955 0.000000 36 H 8.628128 6.888605 4.887023 3.979837 5.095587 37 H 6.626175 9.743991 9.777927 5.031115 7.448086 38 H 4.584320 11.783610 11.265954 6.951148 8.482860 39 H 2.673876 14.058048 13.157512 9.082827 9.814658 40 H 2.675495 13.214888 11.231988 8.519248 7.681368 41 H 4.599063 10.739679 8.923919 6.167829 5.861568 42 H 11.075948 5.193387 2.573587 4.777063 6.232674 43 H 11.342326 4.808165 3.534782 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585489 2.283918 0.000000 39 H 8.303449 4.712079 2.456257 0.000000 40 H 6.566190 6.320935 4.954723 4.299458 0.000000 41 H 4.166720 4.772102 4.293532 4.954555 2.478842 42 H 2.497741 7.499049 8.825637 10.684809 8.972538 43 H 3.210394 6.966715 8.492529 10.558839 9.547284 41 42 43 41 H 0.000000 42 H 6.632698 0.000000 43 H 7.177273 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910113474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569161572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000053 0.000045 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1800 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2148 375. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000000308 0.000000124 2 9 -0.000000190 -0.000001708 0.000000029 3 9 -0.000001130 0.000000842 -0.000000121 4 8 0.000001115 0.000000407 0.000000178 5 1 0.000001115 0.000000667 0.000000112 6 7 -0.000000224 0.000001349 0.000000138 7 7 0.000000883 0.000001020 -0.000000150 8 7 0.000000041 0.000001379 0.000000096 9 7 0.000000176 0.000000040 0.000000051 10 7 -0.000000924 -0.000001072 -0.000000047 11 6 0.000000684 0.000001005 -0.000000225 12 6 0.000000134 0.000001581 -0.000000103 13 6 0.000000148 0.000001415 0.000000138 14 6 0.000000070 0.000000284 -0.000000173 15 6 0.000000121 0.000000253 0.000000482 16 6 -0.000000126 -0.000000702 -0.000000087 17 6 -0.000000460 -0.000001305 -0.000000066 18 6 -0.000000870 -0.000000346 0.000000004 19 6 -0.000001753 -0.000001117 0.000000101 20 6 -0.000001094 0.000000565 -0.000000410 21 6 -0.000000018 0.000000661 -0.000000353 22 6 0.000000245 0.000000083 0.000000059 23 6 0.000001032 -0.000000640 0.000000152 24 6 0.000000422 -0.000000398 -0.000000029 25 6 0.000000190 -0.000000557 -0.000000007 26 6 0.000000596 -0.000000860 0.000000173 27 6 0.000000303 -0.000001056 -0.000000045 28 6 -0.000000409 -0.000000688 0.000000065 29 6 -0.000000711 -0.000000577 -0.000000121 30 6 -0.000000508 -0.000000262 0.000000016 31 6 -0.000000501 -0.000001061 -0.000000018 32 1 0.000000926 0.000000872 0.000000083 33 1 -0.000000649 0.000001837 -0.000000049 34 1 0.000000523 -0.000000760 0.000000022 35 1 -0.000001499 -0.000001487 -0.000000066 36 1 -0.000000422 0.000000702 0.000000008 37 1 0.000001494 -0.000000734 0.000000087 38 1 0.000001144 -0.000000777 0.000000052 39 1 0.000000636 -0.000001089 0.000000031 40 1 -0.000001299 -0.000000515 -0.000000058 41 1 -0.000000804 -0.000000261 -0.000000008 42 1 -0.000000318 0.000001557 -0.000000050 43 1 0.000000580 0.000001760 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000092 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 98 DE= 7.73D-12 DEPred=-5.07D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00257 0.00385 0.00929 0.01019 Eigenvalues --- 0.01267 0.01403 0.01546 0.01707 0.01822 Eigenvalues --- 0.01889 0.01931 0.01967 0.02056 0.02102 Eigenvalues --- 0.02131 0.02155 0.02163 0.02200 0.02207 Eigenvalues --- 0.02216 0.02230 0.02267 0.02322 0.02371 Eigenvalues --- 0.02488 0.02530 0.02580 0.02653 0.03023 Eigenvalues --- 0.03441 0.03636 0.04778 0.05153 0.05505 Eigenvalues --- 0.05792 0.05863 0.06403 0.06825 0.07382 Eigenvalues --- 0.08076 0.08540 0.09238 0.10451 0.11986 Eigenvalues --- 0.13011 0.15083 0.15816 0.15864 0.15936 Eigenvalues --- 0.15997 0.16006 0.16013 0.16061 0.16232 Eigenvalues --- 0.16536 0.17538 0.18679 0.20921 0.21049 Eigenvalues --- 0.22014 0.22586 0.22902 0.23216 0.23873 Eigenvalues --- 0.23922 0.24430 0.24768 0.24923 0.24992 Eigenvalues --- 0.25054 0.25483 0.25989 0.27024 0.28066 Eigenvalues --- 0.29317 0.30110 0.30976 0.31073 0.32959 Eigenvalues --- 0.33257 0.33685 0.34335 0.34910 0.34975 Eigenvalues --- 0.35188 0.35230 0.35312 0.35406 0.35409 Eigenvalues --- 0.35459 0.35624 0.35644 0.35807 0.35883 Eigenvalues --- 0.36059 0.36755 0.36888 0.40381 0.42193 Eigenvalues --- 0.42557 0.43446 0.44065 0.45870 0.46381 Eigenvalues --- 0.46642 0.47688 0.48237 0.49117 0.49965 Eigenvalues --- 0.50588 0.51698 0.52525 0.52848 0.53938 Eigenvalues --- 0.54539 0.56559 0.57963 0.58341 0.61813 Eigenvalues --- 0.64239 0.68212 1.28254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.25595064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55130 0.44870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 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-0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.923793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678185 5.265779 7.283569 2 9 0 -1.111011 8.030007 3.892778 3 9 0 3.897595 9.709770 3.962310 4 8 0 3.114817 5.645534 4.846765 5 1 0 3.305219 5.419892 3.914583 6 7 0 5.271686 7.433088 0.934575 7 7 0 4.407513 6.016294 2.458069 8 7 0 4.979572 7.079152 3.073174 9 7 0 2.051282 7.512392 8.467070 10 7 0 -0.486789 9.388464 15.400578 11 6 0 4.606355 6.279141 1.178534 12 6 0 5.483537 7.910204 2.148494 13 6 0 4.950067 7.183750 4.521712 14 6 0 3.545547 6.938745 5.042110 15 6 0 2.435120 8.036278 4.933713 16 6 0 1.072692 7.564833 4.587331 17 6 0 0.123250 8.443641 4.216094 18 6 0 0.363709 9.863863 4.398344 19 6 0 1.651391 10.255469 4.347539 20 6 0 2.672415 9.404199 4.442846 21 6 0 3.087081 7.561459 6.294310 22 6 0 2.307760 6.889516 7.353870 23 6 0 1.028145 5.482498 8.855843 24 6 0 1.325795 6.727925 9.335113 25 6 0 0.937907 7.282066 10.646777 26 6 0 0.400859 6.469993 11.652986 27 6 0 0.030706 7.006956 12.875393 28 6 0 0.199835 8.375819 13.111737 29 6 0 0.742293 9.196085 12.116961 30 6 0 1.107089 8.648736 10.896915 31 6 0 -0.179934 8.936380 14.377792 32 1 0 4.258721 5.613548 0.402101 33 1 0 5.981539 8.834233 2.400720 34 1 0 0.846884 6.508621 4.651963 35 1 0 -0.458160 10.489149 4.741352 36 1 0 3.722797 8.338672 6.706018 37 1 0 0.461506 4.693809 9.328499 38 1 0 0.278810 5.404574 11.491291 39 1 0 -0.383046 6.371472 13.650053 40 1 0 0.873956 10.256041 12.302680 41 1 0 1.528069 9.277146 10.121269 42 1 0 5.324964 8.165695 4.797659 43 1 0 5.599274 6.415108 4.949509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188259 0.000000 3 F 5.975417 5.283235 0.000000 4 O 2.854144 4.945040 4.232378 0.000000 5 H 3.744470 5.129938 4.330847 0.977819 0.000000 6 N 7.610532 7.060177 4.029713 4.811721 4.098829 7 N 5.594458 6.047110 4.020513 2.741240 1.921505 8 N 5.649327 6.218607 2.980166 2.945878 2.502912 9 N 2.566544 5.584995 5.341367 4.209855 5.164886 10 N 9.357857 11.604504 12.253981 11.762826 12.730160 11 C 6.846352 6.566653 4.474480 4.010245 3.149164 12 C 6.916841 6.822385 3.007255 4.245024 3.750439 13 C 4.691660 6.152103 2.793099 2.416591 2.487031 14 C 3.363034 4.918877 2.994743 1.376983 1.906826 15 C 3.710855 3.695758 2.425497 2.487008 2.939587 16 C 3.594715 2.338236 3.601595 2.814479 3.168207 17 C 4.682524 1.341278 3.989132 4.144469 4.399874 18 C 5.585226 2.406953 3.564018 5.056083 5.351204 19 C 5.789473 3.576361 2.343421 4.862340 5.128879 20 C 5.117101 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859102 3.272675 2.401442 3.208892 22 C 1.742937 4.996786 4.688719 2.912800 3.870841 23 C 1.715099 5.974764 7.074620 4.522553 5.441051 24 C 2.543793 6.103478 6.661273 4.951509 5.917027 25 C 3.990563 7.097463 7.702960 6.407598 7.375248 26 C 4.708875 8.058550 9.048194 7.373598 8.331920 27 C 6.083945 9.112493 10.084696 8.707703 9.671470 28 C 6.769447 9.318107 9.958156 9.179398 10.147342 29 C 6.299593 8.510679 8.758889 8.431550 9.386544 30 C 4.982652 7.372972 7.549931 7.046596 8.000635 31 C 8.200849 10.565223 11.211897 10.607805 11.575436 32 H 7.357629 6.845299 5.439167 4.589616 3.644750 33 H 7.422596 7.292275 2.747353 4.936500 4.594800 34 H 3.026726 2.593131 4.475468 2.434417 2.787915 35 H 6.189542 2.682102 4.492988 6.019791 6.367411 36 H 3.735863 5.601366 3.072198 3.328582 4.060265 37 H 2.447283 6.568873 8.109412 5.294505 6.158278 38 H 4.436490 8.158548 9.397653 7.228467 8.158792 39 H 6.782577 9.923966 11.104976 9.500522 10.454099 40 H 7.123270 8.923103 8.888340 9.048144 9.982963 41 H 4.915907 6.878532 6.613214 6.597482 7.520613 42 H 5.280934 6.500692 2.262600 3.352369 3.521168 43 H 4.705713 6.982299 3.837326 2.602946 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625574 6.152779 0.000000 10 N 15.692316 14.241990 13.681334 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423183 12 C 1.321408 2.200126 1.341515 7.201599 14.609853 13 C 3.610147 2.432271 1.452609 4.906812 12.360012 14 C 4.482831 2.875964 2.439846 3.780509 11.382387 15 C 4.939944 3.754928 3.294226 3.592548 10.950856 16 C 5.567004 4.248854 4.218088 4.001595 11.076278 17 C 6.188374 5.228535 5.172229 4.759761 11.240886 18 C 6.480324 5.909383 5.551295 4.993181 11.045294 19 C 5.720201 5.397862 4.773864 4.965372 11.291288 20 C 4.790559 4.292762 3.550326 4.489891 11.404066 21 C 5.789278 4.341408 3.766942 2.407524 9.951614 22 C 7.091380 5.398179 5.049643 1.301142 8.877149 23 C 9.195593 7.255107 7.183476 2.306171 7.770789 24 C 9.307864 7.569487 7.258465 1.376669 6.866863 25 C 10.636320 8.983055 8.586948 2.458409 5.391224 26 C 11.812571 10.040200 9.744170 3.736382 4.832167 27 C 13.047322 11.342773 10.980892 4.875603 3.509407 28 C 13.224813 11.694980 11.193747 5.074081 2.595322 29 C 12.193003 10.809214 10.209114 4.227290 3.511381 30 C 10.865997 9.435924 8.869647 2.843752 4.834318 31 C 14.584243 13.101579 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177892 33 H 2.148646 3.228254 2.129892 7.348114 14.530752 34 H 5.852562 4.211132 4.460626 4.124703 11.207360 35 H 7.527429 6.992466 6.631728 5.388818 10.715943 36 H 6.043897 4.889514 4.045173 2.564762 9.716896 37 H 10.054821 8.032605 8.076624 3.348709 7.733640 38 H 11.852761 9.950854 9.786014 4.090290 5.633830 39 H 13.956590 12.179332 11.879766 5.838747 3.489605 40 H 12.511711 11.286180 10.589263 4.860619 3.493034 41 H 10.090122 8.811866 8.149827 2.474769 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152923 43 H 4.154912 2.790451 2.084614 5.115224 12.454150 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615598 1.517734 0.000000 15 C 4.680082 4.131124 2.687286 1.565049 0.000000 16 C 5.075400 5.052005 3.896609 2.591104 1.482717 17 C 5.831815 5.769939 4.997888 3.828724 2.454722 18 C 6.420082 5.923786 5.313464 4.369765 2.813793 19 C 5.880952 5.002141 4.510771 3.882128 2.425415 20 C 4.915470 3.924090 3.181872 2.683271 1.472571 21 C 5.488506 4.801293 2.599131 1.471723 1.581687 22 C 6.617467 6.182499 3.884517 2.622742 2.681128 23 C 8.507603 8.410280 6.087727 4.796095 4.887175 24 C 8.803026 8.386423 6.042511 4.837522 4.723845 25 C 10.203480 9.658060 7.322807 6.191118 5.953955 26 C 11.288790 10.873969 8.488805 7.335699 7.193059 27 C 12.581050 12.067129 9.696151 8.585982 8.361280 28 C 12.892433 12.178957 9.888086 8.853127 8.484802 29 C 11.961970 11.113200 8.913061 7.937716 7.470600 30 C 10.597489 9.809872 7.586690 6.568782 6.139915 31 C 14.289504 13.516053 11.248597 10.248157 9.840698 32 H 1.080144 3.134436 4.462588 4.877955 5.452581 33 H 3.148550 1.079562 2.878652 4.062495 4.430561 34 H 5.123573 5.452553 4.160393 2.760435 2.221623 35 H 7.487800 6.976935 6.342146 5.359616 3.797979 36 H 5.964514 4.904571 2.758845 2.181698 2.211475 37 H 9.279816 9.333727 7.032224 5.737959 5.863565 38 H 11.218088 10.984317 8.576779 7.390345 7.387651 39 H 13.432850 13.002706 10.603230 9.479047 9.310652 40 H 12.389236 11.395556 9.305757 8.417704 7.852787 41 H 9.921512 9.004410 6.888208 5.944426 5.410475 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901875 3.177167 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725791 4.038875 3.620610 2.644912 22 C 3.104060 4.127109 4.621819 4.560536 3.864022 23 C 4.749558 5.578035 6.285471 6.595036 6.128451 24 C 4.827619 5.531198 5.927175 6.117636 5.736733 25 C 6.067538 6.585333 6.785153 7.002184 6.782384 26 C 7.181471 7.699332 8.009343 8.322452 8.108986 27 C 8.371914 8.778160 8.951714 9.268428 9.156050 28 C 8.607269 8.896231 8.841061 9.080268 9.073086 29 C 7.711386 7.960721 7.756694 7.893837 7.915853 30 C 6.402100 6.755987 6.652862 6.765513 6.684009 31 C 9.965106 10.178154 10.037189 10.281037 10.346879 32 H 5.610209 6.297467 7.014717 6.626619 5.763074 33 H 5.521722 6.145542 6.050673 4.955825 3.930069 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351442 3.677942 2.713043 37 H 5.576290 6.349200 7.144610 7.560281 7.137611 38 H 7.277475 7.885977 8.378686 8.743475 8.450262 39 H 9.256145 9.672115 9.917085 10.284023 10.163953 40 H 8.173660 8.321131 7.930491 7.993039 8.107841 41 H 5.810667 6.126935 5.869570 5.857327 5.793976 42 H 4.299662 5.241498 5.259019 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315475 7.332218 9.050942 9.467977 10.897942 33 H 5.015763 6.466240 8.799934 8.613842 9.790040 34 H 2.970565 3.095083 4.331096 4.712679 6.045188 35 H 4.853018 5.237645 6.648661 6.199350 6.863558 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219782 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889922 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155282 6.490845 6.216834 7.364730 43 H 3.071437 4.103666 6.084770 6.131394 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624960 12.745108 11.370412 33 H 11.060653 12.184832 12.180481 11.044726 9.796938 34 H 7.015323 8.278846 8.687513 7.934708 6.606605 35 H 8.041282 8.861562 8.658087 7.583713 6.612721 36 H 6.244976 7.312058 7.310669 6.236735 4.949918 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727366 9.769084 8.696825 7.431334 43 H 8.483109 9.704580 9.980997 9.093760 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076712 5.522962 6.069698 0.000000 35 H 9.764706 8.052921 7.048902 4.189956 0.000000 36 H 8.628133 6.888605 4.887032 3.979837 5.095573 37 H 6.626176 9.743990 9.777933 5.031109 7.448065 38 H 4.584320 11.783612 11.265974 6.951118 8.482789 39 H 2.673876 14.058047 13.157531 9.082795 9.814574 40 H 2.675495 13.214884 11.231997 8.519235 7.681312 41 H 4.599063 10.739676 8.923925 6.167824 5.861533 42 H 11.075957 5.193386 2.573586 4.777062 6.232667 43 H 11.342336 4.808170 3.534772 4.762613 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283908 0.000000 39 H 8.303460 4.712075 2.456257 0.000000 40 H 6.566188 6.320940 4.954723 4.299458 0.000000 41 H 4.166714 4.772108 4.293533 4.954555 2.478841 42 H 2.497738 7.499048 8.825655 10.684826 8.972534 43 H 3.210387 6.966712 8.492552 10.558860 9.547279 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177261 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913488997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572537065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000035 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2089 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001130 -0.000000267 0.000000031 2 9 -0.000000271 -0.000001787 -0.000000020 3 9 -0.000001134 0.000000836 -0.000000011 4 8 0.000000995 0.000000424 0.000000015 5 1 0.000001110 0.000000505 0.000000090 6 7 -0.000000033 0.000001458 0.000000005 7 7 0.000000875 0.000000945 -0.000000014 8 7 0.000000229 0.000001391 0.000000036 9 7 0.000000087 -0.000000093 0.000000142 10 7 -0.000000785 -0.000001150 -0.000000086 11 6 0.000000636 0.000001045 0.000000027 12 6 -0.000000252 0.000001580 -0.000000069 13 6 0.000000232 0.000001372 -0.000000063 14 6 0.000000263 0.000000575 -0.000000010 15 6 -0.000000297 0.000000175 -0.000000088 16 6 -0.000000006 -0.000000609 0.000000064 17 6 -0.000000412 -0.000001194 0.000000019 18 6 -0.000001290 -0.000001097 -0.000000085 19 6 -0.000001232 -0.000000202 -0.000000090 20 6 -0.000000959 0.000000062 -0.000000038 21 6 0.000000008 0.000000466 0.000000002 22 6 0.000000350 0.000000086 0.000000033 23 6 0.000001095 -0.000000428 0.000000068 24 6 0.000000485 -0.000000318 0.000000050 25 6 0.000000188 -0.000000521 0.000000006 26 6 0.000000717 -0.000000730 -0.000000087 27 6 0.000000378 -0.000001154 0.000000026 28 6 -0.000000289 -0.000000907 -0.000000173 29 6 -0.000000709 -0.000000425 -0.000000268 30 6 -0.000000574 -0.000000560 -0.000000097 31 6 -0.000000808 -0.000000772 0.000000451 32 1 0.000000976 0.000000864 0.000000039 33 1 -0.000000714 0.000001854 -0.000000056 34 1 0.000000536 -0.000000730 0.000000047 35 1 -0.000001548 -0.000001385 -0.000000118 36 1 -0.000000382 0.000000821 -0.000000018 37 1 0.000001494 -0.000000791 0.000000094 38 1 0.000001208 -0.000000828 0.000000114 39 1 0.000000719 -0.000001124 0.000000145 40 1 -0.000001374 -0.000000445 -0.000000041 41 1 -0.000000903 -0.000000216 -0.000000050 42 1 -0.000000324 0.000001577 -0.000000035 43 1 0.000000586 0.000001698 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 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 0.000000462 RMS 0.000000088 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 99 DE= -2.05D-11 DEPred=-2.92D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00246 0.00393 0.00949 0.01027 Eigenvalues --- 0.01271 0.01397 0.01561 0.01708 0.01821 Eigenvalues --- 0.01889 0.01921 0.01967 0.02057 0.02102 Eigenvalues --- 0.02132 0.02156 0.02163 0.02200 0.02207 Eigenvalues --- 0.02217 0.02230 0.02270 0.02354 0.02382 Eigenvalues --- 0.02492 0.02531 0.02580 0.02651 0.03029 Eigenvalues --- 0.03499 0.03688 0.04731 0.05002 0.05500 Eigenvalues --- 0.05776 0.05836 0.06369 0.06849 0.07414 Eigenvalues --- 0.08123 0.08684 0.09236 0.10413 0.11895 Eigenvalues --- 0.13070 0.15143 0.15816 0.15879 0.15954 Eigenvalues --- 0.16000 0.16007 0.16018 0.16061 0.16203 Eigenvalues --- 0.16557 0.17575 0.18447 0.20903 0.21541 Eigenvalues --- 0.22012 0.22588 0.22909 0.23454 0.23898 Eigenvalues --- 0.23974 0.24573 0.24702 0.24933 0.25013 Eigenvalues --- 0.25143 0.25572 0.25992 0.27046 0.27865 Eigenvalues --- 0.29579 0.30146 0.30982 0.31525 0.33026 Eigenvalues --- 0.33310 0.33706 0.34389 0.34951 0.35003 Eigenvalues --- 0.35226 0.35259 0.35335 0.35408 0.35418 Eigenvalues --- 0.35460 0.35618 0.35650 0.35823 0.35909 Eigenvalues --- 0.36059 0.36796 0.36994 0.40477 0.42353 Eigenvalues --- 0.42560 0.42953 0.44821 0.45876 0.46641 Eigenvalues --- 0.46801 0.47719 0.48260 0.49649 0.50177 Eigenvalues --- 0.50777 0.51537 0.52527 0.53110 0.54273 Eigenvalues --- 0.54500 0.56555 0.57905 0.58356 0.61896 Eigenvalues --- 0.64224 0.67976 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.72548284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40738 0.59262 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 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.127298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265793 7.283557 2 9 0 -1.111009 8.030006 3.892739 3 9 0 3.897595 9.709775 3.962315 4 8 0 3.114812 5.645538 4.846767 5 1 0 3.305226 5.419891 3.914589 6 7 0 5.271695 7.433080 0.934585 7 7 0 4.407535 6.016282 2.458082 8 7 0 4.979578 7.079150 3.073185 9 7 0 2.051273 7.512396 8.467070 10 7 0 -0.486751 9.388448 15.400601 11 6 0 4.606379 6.279126 1.178546 12 6 0 5.483536 7.910204 2.148503 13 6 0 4.950063 7.183754 4.521722 14 6 0 3.545540 6.938749 5.042111 15 6 0 2.435113 8.036281 4.933704 16 6 0 1.072688 7.564835 4.587311 17 6 0 0.123249 8.443641 4.216066 18 6 0 0.363705 9.863864 4.398317 19 6 0 1.651387 10.255471 4.347523 20 6 0 2.672410 9.404202 4.442839 21 6 0 3.087066 7.561465 6.294307 22 6 0 2.307742 6.889523 7.353865 23 6 0 1.028117 5.482509 8.855834 24 6 0 1.325781 6.727931 9.335110 25 6 0 0.937904 7.282067 10.646779 26 6 0 0.400868 6.469990 11.652992 27 6 0 0.030725 7.006949 12.875404 28 6 0 0.199853 8.375811 13.111750 29 6 0 0.742299 9.196081 12.116971 30 6 0 1.107084 8.648738 10.896919 31 6 0 -0.179905 8.936368 14.377811 32 1 0 4.258756 5.613526 0.402115 33 1 0 5.981525 8.834241 2.400727 34 1 0 0.846881 6.508623 4.651941 35 1 0 -0.458168 10.489149 4.741317 36 1 0 3.722778 8.338680 6.706017 37 1 0 0.461471 4.693825 9.328488 38 1 0 0.278822 5.404571 11.491295 39 1 0 -0.383017 6.371461 13.650066 40 1 0 0.873961 10.256037 12.302692 41 1 0 1.528055 9.277150 10.121271 42 1 0 5.324958 8.165700 4.797667 43 1 0 5.599268 6.415114 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975413 5.283236 0.000000 4 O 2.854146 4.945040 4.232379 0.000000 5 H 3.744472 5.129942 4.330853 0.977819 0.000000 6 N 7.610529 7.060163 4.029719 4.811717 4.098824 7 N 5.594461 6.047120 4.020528 2.741241 1.921505 8 N 5.649330 6.218604 2.980172 2.945877 2.502910 9 N 2.566544 5.585020 5.341367 4.209854 5.164887 10 N 9.357857 11.604566 12.253984 11.762825 12.730161 11 C 6.846352 6.566654 4.474494 4.010243 3.149161 12 C 6.916838 6.822370 3.007254 4.245020 3.750434 13 C 4.691665 6.152102 2.793100 2.416591 2.487029 14 C 3.363036 4.918877 2.994743 1.376983 1.906827 15 C 3.710850 3.695758 2.425497 2.487007 2.939590 16 C 3.594707 2.338236 3.601595 2.814478 3.168211 17 C 4.682514 1.341278 3.989132 4.144468 4.399879 18 C 5.585216 2.406953 3.564018 5.056083 5.351209 19 C 5.789465 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996794 4.688717 2.912800 3.870841 23 C 1.715099 5.974773 7.074617 4.522554 5.441052 24 C 2.543793 6.103503 6.661272 4.951508 5.917028 25 C 3.990563 7.097501 7.702960 6.407597 7.375249 26 C 4.708874 8.058594 9.048194 7.373595 8.331919 27 C 6.083944 9.112545 10.084697 8.707700 9.671469 28 C 6.769446 9.318160 9.958158 9.179397 10.147343 29 C 6.299593 8.510727 8.758892 8.431550 9.386547 30 C 4.982651 7.373012 7.549933 7.046597 8.000638 31 C 8.200849 10.565282 11.211900 10.607805 11.575437 32 H 7.357628 6.845305 5.439184 4.589615 3.644748 33 H 7.422593 7.292251 2.747341 4.936495 4.594795 34 H 3.026721 2.593131 4.475468 2.434416 2.787917 35 H 6.189530 2.682102 4.492988 6.019790 6.367416 36 H 3.735866 5.601367 3.072192 3.328581 4.060265 37 H 2.447283 6.568878 8.109409 5.294506 6.158280 38 H 4.436489 8.158590 9.397651 7.228462 8.158788 39 H 6.782577 9.924021 11.104977 9.500518 10.454096 40 H 7.123270 8.923151 8.888344 9.048146 9.982967 41 H 4.915906 6.878564 6.613216 6.597485 7.520617 42 H 5.280939 6.500691 2.262597 3.352369 3.521167 43 H 4.705721 6.982299 3.837325 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625577 6.152777 0.000000 10 N 15.692316 14.241992 13.681330 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423187 12 C 1.321408 2.200126 1.341515 7.201595 14.609847 13 C 3.610147 2.432270 1.452609 4.906807 12.360001 14 C 4.482828 2.875967 2.439846 3.780509 11.382386 15 C 4.939940 3.754937 3.294228 3.592556 10.950871 16 C 5.566994 4.248863 4.218086 4.001613 11.076310 17 C 6.188364 5.228546 5.172228 4.759783 11.240934 18 C 6.480318 5.909396 5.551296 4.993200 11.045341 19 C 5.720199 5.397877 4.773868 4.965384 11.291319 20 C 4.790558 4.292775 3.550330 4.489897 11.404083 21 C 5.789276 4.341412 3.766943 2.407524 9.951614 22 C 7.091377 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255110 7.183477 2.306171 7.770789 24 C 9.307862 7.569489 7.258463 1.376669 6.866863 25 C 10.636318 8.983057 8.586946 2.458409 5.391225 26 C 11.812567 10.040199 9.744164 3.736381 4.832167 27 C 13.047318 11.342772 10.980886 4.875602 3.509408 28 C 13.224812 11.694982 11.193743 5.074081 2.595322 29 C 12.193004 10.809219 10.209113 4.227291 3.511381 30 C 10.865998 9.435930 8.869647 2.843753 4.834318 31 C 14.584243 13.101582 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177901 33 H 2.148646 3.228254 2.129892 7.348106 14.530742 34 H 5.852549 4.211137 4.460622 4.124722 11.207394 35 H 7.527423 6.992479 6.631729 5.388839 10.716002 36 H 6.043897 4.889517 4.045174 2.564758 9.716889 37 H 10.054819 8.032608 8.076625 3.348709 7.733639 38 H 11.852753 9.950850 9.786005 4.090287 5.633831 39 H 13.956585 12.179329 11.879759 5.838746 3.489605 40 H 12.511715 11.286187 10.589264 4.860620 3.493034 41 H 10.090126 8.811875 8.149830 2.474772 5.651828 42 H 3.932299 3.306860 2.067298 4.960679 12.152912 43 H 4.154914 2.790446 2.084614 5.115214 12.454129 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680086 4.131117 2.687286 1.565049 0.000000 16 C 5.075401 5.051994 3.896609 2.591104 1.482717 17 C 5.831819 5.769926 4.997888 3.828724 2.454722 18 C 6.420090 5.923776 5.313464 4.369765 2.813793 19 C 5.880962 5.002133 4.510772 3.882128 2.425415 20 C 4.915480 3.924084 3.181873 2.683270 1.472571 21 C 5.488508 4.801290 2.599131 1.471723 1.581687 22 C 6.617468 6.182496 3.884516 2.622742 2.681130 23 C 8.507603 8.410277 6.087727 4.796096 4.887176 24 C 8.803027 8.386419 6.042508 4.837521 4.723851 25 C 10.203482 9.658055 7.322801 6.191118 5.953965 26 C 11.288789 10.873961 8.488795 7.335696 7.193069 27 C 12.581050 12.067121 9.696141 8.585980 8.361292 28 C 12.892436 12.178952 9.888077 8.853126 8.484816 29 C 11.961976 11.113197 8.913055 7.937717 7.470614 30 C 10.597495 9.809870 7.586686 6.568783 6.139926 31 C 14.289508 13.516048 11.248587 10.248156 9.840712 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062489 4.430548 34 H 5.123569 5.452540 4.160392 2.760435 2.221623 35 H 7.487808 6.976925 6.342146 5.359617 3.797979 36 H 5.964516 4.904569 2.758846 2.181697 2.211475 37 H 9.279816 9.333725 7.032226 5.737961 5.863565 38 H 11.218083 10.984308 8.576767 7.390340 7.387658 39 H 13.432848 13.002697 10.603218 9.479044 9.310663 40 H 12.389245 11.395555 9.305752 8.417706 7.852802 41 H 9.921520 9.004410 6.888207 5.944429 5.410486 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177171 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725793 4.038875 3.620609 2.644911 22 C 3.104066 4.127115 4.621823 4.560537 3.864022 23 C 4.749563 5.578041 6.285473 6.595036 6.128450 24 C 4.827635 5.531217 5.927191 6.117645 5.736737 25 C 6.067559 6.585362 6.785180 7.002201 6.782392 26 C 7.181494 7.699366 8.009374 8.322471 8.108995 27 C 8.371941 8.778199 8.951751 9.268451 9.156062 28 C 8.607298 8.896272 8.841101 9.080294 9.073100 29 C 7.711413 7.960759 7.756732 7.893862 7.915867 30 C 6.402123 6.756019 6.652893 6.765534 6.684020 31 C 9.965138 10.178199 10.037234 10.281066 10.346895 32 H 5.610214 6.297475 7.014729 6.626634 5.763087 33 H 5.521704 6.145521 6.050652 4.955806 3.930053 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677940 2.713040 37 H 5.576292 6.349203 7.144610 7.560279 7.137610 38 H 7.277496 7.886007 8.378714 8.743492 8.450269 39 H 9.256173 9.672156 9.917124 10.284048 10.163965 40 H 8.173687 8.321170 7.930530 7.993066 8.107856 41 H 5.810688 6.126963 5.869596 5.857345 5.793987 42 H 4.299661 5.241497 5.259019 4.250282 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133963 3.767926 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897947 33 H 5.015757 6.466234 8.799930 8.613835 9.790032 34 H 2.970568 3.095092 4.331105 4.712697 6.045212 35 H 4.853019 5.237649 6.648664 6.199368 6.863590 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946887 6.154676 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031199 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216830 7.364724 43 H 3.071436 4.103664 6.084770 6.131386 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624967 12.745118 11.370421 33 H 11.060642 12.184821 12.180472 11.044718 9.796931 34 H 7.015350 8.278876 8.687543 7.934736 6.606629 35 H 8.041320 8.861608 8.658137 7.583759 6.612758 36 H 6.244969 7.312051 7.310663 6.236731 4.949914 37 H 2.926048 4.256372 5.285692 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609156 9.727355 9.769074 8.696818 7.431330 43 H 8.483091 9.704560 9.980978 9.093745 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469379 4.163579 0.000000 34 H 10.076745 5.522962 6.069681 0.000000 35 H 9.764762 8.052934 7.048881 4.189956 0.000000 36 H 8.628127 6.888609 4.887028 3.979840 5.095574 37 H 6.626175 9.743991 9.777930 5.031115 7.448063 38 H 4.584320 11.783610 11.265961 6.951143 8.482823 39 H 2.673877 14.058049 13.157519 9.082826 9.814623 40 H 2.675496 13.214897 11.231991 8.519263 7.681360 41 H 4.599064 10.739687 8.923921 6.167846 5.861564 42 H 11.075946 5.193387 2.573587 4.777061 6.232667 43 H 11.342316 4.808166 3.534779 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283913 0.000000 39 H 8.303452 4.712076 2.456257 0.000000 40 H 6.566185 6.320937 4.954723 4.299459 0.000000 41 H 4.166713 4.772104 4.293532 4.954556 2.478842 42 H 2.497739 7.499051 8.825643 10.684813 8.972529 43 H 3.210387 6.966715 8.492532 10.558837 9.547265 41 42 43 41 H 0.000000 42 H 6.632688 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906096265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565144504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2312 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3233 1112. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001236 -0.000000287 0.000000085 2 9 -0.000000152 -0.000001747 0.000000056 3 9 -0.000001097 0.000000822 -0.000000152 4 8 0.000001034 0.000000451 0.000000037 5 1 0.000001083 0.000000522 0.000000075 6 7 0.000000027 0.000001406 0.000000048 7 7 0.000000715 0.000001054 -0.000000003 8 7 0.000000185 0.000001341 0.000000013 9 7 0.000000020 0.000000038 -0.000000032 10 7 -0.000000870 -0.000001096 -0.000000022 11 6 0.000000629 0.000001075 -0.000000008 12 6 -0.000000131 0.000001581 -0.000000104 13 6 0.000000263 0.000001370 0.000000009 14 6 0.000000204 0.000000413 0.000000042 15 6 -0.000000076 0.000000216 0.000000032 16 6 0.000000002 -0.000000685 0.000000001 17 6 -0.000000690 -0.000001099 -0.000000052 18 6 -0.000001165 -0.000000969 -0.000000039 19 6 -0.000001381 -0.000000374 -0.000000062 20 6 -0.000001055 0.000000240 -0.000000040 21 6 0.000000057 0.000000476 -0.000000100 22 6 0.000000323 0.000000081 0.000000051 23 6 0.000001115 -0.000000574 0.000000047 24 6 0.000000482 -0.000000370 0.000000010 25 6 0.000000208 -0.000000511 0.000000030 26 6 0.000000558 -0.000000775 0.000000102 27 6 0.000000343 -0.000000889 0.000000046 28 6 -0.000000361 -0.000000819 0.000000002 29 6 -0.000000796 -0.000000595 -0.000000007 30 6 -0.000000470 -0.000000381 0.000000021 31 6 -0.000000599 -0.000001019 -0.000000099 32 1 0.000000941 0.000000877 0.000000052 33 1 -0.000000674 0.000001819 -0.000000061 34 1 0.000000524 -0.000000784 0.000000050 35 1 -0.000001516 -0.000001452 -0.000000065 36 1 -0.000000386 0.000000794 -0.000000013 37 1 0.000001521 -0.000000780 0.000000093 38 1 0.000001164 -0.000000818 0.000000081 39 1 0.000000681 -0.000001088 0.000000040 40 1 -0.000001325 -0.000000518 -0.000000067 41 1 -0.000000837 -0.000000238 -0.000000046 42 1 -0.000000310 0.000001567 -0.000000049 43 1 0.000000577 0.000001728 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000040 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 100 DE= -1.86D-11 DEPred=-3.13D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00265 0.00389 0.00945 0.00989 Eigenvalues --- 0.01253 0.01392 0.01557 0.01709 0.01822 Eigenvalues --- 0.01888 0.01928 0.01965 0.02054 0.02102 Eigenvalues --- 0.02129 0.02155 0.02162 0.02199 0.02206 Eigenvalues --- 0.02215 0.02227 0.02269 0.02335 0.02368 Eigenvalues --- 0.02487 0.02530 0.02575 0.02652 0.03010 Eigenvalues --- 0.03440 0.03732 0.04768 0.05022 0.05507 Eigenvalues --- 0.05785 0.05833 0.06397 0.06761 0.07374 Eigenvalues --- 0.08041 0.08569 0.09233 0.10479 0.11978 Eigenvalues --- 0.12903 0.15124 0.15803 0.15864 0.15962 Eigenvalues --- 0.15998 0.16007 0.16022 0.16062 0.16208 Eigenvalues --- 0.16542 0.17599 0.18567 0.20905 0.21107 Eigenvalues --- 0.22022 0.22595 0.22899 0.23319 0.23850 Eigenvalues --- 0.24023 0.24269 0.24732 0.24876 0.24958 Eigenvalues --- 0.25027 0.25532 0.25985 0.26972 0.27997 Eigenvalues --- 0.29220 0.30187 0.30742 0.31012 0.32969 Eigenvalues --- 0.33340 0.33973 0.34352 0.34965 0.34987 Eigenvalues --- 0.35199 0.35300 0.35349 0.35408 0.35422 Eigenvalues --- 0.35469 0.35620 0.35636 0.35808 0.35879 Eigenvalues --- 0.36075 0.36741 0.36954 0.39998 0.42236 Eigenvalues --- 0.42552 0.43215 0.44144 0.45872 0.46626 Eigenvalues --- 0.46764 0.47596 0.48229 0.48813 0.50116 Eigenvalues --- 0.50492 0.51710 0.52470 0.52925 0.53798 Eigenvalues --- 0.54525 0.56557 0.57764 0.58259 0.61830 Eigenvalues --- 0.64218 0.68274 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.96006020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70408 0.29592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 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D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000010 0.000004 NO Predicted change in Energy=-4.420660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678168 5.265785 7.283564 2 9 0 -1.111008 8.030010 3.892757 3 9 0 3.897599 9.709773 3.962317 4 8 0 3.114813 5.645535 4.846765 5 1 0 3.305221 5.419892 3.914586 6 7 0 5.271687 7.433085 0.934580 7 7 0 4.407524 6.016287 2.458075 8 7 0 4.979574 7.079150 3.073179 9 7 0 2.051277 7.512393 8.467070 10 7 0 -0.486771 9.388456 15.400589 11 6 0 4.606365 6.279134 1.178539 12 6 0 5.483534 7.910204 2.148498 13 6 0 4.950065 7.183750 4.521717 14 6 0 3.545544 6.938746 5.042111 15 6 0 2.435117 8.036280 4.933710 16 6 0 1.072691 7.564836 4.587322 17 6 0 0.123251 8.443644 4.216079 18 6 0 0.363710 9.863866 4.398329 19 6 0 1.651393 10.255472 4.347532 20 6 0 2.672415 9.404201 4.442844 21 6 0 3.087074 7.561461 6.294309 22 6 0 2.307751 6.889519 7.353868 23 6 0 1.028131 5.482503 8.855839 24 6 0 1.325788 6.727928 9.335112 25 6 0 0.937905 7.282066 10.646778 26 6 0 0.400869 6.469990 11.652991 27 6 0 0.030721 7.006951 12.875401 28 6 0 0.199843 8.375815 13.111743 29 6 0 0.742288 9.196084 12.116963 30 6 0 1.107080 8.648738 10.896914 31 6 0 -0.179921 8.936374 14.377801 32 1 0 4.258735 5.613537 0.402107 33 1 0 5.981530 8.834236 2.400724 34 1 0 0.846882 6.508624 4.651954 35 1 0 -0.458161 10.489152 4.741331 36 1 0 3.722790 8.338674 6.706019 37 1 0 0.461488 4.693817 9.328494 38 1 0 0.278827 5.404570 11.491298 39 1 0 -0.383021 6.371464 13.650064 40 1 0 0.873945 10.256041 12.302681 41 1 0 1.528051 9.277150 10.121266 42 1 0 5.324963 8.165694 4.797664 43 1 0 5.599271 6.415108 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975415 5.283236 0.000000 4 O 2.854145 4.945039 4.232379 0.000000 5 H 3.744471 5.129939 4.330851 0.977819 0.000000 6 N 7.610530 7.060165 4.029717 4.811718 4.098826 7 N 5.594459 6.047114 4.020523 2.741240 1.921505 8 N 5.649328 6.218604 2.980170 2.945877 2.502910 9 N 2.566544 5.585008 5.341365 4.209854 5.164887 10 N 9.357857 11.604536 12.253980 11.762826 12.730161 11 C 6.846352 6.566651 4.474489 4.010244 3.149162 12 C 6.916839 6.822373 3.007254 4.245021 3.750436 13 C 4.691663 6.152102 2.793100 2.416591 2.487030 14 C 3.363035 4.918876 2.994743 1.376983 1.906826 15 C 3.710853 3.695758 2.425496 2.487008 2.939589 16 C 3.594712 2.338236 3.601595 2.814478 3.168209 17 C 4.682522 1.341278 3.989132 4.144468 4.399876 18 C 5.585224 2.406953 3.564018 5.056083 5.351206 19 C 5.789471 3.576361 2.343421 4.862340 5.128882 20 C 5.117099 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859103 3.272672 2.401442 3.208893 22 C 1.742937 4.996791 4.688717 2.912800 3.870841 23 C 1.715099 5.974771 7.074617 4.522554 5.441052 24 C 2.543793 6.103492 6.661271 4.951509 5.917028 25 C 3.990563 7.097483 7.702958 6.407598 7.375249 26 C 4.708875 8.058577 9.048192 7.373597 8.331920 27 C 6.083945 9.112523 10.084694 8.707702 9.671469 28 C 6.769447 9.318133 9.958154 9.179397 10.147343 29 C 6.299593 8.510699 8.758887 8.431551 9.386546 30 C 4.982651 7.372988 7.549929 7.046597 8.000637 31 C 8.200849 10.565252 11.211896 10.607805 11.575437 32 H 7.357629 6.845299 5.439178 4.589615 3.644749 33 H 7.422593 7.292258 2.747345 4.936496 4.594797 34 H 3.026724 2.593131 4.475469 2.434416 2.787917 35 H 6.189540 2.682101 4.492988 6.019791 6.367413 36 H 3.735864 5.601367 3.072193 3.328581 4.060265 37 H 2.447283 6.568878 8.109409 5.294506 6.158279 38 H 4.436490 8.158578 9.397650 7.228464 8.158790 39 H 6.782577 9.924000 11.104974 9.500520 10.454098 40 H 7.123270 8.923120 8.888339 9.048145 9.982965 41 H 4.915906 6.878539 6.613212 6.597484 7.520615 42 H 5.280936 6.500691 2.262598 3.352369 3.521167 43 H 4.705717 6.982298 3.837325 2.602946 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625575 6.152778 0.000000 10 N 15.692315 14.241992 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423185 12 C 1.321408 2.200126 1.341515 7.201596 14.609849 13 C 3.610147 2.432270 1.452609 4.906810 12.360007 14 C 4.482829 2.875966 2.439846 3.780509 11.382387 15 C 4.939941 3.754933 3.294227 3.592552 10.950862 16 C 5.566997 4.248859 4.218086 4.001603 11.076293 17 C 6.188365 5.228540 5.172227 4.759772 11.240910 18 C 6.480316 5.909389 5.551294 4.993192 11.045319 19 C 5.720196 5.397869 4.773865 4.965379 11.291304 20 C 4.790557 4.292770 3.550328 4.489893 11.404073 21 C 5.789276 4.341410 3.766943 2.407524 9.951614 22 C 7.091378 5.398181 5.049642 1.301142 8.877149 23 C 9.195591 7.255109 7.183476 2.306171 7.770789 24 C 9.307862 7.569489 7.258464 1.376669 6.866863 25 C 10.636318 8.983057 8.586947 2.458409 5.391225 26 C 11.812568 10.040200 9.744167 3.736381 4.832167 27 C 13.047319 11.342773 10.980888 4.875603 3.509407 28 C 13.224812 11.694981 11.193745 5.074081 2.595322 29 C 12.193003 10.809217 10.209114 4.227290 3.511381 30 C 10.865996 9.435928 8.869647 2.843753 4.834318 31 C 14.584242 13.101581 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177896 33 H 2.148646 3.228254 2.129892 7.348109 14.530746 34 H 5.852554 4.211136 4.460624 4.124710 11.207374 35 H 7.527420 6.992472 6.631727 5.388832 10.715976 36 H 6.043896 4.889516 4.045173 2.564760 9.716893 37 H 10.054819 8.032607 8.076625 3.348709 7.733640 38 H 11.852756 9.950851 9.786008 4.090288 5.633831 39 H 13.956586 12.179330 11.879761 5.838746 3.489605 40 H 12.511712 11.286184 10.589265 4.860620 3.493034 41 H 10.090123 8.811872 8.149831 2.474772 5.651827 42 H 3.932299 3.306860 2.067297 4.960682 12.152919 43 H 4.154913 2.790447 2.084614 5.115220 12.454142 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680084 4.131119 2.687287 1.565049 0.000000 16 C 5.075399 5.051997 3.896609 2.591104 1.482717 17 C 5.831814 5.769929 4.997887 3.828724 2.454722 18 C 6.420083 5.923777 5.313464 4.369765 2.813793 19 C 5.880956 5.002134 4.510772 3.882129 2.425416 20 C 4.915475 3.924085 3.181873 2.683271 1.472571 21 C 5.488507 4.801291 2.599131 1.471723 1.581687 22 C 6.617467 6.182497 3.884517 2.622742 2.681129 23 C 8.507603 8.410278 6.087727 4.796096 4.887176 24 C 8.803026 8.386420 6.042510 4.837522 4.723848 25 C 10.203481 9.658057 7.322804 6.191118 5.953960 26 C 11.288789 10.873964 8.488799 7.335697 7.193064 27 C 12.581049 12.067124 9.696145 8.585981 8.361286 28 C 12.892434 12.178954 9.888083 8.853126 8.484808 29 C 11.961973 11.113199 8.913060 7.937717 7.470605 30 C 10.597492 9.809871 7.586690 6.568783 6.139919 31 C 14.289505 13.516050 11.248593 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062491 4.430552 34 H 5.123571 5.452546 4.160393 2.760435 2.221623 35 H 7.487801 6.976926 6.342147 5.359618 3.797979 36 H 5.964515 4.904569 2.758845 2.181698 2.211475 37 H 9.279816 9.333725 7.032225 5.737960 5.863566 38 H 11.218085 10.984311 8.576771 7.390341 7.387655 39 H 13.432849 13.002700 10.603223 9.479045 9.310658 40 H 12.389241 11.395556 9.305758 8.417706 7.852792 41 H 9.921516 9.004411 6.888211 5.944428 5.410477 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038877 3.620611 2.644912 22 C 3.104062 4.127113 4.621823 4.560538 3.864022 23 C 4.749561 5.578040 6.285475 6.595038 6.128451 24 C 4.827627 5.531208 5.927185 6.117642 5.736734 25 C 6.067548 6.585348 6.785168 7.002193 6.782387 26 C 7.181484 7.699353 8.009363 8.322465 8.108991 27 C 8.371929 8.778183 8.951737 9.268442 9.156056 28 C 8.607282 8.896252 8.841082 9.080281 9.073092 29 C 7.711396 7.960737 7.756711 7.893848 7.915857 30 C 6.402108 6.756000 6.652875 6.765522 6.684012 31 C 9.965121 10.178177 10.037213 10.281052 10.346886 32 H 5.610211 6.297469 7.014720 6.626626 5.763081 33 H 5.521710 6.145527 6.050658 4.955811 3.930058 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351444 3.677943 2.713042 37 H 5.576292 6.349204 7.144613 7.560282 7.137611 38 H 7.277489 7.885999 8.378707 8.743488 8.450267 39 H 9.256162 9.672141 9.917111 10.284039 10.163960 40 H 8.173668 8.321145 7.930506 7.993049 8.107846 41 H 5.810672 6.126942 5.869577 5.857332 5.793978 42 H 4.299662 5.241498 5.259019 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332219 9.050942 9.467978 10.897944 33 H 5.015759 6.466236 8.799931 8.613837 9.790035 34 H 2.970565 3.095086 4.331100 4.712687 6.045198 35 H 4.853021 5.237650 6.648667 6.199363 6.863578 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841480 2.741017 2.737981 2.161618 39 H 8.219780 6.866638 5.076041 4.654665 3.404962 40 H 6.946887 6.154675 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031200 2.675347 2.145878 42 H 2.759201 4.155282 6.490845 6.216832 7.364728 43 H 3.071437 4.103666 6.084770 6.131391 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624964 12.745112 11.370416 33 H 11.060646 12.184825 12.180475 11.044722 9.796934 34 H 7.015337 8.278861 8.687526 7.934718 6.606612 35 H 8.041309 8.861593 8.658116 7.583736 6.612739 36 H 6.244972 7.312054 7.310666 6.236735 4.949918 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609160 9.727359 9.769080 8.696824 7.431334 43 H 8.483099 9.704570 9.980989 9.093756 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076726 5.522963 6.069688 0.000000 35 H 9.764737 8.052924 7.048886 4.189956 0.000000 36 H 8.628131 6.888607 4.887029 3.979838 5.095577 37 H 6.626176 9.743990 9.777931 5.031111 7.448069 38 H 4.584320 11.783611 11.265965 6.951133 8.482817 39 H 2.673876 14.058048 13.157523 9.082812 9.814608 40 H 2.675496 13.214890 11.231995 8.519243 7.681332 41 H 4.599064 10.739681 8.923924 6.167828 5.861543 42 H 11.075953 5.193387 2.573587 4.777062 6.232668 43 H 11.342328 4.808168 3.534777 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283912 0.000000 39 H 8.303455 4.712077 2.456257 0.000000 40 H 6.566189 6.320938 4.954723 4.299459 0.000000 41 H 4.166717 4.772105 4.293532 4.954556 2.478842 42 H 2.497739 7.499049 8.825646 10.684818 8.972536 43 H 3.210388 6.966713 8.492539 10.558847 9.547277 41 42 43 41 H 0.000000 42 H 6.632693 0.000000 43 H 7.177264 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909675723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568723869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000012 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1893 59. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001182 -0.000000224 0.000000053 2 9 -0.000000314 -0.000001787 -0.000000008 3 9 -0.000001158 0.000000804 -0.000000084 4 8 0.000001010 0.000000456 0.000000037 5 1 0.000001100 0.000000494 0.000000077 6 7 0.000000035 0.000001399 -0.000000011 7 7 0.000000791 0.000001004 0.000000006 8 7 0.000000199 0.000001361 0.000000023 9 7 0.000000116 -0.000000049 0.000000040 10 7 -0.000000849 -0.000001097 0.000000022 11 6 0.000000651 0.000001062 0.000000006 12 6 -0.000000222 0.000001590 -0.000000059 13 6 0.000000170 0.000001380 0.000000007 14 6 0.000000245 0.000000648 -0.000000010 15 6 -0.000000267 0.000000073 0.000000024 16 6 -0.000000009 -0.000000596 0.000000004 17 6 -0.000000320 -0.000001251 0.000000021 18 6 -0.000001239 -0.000000900 -0.000000056 19 6 -0.000001422 -0.000000380 -0.000000062 20 6 -0.000000875 0.000000139 -0.000000083 21 6 -0.000000011 0.000000491 -0.000000045 22 6 0.000000370 0.000000100 0.000000004 23 6 0.000001079 -0.000000508 0.000000081 24 6 0.000000456 -0.000000349 0.000000051 25 6 0.000000179 -0.000000521 0.000000014 26 6 0.000000628 -0.000000759 0.000000031 27 6 0.000000331 -0.000000853 0.000000059 28 6 -0.000000352 -0.000000794 0.000000042 29 6 -0.000000771 -0.000000602 0.000000018 30 6 -0.000000530 -0.000000438 -0.000000020 31 6 -0.000000591 -0.000001046 -0.000000176 32 1 0.000000979 0.000000873 0.000000051 33 1 -0.000000699 0.000001840 -0.000000064 34 1 0.000000544 -0.000000704 0.000000023 35 1 -0.000001510 -0.000001420 -0.000000048 36 1 -0.000000393 0.000000780 -0.000000027 37 1 0.000001495 -0.000000801 0.000000109 38 1 0.000001152 -0.000000832 0.000000069 39 1 0.000000679 -0.000001102 0.000000045 40 1 -0.000001306 -0.000000523 -0.000000067 41 1 -0.000000826 -0.000000234 -0.000000041 42 1 -0.000000325 0.000001563 -0.000000049 43 1 0.000000596 0.000001713 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000043 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 101 DE= 3.68D-11 DEPred=-4.42D-12 R=-8.33D+00 Trust test=-8.33D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00196 0.00214 0.00370 0.00961 0.01031 Eigenvalues --- 0.01283 0.01359 0.01553 0.01707 0.01821 Eigenvalues --- 0.01890 0.01922 0.01968 0.02059 0.02102 Eigenvalues --- 0.02132 0.02156 0.02163 0.02200 0.02206 Eigenvalues --- 0.02216 0.02230 0.02266 0.02351 0.02376 Eigenvalues --- 0.02490 0.02529 0.02566 0.02647 0.03000 Eigenvalues --- 0.03394 0.03705 0.04643 0.05109 0.05489 Eigenvalues --- 0.05773 0.05815 0.06383 0.06783 0.07380 Eigenvalues --- 0.08096 0.08617 0.09244 0.10433 0.11952 Eigenvalues --- 0.13073 0.15149 0.15822 0.15851 0.15925 Eigenvalues --- 0.15998 0.16006 0.16016 0.16059 0.16199 Eigenvalues --- 0.16549 0.17592 0.18492 0.20923 0.21350 Eigenvalues --- 0.22012 0.22587 0.22874 0.23428 0.23855 Eigenvalues --- 0.23992 0.24512 0.24764 0.24927 0.24993 Eigenvalues --- 0.25089 0.25547 0.25982 0.26999 0.27996 Eigenvalues --- 0.29600 0.30084 0.30958 0.31489 0.32981 Eigenvalues --- 0.33206 0.33767 0.34394 0.34880 0.34981 Eigenvalues --- 0.35184 0.35260 0.35318 0.35404 0.35404 Eigenvalues --- 0.35458 0.35611 0.35661 0.35812 0.35914 Eigenvalues --- 0.36078 0.36526 0.36957 0.40379 0.42175 Eigenvalues --- 0.42546 0.43113 0.44444 0.45873 0.46607 Eigenvalues --- 0.46676 0.47698 0.48268 0.49446 0.49802 Eigenvalues --- 0.50624 0.51722 0.52564 0.53011 0.54313 Eigenvalues --- 0.54532 0.56569 0.58088 0.58386 0.61893 Eigenvalues --- 0.64165 0.68216 1.28195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.30145358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96226341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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0.00002 0.00002 -2.01317 D59 -0.21482 -0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 -0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 -0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 -0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 -0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 0.00001 0.00001 2.92347 D67 -2.82827 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 0.00001 0.00001 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00001 -0.00001 2.75175 D74 -0.25906 -0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08224 -0.00000 0.00000 -0.00004 -0.00004 -0.08228 D76 3.04458 -0.00000 0.00000 -0.00004 -0.00004 3.04455 D77 1.24681 -0.00000 0.00000 -0.00004 -0.00004 1.24676 D78 -1.90956 -0.00000 0.00000 -0.00004 -0.00004 -1.90959 D79 -2.69606 -0.00000 0.00000 -0.00004 -0.00004 -2.69610 D80 0.43076 -0.00000 0.00000 -0.00003 -0.00003 0.43073 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95240 -0.00000 0.00000 -0.00000 -0.00000 -2.95240 D86 0.18991 -0.00000 0.00000 -0.00000 -0.00000 0.18991 D87 0.20055 -0.00000 0.00000 -0.00000 -0.00000 0.20055 D88 -2.94032 -0.00000 0.00000 -0.00000 -0.00000 -2.94032 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.998862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678102 5.265815 7.283537 2 9 0 -1.111021 8.029992 3.892714 3 9 0 3.897571 9.709782 3.962290 4 8 0 3.114812 5.645544 4.846768 5 1 0 3.305245 5.419888 3.914597 6 7 0 5.271727 7.433061 0.934597 7 7 0 4.407577 6.016265 2.458102 8 7 0 4.979591 7.079152 3.073198 9 7 0 2.051262 7.512403 8.467067 10 7 0 -0.486692 9.388425 15.400632 11 6 0 4.606432 6.279096 1.178565 12 6 0 5.483542 7.910205 2.148511 13 6 0 4.950057 7.183772 4.521733 14 6 0 3.545531 6.938760 5.042109 15 6 0 2.435099 8.036284 4.933688 16 6 0 1.072678 7.564830 4.587288 17 6 0 0.123234 8.443633 4.216046 18 6 0 0.363682 9.863857 4.398303 19 6 0 1.651362 10.255469 4.347511 20 6 0 2.672390 9.404205 4.442822 21 6 0 3.087043 7.561479 6.294300 22 6 0 2.307718 6.889536 7.353856 23 6 0 1.028077 5.482528 8.855817 24 6 0 1.325763 6.727941 9.335104 25 6 0 0.937901 7.282071 10.646780 26 6 0 0.400853 6.469993 11.652986 27 6 0 0.030726 7.006945 12.875405 28 6 0 0.199881 8.375801 13.111766 29 6 0 0.742338 9.196072 12.116993 30 6 0 1.107108 8.648735 10.896934 31 6 0 -0.179861 8.936351 14.377835 32 1 0 4.258832 5.613478 0.402138 33 1 0 5.981510 8.834255 2.400730 34 1 0 0.846878 6.508616 4.651909 35 1 0 -0.458193 10.489136 4.741307 36 1 0 3.722748 8.338699 6.706012 37 1 0 0.461422 4.693848 9.328467 38 1 0 0.278786 5.404577 11.491278 39 1 0 -0.383026 6.371456 13.650062 40 1 0 0.874022 10.256023 12.302726 41 1 0 1.528088 9.277148 10.121292 42 1 0 5.324938 8.165726 4.797672 43 1 0 5.599266 6.415144 4.949552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188214 0.000000 3 F 5.975413 5.283231 0.000000 4 O 2.854150 4.945046 4.232380 0.000000 5 H 3.744474 5.129964 4.330856 0.977818 0.000000 6 N 7.610528 7.060188 4.029726 4.811713 4.098819 7 N 5.594464 6.047159 4.020542 2.741241 1.921505 8 N 5.649334 6.218621 2.980179 2.945875 2.502907 9 N 2.566544 5.585037 5.341381 4.209853 5.164889 10 N 9.357857 11.604625 12.254008 11.762824 12.730164 11 C 6.846351 6.566697 4.474508 4.010241 3.149158 12 C 6.916839 6.822378 3.007254 4.245016 3.750429 13 C 4.691674 6.152107 2.793104 2.416592 2.487028 14 C 3.363038 4.918879 2.994747 1.376983 1.906828 15 C 3.710839 3.695758 2.425497 2.487006 2.939596 16 C 3.594686 2.338236 3.601591 2.814481 3.168224 17 C 4.682482 1.341278 3.989128 4.144473 4.399898 18 C 5.585182 2.406954 3.564017 5.056086 5.351226 19 C 5.789440 3.576360 2.343421 4.862340 5.128897 20 C 5.117083 4.062669 1.351057 3.806106 4.068699 21 C 2.869455 4.859101 3.272680 2.401442 3.208895 22 C 1.742937 4.996790 4.688725 2.912800 3.870843 23 C 1.715099 5.974756 7.074622 4.522556 5.441055 24 C 2.543793 6.103512 6.661284 4.951508 5.917030 25 C 3.990563 7.097526 7.702976 6.407597 7.375251 26 C 4.708874 8.058609 9.048208 7.373594 8.331918 27 C 6.083944 9.112571 10.084714 8.707699 9.671469 28 C 6.769446 9.318206 9.958179 9.179396 10.147345 29 C 6.299593 8.510785 8.758914 8.431551 9.386552 30 C 4.982652 7.373062 7.549953 7.046598 8.000643 31 C 8.200849 10.565335 11.211923 10.607804 11.575440 32 H 7.357628 6.845362 5.439200 4.589613 3.644746 33 H 7.422592 7.292245 2.747329 4.936489 4.594789 34 H 3.026706 2.593131 4.475463 2.434418 2.787925 35 H 6.189488 2.682104 4.492988 6.019790 6.367432 36 H 3.735870 5.601363 3.072205 3.328581 4.060266 37 H 2.447283 6.568854 8.109412 5.294509 6.158283 38 H 4.436488 8.158587 9.397662 7.228459 8.158785 39 H 6.782576 9.924040 11.104993 9.500516 10.454095 40 H 7.123270 8.923223 8.888369 9.048147 9.982973 41 H 4.915907 6.878624 6.613238 6.597487 7.520625 42 H 5.280948 6.500688 2.262599 3.352370 3.521166 43 H 4.705737 6.982305 3.837329 2.602952 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192424 6.625581 6.152775 0.000000 10 N 15.692324 14.241996 13.681324 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821266 15.423198 12 C 1.321408 2.200126 1.341515 7.201593 14.609844 13 C 3.610148 2.432269 1.452609 4.906798 12.359983 14 C 4.482828 2.875972 2.439846 3.780508 11.382384 15 C 4.939946 3.754953 3.294232 3.592569 10.950894 16 C 5.567004 4.248888 4.218094 4.001633 11.076351 17 C 6.188388 5.228583 5.172244 4.759797 11.240980 18 C 6.480350 5.909436 5.551315 4.993206 11.045380 19 C 5.720228 5.397911 4.773884 4.965389 11.291348 20 C 4.790575 4.292800 3.550340 4.489907 11.404107 21 C 5.789279 4.341418 3.766945 2.407523 9.951613 22 C 7.091379 5.398187 5.049643 1.301142 8.877149 23 C 9.195590 7.255113 7.183478 2.306171 7.770789 24 C 9.307865 7.569493 7.258462 1.376669 6.866863 25 C 10.636323 8.983061 8.586943 2.458409 5.391225 26 C 11.812568 10.040199 9.744161 3.736381 4.832167 27 C 13.047321 11.342773 10.980881 4.875603 3.509407 28 C 13.224819 11.694985 11.193738 5.074081 2.595323 29 C 12.193013 10.809225 10.209108 4.227290 3.511382 30 C 10.866006 9.435936 8.869643 2.843753 4.834319 31 C 14.584250 13.101585 12.564392 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574518 16.177919 33 H 2.148647 3.228254 2.129892 7.348101 14.530733 34 H 5.852546 4.211150 4.460623 4.124750 11.207442 35 H 7.527458 6.992519 6.631747 5.388840 10.716044 36 H 6.043902 4.889523 4.045176 2.564750 9.716879 37 H 10.054818 8.032611 8.076627 3.348709 7.733639 38 H 11.852752 9.950847 9.786002 4.090287 5.633831 39 H 13.956586 12.179328 11.879754 5.838746 3.489605 40 H 12.511726 11.286195 10.589259 4.860620 3.493035 41 H 10.090137 8.811884 8.149827 2.474771 5.651828 42 H 3.932300 3.306860 2.067298 4.960670 12.152893 43 H 4.154913 2.790440 2.084613 5.115195 12.454090 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060498 3.615592 1.517734 0.000000 15 C 4.680101 4.131115 2.687284 1.565047 0.000000 16 C 5.075423 5.051993 3.896610 2.591105 1.482718 17 C 5.831858 5.769934 4.997891 3.828726 2.454723 18 C 6.420136 5.923789 5.313466 4.369764 2.813793 19 C 5.881003 5.002146 4.510772 3.882126 2.425414 20 C 4.915506 3.924088 3.181873 2.683271 1.472571 21 C 5.488514 4.801290 2.599130 1.471724 1.581688 22 C 6.617472 6.182495 3.884514 2.622742 2.681132 23 C 8.507605 8.410276 6.087729 4.796097 4.887175 24 C 8.803032 8.386417 6.042502 4.837521 4.723859 25 C 10.203488 9.658053 7.322791 6.191117 5.953979 26 C 11.288792 10.873958 8.488787 7.335695 7.193079 27 C 12.581054 12.067118 9.696130 8.585979 8.361305 28 C 12.892445 12.178949 9.888062 8.853125 8.484835 29 C 11.961989 11.113195 8.913037 7.937716 7.470638 30 C 10.597507 9.809868 7.586670 6.568782 6.139948 31 C 14.289518 13.516045 11.248570 10.248155 9.840734 32 H 1.080144 3.134436 4.462587 4.877961 5.452608 33 H 3.148549 1.079562 2.878652 4.062484 4.430537 34 H 5.123577 5.452532 4.160392 2.760436 2.221624 35 H 7.487856 6.976940 6.342146 5.359614 3.797978 36 H 5.964523 4.904571 2.758843 2.181698 2.211476 37 H 9.279817 9.333724 7.032230 5.737962 5.863562 38 H 11.218081 10.984305 8.576763 7.390339 7.387662 39 H 13.432850 13.002694 10.603208 9.479042 9.310675 40 H 12.389261 11.395553 9.305732 8.417705 7.852829 41 H 9.921536 9.004409 6.888189 5.944428 5.410512 42 H 4.144100 2.666177 1.086697 2.175198 2.895933 43 H 3.901868 3.177174 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733555 2.354442 1.332754 0.000000 21 C 2.640372 3.725789 4.038867 3.620601 2.644910 22 C 3.104069 4.127110 4.621812 4.560528 3.864022 23 C 4.749559 5.578025 6.285451 6.595020 6.128446 24 C 4.827648 5.531223 5.927189 6.117643 5.736743 25 C 6.067583 6.585382 6.785191 7.002209 6.782404 26 C 7.181511 7.699377 8.009377 8.322474 8.109004 27 C 8.371965 8.778220 8.951764 9.268461 9.156075 28 C 8.607332 8.896309 8.841130 9.080315 9.073120 29 C 7.711455 7.960806 7.756771 7.893891 7.915891 30 C 6.402161 6.756060 6.652925 6.765557 6.684042 31 C 9.965176 10.178241 10.037269 10.281092 10.346918 32 H 5.610244 6.297527 7.014788 6.626685 5.763119 33 H 5.521694 6.145515 6.050650 4.955803 3.930045 34 H 1.082012 2.111381 3.399329 3.844316 3.429380 35 H 3.304369 2.190443 1.088166 2.158680 3.326668 36 H 3.480048 4.378064 4.351431 3.677931 2.713040 37 H 5.576284 6.349182 7.144583 7.560259 7.137603 38 H 7.277502 7.886004 8.378704 8.743485 8.450272 39 H 9.256192 9.672171 9.917131 10.284054 10.163976 40 H 8.173736 8.321228 7.930583 7.993104 8.107886 41 H 5.810733 6.127013 5.869639 5.857376 5.794013 42 H 4.299658 5.241493 5.259012 4.250275 2.948858 43 H 4.684337 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508898 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212488 4.271561 2.795903 29 C 6.486393 5.518877 4.950487 3.764434 2.421399 30 C 5.127038 4.133963 3.767926 2.485271 1.399635 31 C 8.826464 7.727469 6.624249 5.707286 4.231643 32 H 6.315486 7.332227 9.050946 9.467988 10.897958 33 H 5.015753 6.466230 8.799927 8.613830 9.790026 34 H 2.970573 3.095104 4.331112 4.712722 6.045246 35 H 4.853006 5.237632 6.648633 6.199359 6.863597 36 H 1.085218 2.126519 4.476675 3.905406 4.939787 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741015 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154676 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759200 4.155280 6.490848 6.216825 7.364714 43 H 3.071432 4.103659 6.084772 6.131373 7.412037 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924730 13.243906 13.624983 12.745138 11.370440 33 H 11.060637 12.184815 12.180463 11.044709 9.796923 34 H 7.015376 8.278909 8.687587 7.934786 6.606676 35 H 8.041317 8.861617 8.658165 7.583801 6.612790 36 H 6.244966 7.312046 7.310653 6.236718 4.949902 37 H 2.926046 4.256371 5.285692 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609149 9.727345 9.769058 8.696798 7.431312 43 H 8.483073 9.704536 9.980945 9.093708 7.780730 31 32 33 34 35 31 C 0.000000 32 H 15.035411 0.000000 33 H 13.469370 4.163579 0.000000 34 H 10.076791 5.522975 6.069666 0.000000 35 H 9.764798 8.052997 7.048880 4.189957 0.000000 36 H 8.628117 6.888617 4.887027 3.979845 5.095558 37 H 6.626175 9.743992 9.777927 5.031118 7.448026 38 H 4.584320 11.783609 11.265958 6.951158 8.482805 39 H 2.673876 14.058054 13.157513 9.082854 9.814625 40 H 2.675496 13.214922 11.231980 8.519319 7.681419 41 H 4.599064 10.739711 8.923911 6.167897 5.861609 42 H 11.075928 5.193387 2.573587 4.777058 6.232658 43 H 11.342279 4.808161 3.534784 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283910 0.000000 39 H 8.303449 4.712075 2.456257 0.000000 40 H 6.566170 6.320938 4.954723 4.299458 0.000000 41 H 4.166696 4.772105 4.293532 4.954556 2.478842 42 H 2.497738 7.499055 8.825642 10.684806 8.972505 43 H 3.210379 6.966720 8.492522 10.558816 9.547222 41 42 43 41 H 0.000000 42 H 6.632666 0.000000 43 H 7.177217 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241852 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2895856609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2554905161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1975 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001374 -0.000000148 0.000000087 2 9 -0.000000193 -0.000001744 0.000000020 3 9 -0.000001181 0.000000867 -0.000000035 4 8 0.000000941 0.000000437 0.000000512 5 1 0.000001149 0.000000543 -0.000000289 6 7 -0.000000239 0.000001276 0.000000293 7 7 0.000000864 0.000001107 0.000000016 8 7 -0.000000080 0.000001316 -0.000000052 9 7 -0.000000023 0.000000002 -0.000000144 10 7 -0.000000903 -0.000001095 -0.000000098 11 6 0.000000657 0.000001141 -0.000000310 12 6 0.000000201 0.000001572 0.000000011 13 6 0.000000294 0.000001319 0.000000101 14 6 0.000000463 0.000000475 -0.000000145 15 6 -0.000000498 0.000000215 0.000000108 16 6 0.000000202 -0.000000829 0.000000033 17 6 -0.000000626 -0.000000804 -0.000000026 18 6 -0.000001269 -0.000001315 -0.000000057 19 6 -0.000001324 -0.000000424 -0.000000048 20 6 -0.000000888 0.000000371 -0.000000198 21 6 0.000000014 0.000000462 -0.000000070 22 6 0.000000228 0.000000012 0.000000045 23 6 0.000001066 -0.000000624 0.000000174 24 6 0.000000465 -0.000000363 -0.000000024 25 6 0.000000237 -0.000000568 0.000000021 26 6 0.000000458 -0.000000731 0.000000261 27 6 0.000000438 -0.000000984 -0.000000122 28 6 -0.000000433 -0.000000664 0.000000114 29 6 -0.000000855 -0.000000751 -0.000000072 30 6 -0.000000398 -0.000000200 0.000000088 31 6 -0.000000490 -0.000001074 -0.000000122 32 1 0.000000914 0.000000885 0.000000033 33 1 -0.000000672 0.000001818 -0.000000153 34 1 0.000000496 -0.000000724 0.000000106 35 1 -0.000001526 -0.000001365 -0.000000084 36 1 -0.000000351 0.000000798 -0.000000044 37 1 0.000001545 -0.000000815 0.000000082 38 1 0.000001166 -0.000000841 0.000000096 39 1 0.000000694 -0.000001115 0.000000054 40 1 -0.000001339 -0.000000468 -0.000000089 41 1 -0.000000869 -0.000000234 -0.000000036 42 1 -0.000000287 0.000001534 -0.000000075 43 1 0.000000577 0.000001728 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000085 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 102 DE= 3.23D-11 DEPred=-2.00D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 Eigenvalues --- 0.00205 0.00268 0.00400 0.00959 0.01007 Eigenvalues --- 0.01254 0.01366 0.01551 0.01707 0.01821 Eigenvalues --- 0.01888 0.01925 0.01966 0.02058 0.02102 Eigenvalues --- 0.02128 0.02155 0.02162 0.02199 0.02206 Eigenvalues --- 0.02215 0.02227 0.02268 0.02337 0.02370 Eigenvalues --- 0.02490 0.02530 0.02581 0.02651 0.02973 Eigenvalues --- 0.03383 0.03711 0.04772 0.05129 0.05489 Eigenvalues --- 0.05794 0.05856 0.06394 0.06804 0.07376 Eigenvalues --- 0.08091 0.08574 0.09234 0.10362 0.11991 Eigenvalues --- 0.13020 0.15133 0.15821 0.15881 0.15940 Eigenvalues --- 0.15998 0.16006 0.16015 0.16060 0.16203 Eigenvalues --- 0.16526 0.17513 0.18625 0.20913 0.21366 Eigenvalues --- 0.22022 0.22616 0.22901 0.23332 0.23888 Eigenvalues --- 0.23991 0.24454 0.24763 0.24915 0.24977 Eigenvalues --- 0.25107 0.25509 0.25980 0.27116 0.27974 Eigenvalues --- 0.29116 0.30117 0.30723 0.31034 0.32975 Eigenvalues --- 0.33341 0.33816 0.34337 0.34957 0.34974 Eigenvalues --- 0.35189 0.35281 0.35314 0.35404 0.35413 Eigenvalues --- 0.35462 0.35613 0.35648 0.35804 0.35895 Eigenvalues --- 0.36077 0.36648 0.36989 0.40296 0.42225 Eigenvalues --- 0.42548 0.43394 0.44465 0.45873 0.46531 Eigenvalues --- 0.46663 0.47697 0.48284 0.48966 0.50027 Eigenvalues --- 0.50431 0.51672 0.52562 0.52964 0.54195 Eigenvalues --- 0.54625 0.56551 0.58111 0.58336 0.61568 Eigenvalues --- 0.64231 0.68071 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.00502858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04540823D-03 Quartic linear search produced a step of -0.80674. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 -0.00000 -0.00000 1.86613 A3 1.79358 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 -0.00000 0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92740 -0.00000 -0.00000 0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 -0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A26 2.03215 -0.00000 -0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 0.00000 -0.00000 0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 0.00000 1.94503 A29 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07631 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 0.00000 2.08081 A33 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 -0.00000 0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 -0.00000 0.00000 -0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 -0.00000 0.00000 2.02418 A38 2.06754 0.00000 -0.00000 0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 -0.00000 0.00000 -0.00000 2.17354 A40 2.14602 0.00000 -0.00000 0.00000 -0.00000 2.14602 A41 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 -0.00000 0.00000 -0.00000 2.12331 A43 2.08716 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.127427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678165 5.265787 7.283562 2 9 0 -1.111013 8.030002 3.892761 3 9 0 3.897590 9.709774 3.962309 4 8 0 3.114815 5.645536 4.846765 5 1 0 3.305226 5.419892 3.914586 6 7 0 5.271696 7.433082 0.934580 7 7 0 4.407532 6.016286 2.458077 8 7 0 4.979575 7.079153 3.073180 9 7 0 2.051277 7.512394 8.467069 10 7 0 -0.486762 9.388455 15.400593 11 6 0 4.606377 6.279129 1.178541 12 6 0 5.483536 7.910206 2.148498 13 6 0 4.950064 7.183756 4.521717 14 6 0 3.545542 6.938748 5.042109 15 6 0 2.435114 8.036280 4.933708 16 6 0 1.072688 7.564833 4.587322 17 6 0 0.123246 8.443638 4.216082 18 6 0 0.363702 9.863861 4.398331 19 6 0 1.651383 10.255469 4.347531 20 6 0 2.672408 9.404201 4.442841 21 6 0 3.087072 7.561463 6.294308 22 6 0 2.307750 6.889520 7.353867 23 6 0 1.028128 5.482505 8.855837 24 6 0 1.325786 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646777 26 6 0 0.400855 6.469994 11.652985 27 6 0 0.030709 7.006954 12.875396 28 6 0 0.199847 8.375815 13.111744 29 6 0 0.742306 9.196081 12.116969 30 6 0 1.107094 8.648736 10.896920 31 6 0 -0.179914 8.936373 14.377803 32 1 0 4.258754 5.613528 0.402110 33 1 0 5.981527 8.834241 2.400722 34 1 0 0.846882 6.508620 4.651953 35 1 0 -0.458169 10.489146 4.741336 36 1 0 3.722787 8.338676 6.706018 37 1 0 0.461484 4.693819 9.328491 38 1 0 0.278800 5.404576 11.491287 39 1 0 -0.383044 6.371469 13.650055 40 1 0 0.873976 10.256036 12.302693 41 1 0 1.528075 9.277146 10.121275 42 1 0 5.324957 8.165703 4.797662 43 1 0 5.599272 6.415118 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975416 5.283235 0.000000 4 O 2.854147 4.945040 4.232378 0.000000 5 H 3.744473 5.129943 4.330850 0.977818 0.000000 6 N 7.610532 7.060179 4.029719 4.811719 4.098826 7 N 5.594461 6.047124 4.020524 2.741241 1.921505 8 N 5.649330 6.218609 2.980170 2.945877 2.502910 9 N 2.566544 5.585006 5.341369 4.209855 5.164888 10 N 9.357857 11.604536 12.253984 11.762827 12.730162 11 C 6.846354 6.566666 4.474491 4.010244 3.149162 12 C 6.916841 6.822381 3.007255 4.245022 3.750436 13 C 4.691664 6.152103 2.793100 2.416591 2.487030 14 C 3.363035 4.918876 2.994744 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939591 16 C 3.594708 2.338236 3.601595 2.814479 3.168212 17 C 4.682515 1.341278 3.989131 4.144469 4.399879 18 C 5.585218 2.406953 3.564017 5.056084 5.351209 19 C 5.789467 3.576361 2.343421 4.862340 5.128884 20 C 5.117098 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859102 3.272675 2.401442 3.208893 22 C 1.742937 4.996788 4.688719 2.912801 3.870842 23 C 1.715099 5.974762 7.074619 4.522555 5.441053 24 C 2.543793 6.103486 6.661274 4.951510 5.917029 25 C 3.990563 7.097479 7.702962 6.407599 7.375250 26 C 4.708874 8.058563 9.048195 7.373598 8.331921 27 C 6.083945 9.112512 10.084698 8.707703 9.671471 28 C 6.769447 9.318132 9.958158 9.179398 10.147344 29 C 6.299593 8.510707 8.758892 8.431551 9.386547 30 C 4.982652 7.372996 7.549934 7.046597 8.000638 31 C 8.200849 10.565252 11.211901 10.607806 11.575438 32 H 7.357632 6.845319 5.439181 4.589616 3.644749 33 H 7.422595 7.292263 2.747345 4.936496 4.594796 34 H 3.026720 2.593131 4.475468 2.434417 2.787919 35 H 6.189533 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601367 3.072199 3.328581 4.060265 37 H 2.447283 6.568868 8.109411 5.294507 6.158281 38 H 4.436489 8.158556 9.397653 7.228466 8.158792 39 H 6.782577 9.923983 11.104978 9.500522 10.454099 40 H 7.123270 8.923136 8.888344 9.048145 9.982966 41 H 4.915907 6.878557 6.613217 6.597484 7.520616 42 H 5.280938 6.500690 2.262598 3.352369 3.521167 43 H 4.705720 6.982300 3.837326 2.602948 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625577 6.152778 0.000000 10 N 15.692318 14.241993 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906809 12.360004 14 C 4.482831 2.875967 2.439846 3.780509 11.382386 15 C 4.939946 3.754938 3.294229 3.592552 10.950863 16 C 5.567005 4.248866 4.218090 4.001603 11.076295 17 C 6.188377 5.228549 5.172232 4.759770 11.240911 18 C 6.480329 5.909398 5.551299 4.993189 11.045319 19 C 5.720207 5.397876 4.773868 4.965377 11.291304 20 C 4.790564 4.292774 3.550330 4.489894 11.404075 21 C 5.789279 4.341412 3.766943 2.407524 9.951614 22 C 7.091380 5.398183 5.049643 1.301142 8.877149 23 C 9.195593 7.255111 7.183478 2.306171 7.770789 24 C 9.307865 7.569490 7.258465 1.376669 6.866863 25 C 10.636321 8.983058 8.586947 2.458409 5.391225 26 C 11.812571 10.040202 9.744169 3.736382 4.832167 27 C 13.047322 11.342775 10.980890 4.875603 3.509407 28 C 13.224815 11.694983 11.193745 5.074080 2.595322 29 C 12.193005 10.809218 10.209112 4.227290 3.511381 30 C 10.865999 9.435929 8.869645 2.843752 4.834318 31 C 14.584245 13.101582 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177901 33 H 2.148647 3.228254 2.129892 7.348109 14.530745 34 H 5.852561 4.211142 4.460626 4.124711 11.207377 35 H 7.527434 6.992481 6.631731 5.388827 10.715974 36 H 6.043899 4.889516 4.045173 2.564760 9.716891 37 H 10.054822 8.032609 8.076626 3.348709 7.733640 38 H 11.852759 9.950854 9.786012 4.090289 5.633831 39 H 13.956590 12.179333 11.879764 5.838747 3.489605 40 H 12.511715 11.286185 10.589261 4.860619 3.493034 41 H 10.090126 8.811872 8.149827 2.474770 5.651828 42 H 3.932299 3.306860 2.067297 4.960680 12.152915 43 H 4.154911 2.790447 2.084614 5.115217 12.454136 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615597 1.517734 0.000000 15 C 4.680090 4.131122 2.687286 1.565049 0.000000 16 C 5.075409 5.052002 3.896609 2.591104 1.482717 17 C 5.831828 5.769936 4.997888 3.828724 2.454723 18 C 6.420097 5.923784 5.313464 4.369765 2.813793 19 C 5.880967 5.002140 4.510771 3.882128 2.425415 20 C 4.915482 3.924089 3.181872 2.683271 1.472571 21 C 5.488510 4.801292 2.599130 1.471723 1.581687 22 C 6.617470 6.182498 3.884516 2.622742 2.681128 23 C 8.507605 8.410279 6.087728 4.796096 4.887174 24 C 8.803029 8.386421 6.042509 4.837522 4.723847 25 C 10.203484 9.658058 7.322803 6.191118 5.953959 26 C 11.288792 10.873966 8.488801 7.335698 7.193062 27 C 12.581052 12.067126 9.696147 8.585982 8.361285 28 C 12.892437 12.178955 9.888080 8.853126 8.484809 29 C 11.961976 11.113198 8.913054 7.937716 7.470608 30 C 10.597495 9.809870 7.586685 6.568782 6.139921 31 C 14.289509 13.516050 11.248590 10.248157 9.840705 32 H 1.080144 3.134436 4.462588 4.877958 5.452593 33 H 3.148550 1.079562 2.878652 4.062492 4.430553 34 H 5.123579 5.452549 4.160393 2.760434 2.221624 35 H 7.487815 6.976933 6.342146 5.359617 3.797979 36 H 5.964517 4.904570 2.758843 2.181697 2.211476 37 H 9.279818 9.333727 7.032227 5.737960 5.863564 38 H 11.218088 10.984315 8.576776 7.390344 7.387652 39 H 13.432852 13.002703 10.603226 9.479046 9.310656 40 H 12.389244 11.395554 9.305750 8.417704 7.852796 41 H 9.921519 9.004409 6.888203 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901872 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725792 4.038875 3.620610 2.644912 22 C 3.104061 4.127110 4.621820 4.560536 3.864022 23 C 4.749557 5.578033 6.285468 6.595033 6.128449 24 C 4.827625 5.531204 5.927180 6.117638 5.736734 25 C 6.067547 6.585345 6.785164 7.002191 6.782388 26 C 7.181478 7.699343 8.009352 8.322458 8.108989 27 C 8.371924 8.778174 8.951728 9.268436 9.156055 28 C 8.607283 8.896251 8.841080 9.080280 9.073093 29 C 7.711401 7.960743 7.756716 7.893852 7.915861 30 C 6.402113 6.756006 6.652880 6.765525 6.684016 31 C 9.965122 10.178177 10.037212 10.281052 10.346888 32 H 5.610223 6.297486 7.014738 6.626639 5.763089 33 H 5.521713 6.145531 6.050662 4.955814 3.930059 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351443 3.677943 2.713044 37 H 5.576287 6.349195 7.144605 7.560276 7.137609 38 H 7.277479 7.885982 8.378691 8.743478 8.450263 39 H 9.256154 9.672128 9.917098 10.284031 10.163958 40 H 8.173678 8.321157 7.930518 7.993057 8.107851 41 H 5.810682 6.126956 5.869590 5.857341 5.793984 42 H 4.299660 5.241496 5.259017 4.250280 2.948862 43 H 4.684334 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031937 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315480 7.332223 9.050945 9.467982 10.897948 33 H 5.015759 6.466237 8.799932 8.613838 9.790035 34 H 2.970565 3.095086 4.331097 4.712686 6.045198 35 H 4.853018 5.237646 6.648658 6.199356 6.863571 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889922 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216832 7.364726 43 H 3.071435 4.103665 6.084772 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243899 13.624968 12.745118 11.370421 33 H 11.060648 12.184827 12.180475 11.044719 9.796932 34 H 7.015332 8.278858 8.687528 7.934724 6.606619 35 H 8.041294 8.861580 8.658111 7.583741 6.612743 36 H 6.244974 7.312055 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769077 8.696817 7.431328 43 H 8.483102 9.704571 9.980985 9.093747 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076728 5.522973 6.069689 0.000000 35 H 9.764734 8.052943 7.048891 4.189956 0.000000 36 H 8.628129 6.888610 4.887029 3.979838 5.095575 37 H 6.626176 9.743993 9.777932 5.031108 7.448058 38 H 4.584320 11.783613 11.265969 6.951123 8.482795 39 H 2.673876 14.058051 13.157526 9.082806 9.814590 40 H 2.675496 13.214896 11.231990 8.519253 7.681346 41 H 4.599064 10.739687 8.923919 6.167839 5.861558 42 H 11.075949 5.193387 2.573587 4.777061 6.232664 43 H 11.342322 4.808166 3.534776 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283907 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299458 0.000000 41 H 4.166710 4.772107 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825652 10.684821 8.972525 43 H 3.210383 6.966716 8.492547 10.558851 9.547264 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907880973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566929212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000017 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000047 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001149 -0.000000201 0.000000019 2 9 -0.000000296 -0.000001787 -0.000000015 3 9 -0.000001139 0.000000813 -0.000000079 4 8 0.000000935 0.000000413 0.000000097 5 1 0.000001128 0.000000487 0.000000009 6 7 -0.000000011 0.000001397 -0.000000003 7 7 0.000000838 0.000001018 0.000000046 8 7 0.000000160 0.000001335 -0.000000018 9 7 0.000000104 -0.000000043 0.000000081 10 7 -0.000000853 -0.000001109 -0.000000010 11 6 0.000000631 0.000001095 -0.000000039 12 6 -0.000000185 0.000001581 -0.000000013 13 6 0.000000221 0.000001339 0.000000022 14 6 0.000000402 0.000000717 -0.000000028 15 6 -0.000000386 -0.000000020 -0.000000056 16 6 0.000000078 -0.000000651 0.000000054 17 6 -0.000000390 -0.000001071 0.000000031 18 6 -0.000001285 -0.000001077 -0.000000071 19 6 -0.000001378 -0.000000297 -0.000000062 20 6 -0.000000875 0.000000165 -0.000000038 21 6 -0.000000032 0.000000500 0.000000002 22 6 0.000000345 0.000000042 -0.000000000 23 6 0.000001086 -0.000000530 0.000000105 24 6 0.000000475 -0.000000340 0.000000024 25 6 0.000000207 -0.000000543 0.000000011 26 6 0.000000590 -0.000000754 0.000000067 27 6 0.000000399 -0.000000984 0.000000014 28 6 -0.000000367 -0.000000775 0.000000037 29 6 -0.000000806 -0.000000583 -0.000000080 30 6 -0.000000485 -0.000000387 0.000000004 31 6 -0.000000601 -0.000000993 -0.000000074 32 1 0.000000965 0.000000886 0.000000050 33 1 -0.000000699 0.000001824 -0.000000092 34 1 0.000000543 -0.000000700 0.000000014 35 1 -0.000001500 -0.000001413 -0.000000064 36 1 -0.000000420 0.000000840 -0.000000042 37 1 0.000001534 -0.000000801 0.000000080 38 1 0.000001172 -0.000000816 0.000000107 39 1 0.000000710 -0.000001116 0.000000068 40 1 -0.000001342 -0.000000495 -0.000000080 41 1 -0.000000884 -0.000000228 -0.000000041 42 1 -0.000000304 0.000001539 -0.000000067 43 1 0.000000568 0.000001719 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 103 DE= -3.59D-11 DEPred=-3.13D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00189 0.00218 0.00388 0.00972 0.01019 Eigenvalues --- 0.01278 0.01354 0.01554 0.01707 0.01820 Eigenvalues --- 0.01889 0.01923 0.01968 0.02058 0.02102 Eigenvalues --- 0.02131 0.02155 0.02163 0.02200 0.02205 Eigenvalues --- 0.02216 0.02225 0.02268 0.02360 0.02380 Eigenvalues --- 0.02489 0.02530 0.02581 0.02648 0.02993 Eigenvalues --- 0.03423 0.03704 0.04649 0.05088 0.05468 Eigenvalues --- 0.05762 0.05828 0.06373 0.06834 0.07391 Eigenvalues --- 0.08103 0.08672 0.09243 0.10318 0.11938 Eigenvalues --- 0.13056 0.15117 0.15825 0.15866 0.15953 Eigenvalues --- 0.16000 0.16008 0.16015 0.16060 0.16205 Eigenvalues --- 0.16548 0.17593 0.18499 0.20906 0.21441 Eigenvalues --- 0.22019 0.22570 0.22896 0.23537 0.23889 Eigenvalues --- 0.23972 0.24535 0.24746 0.24930 0.24997 Eigenvalues --- 0.25178 0.25548 0.25979 0.27028 0.27905 Eigenvalues --- 0.29498 0.30135 0.30890 0.31557 0.32996 Eigenvalues --- 0.33334 0.33877 0.34373 0.34924 0.34977 Eigenvalues --- 0.35193 0.35237 0.35318 0.35397 0.35410 Eigenvalues --- 0.35456 0.35602 0.35656 0.35815 0.35912 Eigenvalues --- 0.36083 0.36636 0.37055 0.40465 0.42245 Eigenvalues --- 0.42554 0.43389 0.44777 0.45871 0.46585 Eigenvalues --- 0.46694 0.47694 0.48277 0.49423 0.50165 Eigenvalues --- 0.50655 0.51726 0.52548 0.53041 0.54268 Eigenvalues --- 0.54576 0.56569 0.57952 0.58327 0.61603 Eigenvalues --- 0.64170 0.68032 1.28264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.39860676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66292 0.33708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000012 0.000004 NO Predicted change in Energy=-8.316836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678145 5.265795 7.283555 2 9 0 -1.111010 8.030004 3.892734 3 9 0 3.897593 9.709776 3.962315 4 8 0 3.114811 5.645538 4.846767 5 1 0 3.305226 5.419892 3.914589 6 7 0 5.271701 7.433079 0.934587 7 7 0 4.407537 6.016282 2.458083 8 7 0 4.979578 7.079151 3.073187 9 7 0 2.051271 7.512396 8.467070 10 7 0 -0.486742 9.388446 15.400605 11 6 0 4.606384 6.279125 1.178548 12 6 0 5.483539 7.910204 2.148505 13 6 0 4.950062 7.183755 4.521724 14 6 0 3.545539 6.938750 5.042111 15 6 0 2.435111 8.036282 4.933703 16 6 0 1.072687 7.564834 4.587309 17 6 0 0.123247 8.443640 4.216062 18 6 0 0.363702 9.863863 4.398313 19 6 0 1.651384 10.255471 4.347521 20 6 0 2.672408 9.404203 4.442838 21 6 0 3.087063 7.561466 6.294307 22 6 0 2.307738 6.889524 7.353864 23 6 0 1.028112 5.482511 8.855833 24 6 0 1.325779 6.727932 9.335110 25 6 0 0.937903 7.282068 10.646780 26 6 0 0.400868 6.469990 11.652992 27 6 0 0.030728 7.006948 12.875405 28 6 0 0.199857 8.375811 13.111752 29 6 0 0.742301 9.196081 12.116972 30 6 0 1.107085 8.648737 10.896920 31 6 0 -0.179899 8.936367 14.377813 32 1 0 4.258763 5.613524 0.402116 33 1 0 5.981528 8.834240 2.400730 34 1 0 0.846880 6.508622 4.651939 35 1 0 -0.458171 10.489147 4.741312 36 1 0 3.722775 8.338681 6.706017 37 1 0 0.461466 4.693826 9.328486 38 1 0 0.278821 5.404571 11.491295 39 1 0 -0.383014 6.371460 13.650068 40 1 0 0.873964 10.256036 12.302694 41 1 0 1.528055 9.277150 10.121272 42 1 0 5.324956 8.165702 4.797669 43 1 0 5.599267 6.415116 4.949528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975413 5.283235 0.000000 4 O 2.854147 4.945040 4.232379 0.000000 5 H 3.744472 5.129941 4.330853 0.977819 0.000000 6 N 7.610530 7.060166 4.029722 4.811717 4.098824 7 N 5.594461 6.047120 4.020529 2.741241 1.921505 8 N 5.649330 6.218604 2.980173 2.945877 2.502909 9 N 2.566544 5.585023 5.341367 4.209854 5.164887 10 N 9.357857 11.604575 12.253984 11.762825 12.730161 11 C 6.846353 6.566656 4.474496 4.010243 3.149161 12 C 6.916839 6.822372 3.007256 4.245020 3.750434 13 C 4.691666 6.152102 2.793101 2.416591 2.487029 14 C 3.363036 4.918876 2.994743 1.376983 1.906827 15 C 3.710849 3.695758 2.425497 2.487007 2.939590 16 C 3.594705 2.338236 3.601595 2.814478 3.168211 17 C 4.682512 1.341278 3.989132 4.144468 4.399878 18 C 5.585214 2.406953 3.564018 5.056083 5.351208 19 C 5.789464 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996794 4.688717 2.912800 3.870842 23 C 1.715099 5.974773 7.074617 4.522555 5.441053 24 C 2.543793 6.103506 6.661272 4.951509 5.917028 25 C 3.990563 7.097506 7.702961 6.407598 7.375250 26 C 4.708875 8.058599 9.048194 7.373596 8.331920 27 C 6.083945 9.112551 10.084697 8.707700 9.671469 28 C 6.769447 9.318167 9.958158 9.179397 10.147343 29 C 6.299593 8.510734 8.758892 8.431551 9.386548 30 C 4.982651 7.373018 7.549933 7.046597 8.000638 31 C 8.200849 10.565290 11.211900 10.607804 11.575437 32 H 7.357629 6.845308 5.439186 4.589615 3.644749 33 H 7.422594 7.292253 2.747343 4.936495 4.594795 34 H 3.026719 2.593131 4.475468 2.434416 2.787917 35 H 6.189528 2.682102 4.492988 6.019790 6.367415 36 H 3.735866 5.601367 3.072192 3.328581 4.060265 37 H 2.447283 6.568878 8.109409 5.294507 6.158281 38 H 4.436490 8.158594 9.397651 7.228462 8.158789 39 H 6.782577 9.924027 11.104977 9.500519 10.454097 40 H 7.123270 8.923159 8.888344 9.048146 9.982967 41 H 4.915906 6.878570 6.613216 6.597485 7.520618 42 H 5.280940 6.500691 2.262598 3.352369 3.521167 43 H 4.705722 6.982298 3.837326 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625577 6.152777 0.000000 10 N 15.692317 14.241992 13.681329 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423188 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906807 12.359998 14 C 4.482829 2.875967 2.439846 3.780509 11.382385 15 C 4.939942 3.754938 3.294228 3.592557 10.950872 16 C 5.566997 4.248864 4.218087 4.001614 11.076315 17 C 6.188367 5.228546 5.172228 4.759785 11.240940 18 C 6.480321 5.909397 5.551297 4.993202 11.045348 19 C 5.720202 5.397877 4.773868 4.965385 11.291323 20 C 4.790561 4.292776 3.550330 4.489898 11.404085 21 C 5.789277 4.341412 3.766943 2.407524 9.951613 22 C 7.091378 5.398183 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183477 2.306171 7.770789 24 C 9.307863 7.569490 7.258463 1.376669 6.866862 25 C 10.636319 8.983057 8.586945 2.458409 5.391224 26 C 11.812568 10.040199 9.744164 3.736381 4.832167 27 C 13.047319 11.342772 10.980885 4.875602 3.509407 28 C 13.224813 11.694982 11.193742 5.074080 2.595322 29 C 12.193005 10.809219 10.209112 4.227290 3.511381 30 C 10.865999 9.435930 8.869646 2.843753 4.834318 31 C 14.584243 13.101581 12.564396 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177902 33 H 2.148646 3.228254 2.129892 7.348107 14.530741 34 H 5.852552 4.211137 4.460623 4.124723 11.207398 35 H 7.527426 6.992480 6.631730 5.388842 10.716011 36 H 6.043897 4.889517 4.045174 2.564757 9.716887 37 H 10.054820 8.032609 8.076626 3.348709 7.733640 38 H 11.852754 9.950850 9.786005 4.090287 5.633831 39 H 13.956586 12.179329 11.879758 5.838746 3.489605 40 H 12.511716 11.286187 10.589262 4.860620 3.493034 41 H 10.090127 8.811875 8.149830 2.474772 5.651827 42 H 3.932299 3.306860 2.067297 4.960678 12.152909 43 H 4.154913 2.790446 2.084614 5.115213 12.454124 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680088 4.131118 2.687287 1.565049 0.000000 16 C 5.075403 5.051995 3.896609 2.591104 1.482717 17 C 5.831821 5.769928 4.997888 3.828724 2.454722 18 C 6.420092 5.923778 5.313465 4.369765 2.813793 19 C 5.880965 5.002136 4.510772 3.882128 2.425416 20 C 4.915482 3.924086 3.181873 2.683271 1.472571 21 C 5.488509 4.801290 2.599131 1.471723 1.581687 22 C 6.617469 6.182496 3.884516 2.622742 2.681130 23 C 8.507604 8.410277 6.087727 4.796096 4.887176 24 C 8.803028 8.386419 6.042507 4.837521 4.723852 25 C 10.203483 9.658055 7.322800 6.191118 5.953966 26 C 11.288790 10.873961 8.488794 7.335696 7.193070 27 C 12.581051 12.067121 9.696139 8.585980 8.361293 28 C 12.892437 12.178952 9.888075 8.853125 8.484817 29 C 11.961977 11.113197 8.913053 7.937716 7.470615 30 C 10.597496 9.809870 7.586684 6.568782 6.139928 31 C 14.289508 13.516047 11.248584 10.248155 9.840714 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123571 5.452542 4.160392 2.760435 2.221623 35 H 7.487810 6.976927 6.342147 5.359617 3.797979 36 H 5.964517 4.904570 2.758845 2.181697 2.211475 37 H 9.279817 9.333725 7.032226 5.737961 5.863565 38 H 11.218084 10.984308 8.576766 7.390340 7.387659 39 H 13.432849 13.002697 10.603216 9.479043 9.310665 40 H 12.389246 11.395555 9.305750 8.417705 7.852803 41 H 9.921521 9.004411 6.888206 5.944428 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901872 3.177171 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725793 4.038876 3.620609 2.644911 22 C 3.104065 4.127115 4.621823 4.560537 3.864022 23 C 4.749563 5.578041 6.285473 6.595036 6.128450 24 C 4.827636 5.531219 5.927193 6.117646 5.736738 25 C 6.067562 6.585366 6.785183 7.002203 6.782393 26 C 7.181497 7.699370 8.009377 8.322474 8.108997 27 C 8.371945 8.778204 8.951756 9.268454 9.156064 28 C 8.607301 8.896278 8.841106 9.080297 9.073102 29 C 7.711417 7.960764 7.756737 7.893865 7.915868 30 C 6.402126 6.756024 6.652897 6.765537 6.684022 31 C 9.965142 10.178205 10.037240 10.281070 10.346896 32 H 5.610217 6.297478 7.014732 6.626637 5.763089 33 H 5.521706 6.145523 6.050655 4.955809 3.930055 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713040 37 H 5.576292 6.349202 7.144609 7.560279 7.137609 38 H 7.277499 7.886010 8.378716 8.743493 8.450270 39 H 9.256177 9.672161 9.917128 10.284051 10.163967 40 H 8.173691 8.321176 7.930536 7.993069 8.107858 41 H 5.810691 6.126967 5.869600 5.857348 5.793988 42 H 4.299661 5.241497 5.259019 4.250283 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467982 10.897948 33 H 5.015758 6.466235 8.799930 8.613835 9.790032 34 H 2.970567 3.095092 4.331105 4.712699 6.045215 35 H 4.853019 5.237649 6.648664 6.199371 6.863595 36 H 1.085218 2.126521 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741017 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946886 6.154675 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031199 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216830 7.364723 43 H 3.071436 4.103664 6.084770 6.131385 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624969 12.745119 11.370422 33 H 11.060642 12.184821 12.180471 11.044718 9.796931 34 H 7.015352 8.278879 8.687547 7.934740 6.606632 35 H 8.041324 8.861614 8.658144 7.583767 6.612764 36 H 6.244969 7.312050 7.310661 6.236729 4.949913 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609154 9.727353 9.769072 8.696816 7.431328 43 H 8.483089 9.704557 9.980974 9.093742 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076748 5.522964 6.069683 0.000000 35 H 9.764769 8.052937 7.048884 4.189956 0.000000 36 H 8.628125 6.888609 4.887028 3.979840 5.095575 37 H 6.626176 9.743992 9.777930 5.031115 7.448063 38 H 4.584320 11.783611 11.265961 6.951145 8.482827 39 H 2.673876 14.058051 13.157518 9.082829 9.814628 40 H 2.675495 13.214898 11.231991 8.519266 7.681368 41 H 4.599063 10.739689 8.923921 6.167848 5.861570 42 H 11.075943 5.193387 2.573587 4.777061 6.232667 43 H 11.342311 4.808166 3.534779 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283914 0.000000 39 H 8.303451 4.712077 2.456257 0.000000 40 H 6.566183 6.320937 4.954723 4.299458 0.000000 41 H 4.166711 4.772104 4.293532 4.954556 2.478841 42 H 2.497739 7.499051 8.825642 10.684811 8.972527 43 H 3.210386 6.966715 8.492530 10.558834 9.547262 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904674652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563722934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3198 3167. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2897 913. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001257 -0.000000312 0.000000127 2 9 -0.000000125 -0.000001736 0.000000096 3 9 -0.000001042 0.000000790 -0.000000172 4 8 0.000001015 0.000000435 -0.000000036 5 1 0.000001070 0.000000520 0.000000141 6 7 0.000000038 0.000001428 -0.000000040 7 7 0.000000717 0.000001033 0.000000014 8 7 0.000000237 0.000001328 0.000000045 9 7 0.000000018 0.000000061 -0.000000029 10 7 -0.000000880 -0.000001097 -0.000000066 11 6 0.000000601 0.000001101 0.000000012 12 6 -0.000000166 0.000001537 -0.000000083 13 6 0.000000212 0.000001391 -0.000000031 14 6 0.000000255 0.000000453 0.000000010 15 6 0.000000020 0.000000126 0.000000078 16 6 -0.000000114 -0.000000663 -0.000000034 17 6 -0.000000701 -0.000001161 -0.000000079 18 6 -0.000000996 -0.000000810 -0.000000013 19 6 -0.000001507 -0.000000536 -0.000000030 20 6 -0.000001134 0.000000389 -0.000000132 21 6 -0.000000001 0.000000501 -0.000000068 22 6 0.000000366 0.000000072 0.000000080 23 6 0.000001129 -0.000000543 0.000000057 24 6 0.000000444 -0.000000387 0.000000005 25 6 0.000000188 -0.000000508 0.000000013 26 6 0.000000616 -0.000000789 0.000000060 27 6 0.000000273 -0.000000914 0.000000016 28 6 -0.000000359 -0.000000841 -0.000000040 29 6 -0.000000727 -0.000000555 -0.000000020 30 6 -0.000000484 -0.000000417 -0.000000022 31 6 -0.000000631 -0.000000969 0.000000071 32 1 0.000000941 0.000000882 0.000000046 33 1 -0.000000662 0.000001836 -0.000000046 34 1 0.000000530 -0.000000828 0.000000042 35 1 -0.000001509 -0.000001455 -0.000000052 36 1 -0.000000375 0.000000800 -0.000000011 37 1 0.000001515 -0.000000793 0.000000107 38 1 0.000001134 -0.000000826 0.000000058 39 1 0.000000633 -0.000001092 0.000000038 40 1 -0.000001293 -0.000000513 -0.000000054 41 1 -0.000000779 -0.000000244 -0.000000031 42 1 -0.000000318 0.000001596 -0.000000031 43 1 0.000000591 0.000001710 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 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 19 69 71 104 DE= 1.91D-11 DEPred=-8.32D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00207 0.00266 0.00381 0.00931 0.01026 Eigenvalues --- 0.01245 0.01355 0.01550 0.01705 0.01821 Eigenvalues --- 0.01887 0.01931 0.01965 0.02056 0.02102 Eigenvalues --- 0.02127 0.02155 0.02162 0.02199 0.02205 Eigenvalues --- 0.02214 0.02225 0.02269 0.02335 0.02369 Eigenvalues --- 0.02488 0.02529 0.02580 0.02646 0.02968 Eigenvalues --- 0.03414 0.03742 0.04698 0.05184 0.05462 Eigenvalues --- 0.05794 0.05894 0.06417 0.06825 0.07383 Eigenvalues --- 0.08073 0.08567 0.09239 0.10408 0.11980 Eigenvalues --- 0.12944 0.15168 0.15834 0.15871 0.15971 Eigenvalues --- 0.15998 0.16007 0.16017 0.16061 0.16213 Eigenvalues --- 0.16522 0.17548 0.18766 0.20921 0.21231 Eigenvalues --- 0.22025 0.22587 0.22900 0.23346 0.23888 Eigenvalues --- 0.23994 0.24410 0.24788 0.24925 0.25002 Eigenvalues --- 0.25107 0.25502 0.25976 0.27008 0.28052 Eigenvalues --- 0.29218 0.30185 0.30800 0.31024 0.32986 Eigenvalues --- 0.33335 0.33943 0.34346 0.34954 0.34979 Eigenvalues --- 0.35189 0.35293 0.35317 0.35401 0.35419 Eigenvalues --- 0.35460 0.35608 0.35648 0.35804 0.35889 Eigenvalues --- 0.36083 0.36643 0.37048 0.40227 0.42189 Eigenvalues --- 0.42549 0.43497 0.44172 0.45873 0.46525 Eigenvalues --- 0.46660 0.47614 0.48247 0.48886 0.50185 Eigenvalues --- 0.50456 0.51813 0.52541 0.52958 0.54110 Eigenvalues --- 0.54609 0.56561 0.58063 0.58303 0.61639 Eigenvalues --- 0.64199 0.68224 1.28328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.48170836D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07078135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00001 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0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.649514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678221 5.265765 7.283576 2 9 0 -1.111032 8.029999 3.892863 3 9 0 3.897566 9.709767 3.962265 4 8 0 3.114831 5.645530 4.846757 5 1 0 3.305229 5.419890 3.914575 6 7 0 5.271692 7.433086 0.934559 7 7 0 4.407515 6.016299 2.458058 8 7 0 4.979571 7.079160 3.073160 9 7 0 2.051295 7.512388 8.467067 10 7 0 -0.486826 9.388485 15.400551 11 6 0 4.606361 6.279140 1.178522 12 6 0 5.483539 7.910207 2.148477 13 6 0 4.950069 7.183761 4.521698 14 6 0 3.545554 6.938743 5.042102 15 6 0 2.435124 8.036272 4.933716 16 6 0 1.072689 7.564825 4.587358 17 6 0 0.123236 8.443633 4.216153 18 6 0 0.363696 9.863856 4.398410 19 6 0 1.651375 10.255462 4.347575 20 6 0 2.672404 9.404194 4.442846 21 6 0 3.087098 7.561454 6.294308 22 6 0 2.307783 6.889508 7.353871 23 6 0 1.028173 5.482487 8.855845 24 6 0 1.325810 6.727920 9.335110 25 6 0 0.937911 7.282066 10.646769 26 6 0 0.400815 6.470005 11.652963 27 6 0 0.030651 7.006974 12.875365 28 6 0 0.199818 8.375830 13.111719 29 6 0 0.742323 9.196083 12.116959 30 6 0 1.107128 8.648730 10.896917 31 6 0 -0.179962 8.936397 14.377769 32 1 0 4.258729 5.613543 0.402092 33 1 0 5.981539 8.834237 2.400702 34 1 0 0.846887 6.508611 4.651984 35 1 0 -0.458165 10.489136 4.741446 36 1 0 3.722816 8.338666 6.706015 37 1 0 0.461539 4.693797 9.328503 38 1 0 0.278733 5.404591 11.491260 39 1 0 -0.383139 6.371498 13.650011 40 1 0 0.874016 10.256034 12.302687 41 1 0 1.528144 9.277130 10.121284 42 1 0 5.324956 8.165711 4.797640 43 1 0 5.599287 6.415128 4.949493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188242 0.000000 3 F 5.975429 5.283227 0.000000 4 O 2.854147 4.945051 4.232378 0.000000 5 H 3.744473 5.129961 4.330840 0.977818 0.000000 6 N 7.610540 7.060243 4.029702 4.811725 4.098832 7 N 5.594459 6.047149 4.020496 2.741238 1.921504 8 N 5.649328 6.218637 2.980157 2.945878 2.502913 9 N 2.566544 5.584942 5.341389 4.209859 5.164889 10 N 9.357859 11.604395 12.253999 11.762831 12.730163 11 C 6.846358 6.566715 4.474463 4.010246 3.149165 12 C 6.916846 6.822433 3.007250 4.245027 3.750441 13 C 4.691659 6.152113 2.793105 2.416592 2.487033 14 C 3.363033 4.918880 2.994752 1.376983 1.906826 15 C 3.710856 3.695759 2.425498 2.487009 2.939589 16 C 3.594710 2.338236 3.601590 2.814485 3.168220 17 C 4.682511 1.341278 3.989126 4.144477 4.399892 18 C 5.585212 2.406954 3.564016 5.056089 5.351219 19 C 5.789464 3.576359 2.343421 4.862341 5.128886 20 C 5.117103 4.062669 1.351057 3.806107 4.068687 21 C 2.869455 4.859091 3.272695 2.401445 3.208894 22 C 1.742937 4.996758 4.688738 2.912804 3.870844 23 C 1.715099 5.974714 7.074634 4.522556 5.441053 24 C 2.543794 6.103414 6.661292 4.951513 5.917030 25 C 3.990564 7.097381 7.702979 6.407603 7.375251 26 C 4.708875 8.058437 9.048213 7.373607 8.331927 27 C 6.083946 9.112374 10.084715 8.707711 9.671476 28 C 6.769449 9.318006 9.958175 9.179403 10.147345 29 C 6.299595 8.510607 8.758908 8.431551 9.386545 30 C 4.982654 7.372912 7.549950 7.046596 8.000635 31 C 8.200851 10.565117 11.211916 10.607811 11.575440 32 H 7.357635 6.845369 5.439147 4.589616 3.644750 33 H 7.422600 7.292318 2.747357 4.936503 4.594803 34 H 3.026724 2.593132 4.475461 2.434423 2.787926 35 H 6.189521 2.682103 4.492988 6.019794 6.367425 36 H 3.735862 5.601355 3.072234 3.328583 4.060266 37 H 2.447282 6.568821 8.109424 5.294507 6.158279 38 H 4.436490 8.158422 9.397673 7.228480 8.158803 39 H 6.782578 9.923830 11.104995 9.500532 10.454107 40 H 7.123272 8.923047 8.888358 9.048143 9.982961 41 H 4.915909 6.878503 6.613233 6.597479 7.520609 42 H 5.280931 6.500691 2.262610 3.352369 3.521169 43 H 4.705713 6.982311 3.837333 2.602952 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192430 6.625575 6.152781 0.000000 10 N 15.692323 14.241992 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821263 15.423187 12 C 1.321408 2.200126 1.341515 7.201606 14.609860 13 C 3.610147 2.432271 1.452609 4.906814 12.360019 14 C 4.482837 2.875963 2.439847 3.780511 11.382389 15 C 4.939960 3.754930 3.294229 3.592540 10.950840 16 C 5.567038 4.248872 4.218102 4.001569 11.076234 17 C 6.188430 5.228566 5.172254 4.759716 11.240803 18 C 6.480381 5.909411 5.551317 4.993131 11.045201 19 C 5.720243 5.397877 4.773878 4.965340 11.291227 20 C 4.790578 4.292764 3.550330 4.489884 11.404046 21 C 5.789286 4.341407 3.766942 2.407525 9.951614 22 C 7.091389 5.398180 5.049644 1.301142 8.877149 23 C 9.195600 7.255108 7.183478 2.306171 7.770792 24 C 9.307873 7.569489 7.258468 1.376669 6.866864 25 C 10.636328 8.983057 8.586952 2.458409 5.391226 26 C 11.812584 10.040208 9.744182 3.736386 4.832168 27 C 13.047333 11.342780 10.980903 4.875606 3.509408 28 C 13.224821 11.694982 11.193751 5.074081 2.595323 29 C 12.193006 10.809210 10.209110 4.227286 3.511382 30 C 10.866000 9.435920 8.869642 2.843747 4.834319 31 C 14.584250 13.101581 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177894 33 H 2.148647 3.228253 2.129891 7.348121 14.530760 34 H 5.852589 4.211146 4.460637 4.124684 11.207326 35 H 7.527489 6.992494 6.631748 5.388754 10.715818 36 H 6.043905 4.889513 4.045172 2.564766 9.716901 37 H 10.054828 8.032606 8.076626 3.348709 7.733644 38 H 11.852778 9.950867 9.786034 4.090297 5.633831 39 H 13.956604 12.179342 11.879783 5.838751 3.489605 40 H 12.511711 11.286172 10.589253 4.860613 3.493035 41 H 10.090122 8.811857 8.149814 2.474760 5.651828 42 H 3.932299 3.306859 2.067297 4.960683 12.152929 43 H 4.154907 2.790455 2.084614 5.115227 12.454165 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060497 3.615604 1.517735 0.000000 15 C 4.680093 4.131136 2.687282 1.565047 0.000000 16 C 5.075430 5.052032 3.896613 2.591106 1.482719 17 C 5.831865 5.769981 4.997895 3.828726 2.454723 18 C 6.420131 5.923828 5.313467 4.369765 2.813793 19 C 5.880985 5.002173 4.510770 3.882126 2.425413 20 C 4.915483 3.924106 3.181871 2.683272 1.472572 21 C 5.488511 4.801299 2.599127 1.471724 1.581686 22 C 6.617473 6.182506 3.884516 2.622742 2.681125 23 C 8.507607 8.410285 6.087728 4.796095 4.887169 24 C 8.803031 8.386430 6.042515 4.837523 4.723836 25 C 10.203484 9.658067 7.322812 6.191120 5.953944 26 C 11.288798 10.873983 8.488822 7.335706 7.193044 27 C 12.581057 12.067143 9.696168 8.585989 8.361263 28 C 12.892437 12.178965 9.888093 8.853129 8.484788 29 C 11.961971 11.113201 8.913056 7.937713 7.470589 30 C 10.597490 9.809873 7.586683 6.568778 6.139906 31 C 14.289508 13.516061 11.248604 10.248159 9.840682 32 H 1.080144 3.134436 4.462588 4.877957 5.452593 33 H 3.148550 1.079562 2.878650 4.062501 4.430572 34 H 5.123596 5.452573 4.160397 2.760436 2.221625 35 H 7.487852 6.976977 6.342144 5.359613 3.797977 36 H 5.964518 4.904577 2.758840 2.181699 2.211478 37 H 9.279820 9.333732 7.032226 5.737958 5.863559 38 H 11.218100 10.984339 8.576807 7.390357 7.387634 39 H 13.432859 13.002724 10.603254 9.479056 9.310633 40 H 12.389235 11.395551 9.305744 8.417698 7.852778 41 H 9.921510 9.004403 6.888188 5.944417 5.410471 42 H 4.144098 2.666177 1.086697 2.175198 2.895928 43 H 3.901874 3.177161 1.093293 2.121455 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640366 3.725781 4.038862 3.620600 2.644915 22 C 3.104046 4.127084 4.621793 4.560518 3.864021 23 C 4.749536 5.577996 6.285431 6.595011 6.128446 24 C 4.827590 5.531146 5.927121 6.117601 5.736724 25 C 6.067502 6.585268 6.785083 7.002139 6.782371 26 C 7.181421 7.699246 8.009253 8.322396 8.108968 27 C 8.371863 8.778069 8.951617 9.268366 9.156031 28 C 8.607228 8.896154 8.840975 9.080212 9.073069 29 C 7.711357 7.960664 7.756627 7.893794 7.915840 30 C 6.402076 6.755939 6.652805 6.765477 6.684000 31 C 9.965063 10.178073 10.037098 10.280978 10.346861 32 H 5.610241 6.297522 7.014770 6.626654 5.763086 33 H 5.521746 6.145580 6.050712 4.955856 3.930086 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480044 4.378060 4.351429 3.677935 2.713052 37 H 5.576268 6.349161 7.144571 7.560256 7.137606 38 H 7.277420 7.885881 8.378590 8.743416 8.450244 39 H 9.256087 9.672013 9.916978 10.283955 10.163931 40 H 8.173639 8.321087 7.930436 7.993002 8.107831 41 H 5.810659 6.126912 5.869537 5.857305 5.793974 42 H 4.299657 5.241494 5.259010 4.250272 2.948856 43 H 4.684339 5.885555 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413122 3.780041 2.421866 28 C 7.448268 6.309159 5.212491 4.271562 2.795904 29 C 6.486389 5.518873 4.950491 3.764435 2.421400 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624252 5.707287 4.231644 32 H 6.315480 7.332224 9.050946 9.467981 10.897945 33 H 5.015769 6.466246 8.799940 8.613849 9.790048 34 H 2.970564 3.095075 4.331079 4.712657 6.045160 35 H 4.852998 5.237609 6.648609 6.199279 6.863466 36 H 1.085218 2.126522 4.476676 3.905417 4.939802 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288663 4.841488 2.741010 2.737983 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946878 6.154670 5.889926 4.632301 3.404502 41 H 4.474330 3.737265 4.031205 2.675346 2.145878 42 H 2.759194 4.155279 6.490844 6.216835 7.364734 43 H 3.071430 4.103665 6.084775 6.131401 7.412082 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924728 13.243898 13.624963 12.745109 11.370414 33 H 11.060669 12.184848 12.180489 11.044725 9.796937 34 H 7.015281 8.278804 8.687481 7.934689 6.606590 35 H 8.041164 8.861434 8.657972 7.583623 6.612644 36 H 6.244988 7.312070 7.310674 6.236732 4.949912 37 H 2.926041 4.256369 5.285697 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609183 9.727382 9.769089 8.696816 7.431323 43 H 8.483138 9.704608 9.981010 9.093755 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076679 5.522988 6.069716 0.000000 35 H 9.764584 8.052980 7.048941 4.189957 0.000000 36 H 8.628139 6.888609 4.887037 3.979838 5.095553 37 H 6.626180 9.743993 9.777938 5.031091 7.448013 38 H 4.584320 11.783619 11.265998 6.951069 8.482664 39 H 2.673876 14.058052 13.157552 9.082746 9.814433 40 H 2.675496 13.214884 11.231990 8.519223 7.681237 41 H 4.599064 10.739677 8.923915 6.167823 5.861487 42 H 11.075962 5.193386 2.573585 4.777059 6.232652 43 H 11.342350 4.808170 3.534762 4.762621 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585520 2.283892 0.000000 39 H 8.303476 4.712069 2.456256 0.000000 40 H 6.566179 6.320948 4.954723 4.299458 0.000000 41 H 4.166697 4.772116 4.293532 4.954555 2.478842 42 H 2.497730 7.499049 8.825684 10.684850 8.972516 43 H 3.210375 6.966718 8.492596 10.558899 9.547262 41 42 43 41 H 0.000000 42 H 6.632663 0.000000 43 H 7.177234 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241885 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920035162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579083147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000082 -0.000058 0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 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 0.000001247 0.000000018 0.000000066 2 9 -0.000000334 -0.000001813 -0.000000042 3 9 -0.000001140 0.000000693 0.000000070 4 8 0.000000606 0.000000364 0.000000637 5 1 0.000001209 0.000000507 -0.000000388 6 7 -0.000000205 0.000001248 0.000000138 7 7 0.000000919 0.000001004 0.000000098 8 7 0.000000197 0.000001209 -0.000000230 9 7 0.000000133 -0.000000127 0.000000002 10 7 -0.000000829 -0.000001165 -0.000000137 11 6 0.000000600 0.000001122 -0.000000240 12 6 -0.000000063 0.000001747 0.000000235 13 6 0.000000034 0.000001323 0.000000003 14 6 0.000001062 0.000001255 -0.000000180 15 6 -0.000000866 -0.000000472 -0.000000036 16 6 0.000000181 -0.000000783 -0.000000009 17 6 -0.000000443 -0.000000542 0.000000011 18 6 -0.000001432 -0.000001552 -0.000000086 19 6 -0.000001431 -0.000000382 -0.000000079 20 6 -0.000000509 0.000000548 -0.000000108 21 6 -0.000000150 0.000000269 0.000000339 22 6 0.000000272 0.000000118 -0.000000184 23 6 0.000000906 -0.000000575 0.000000255 24 6 0.000000509 -0.000000357 -0.000000080 25 6 0.000000173 -0.000000610 0.000000096 26 6 0.000000473 -0.000000716 0.000000251 27 6 0.000000474 -0.000000985 -0.000000138 28 6 -0.000000357 -0.000000753 -0.000000029 29 6 -0.000000853 -0.000000728 -0.000000079 30 6 -0.000000453 -0.000000169 0.000000081 31 6 -0.000000571 -0.000000969 -0.000000061 32 1 0.000000992 0.000000911 0.000000010 33 1 -0.000000659 0.000001786 -0.000000225 34 1 0.000000560 -0.000000708 0.000000082 35 1 -0.000001477 -0.000001317 -0.000000043 36 1 -0.000000323 0.000000865 -0.000000158 37 1 0.000001560 -0.000000864 0.000000099 38 1 0.000001195 -0.000000866 0.000000119 39 1 0.000000727 -0.000001159 0.000000069 40 1 -0.000001331 -0.000000453 -0.000000112 41 1 -0.000000892 -0.000000205 -0.000000014 42 1 -0.000000232 0.000001575 -0.000000073 43 1 0.000000519 0.000001710 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000092 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 71 105 DE= 3.73D-11 DEPred=-5.65D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00203 0.00240 0.00392 0.00965 0.01019 Eigenvalues --- 0.01270 0.01374 0.01557 0.01715 0.01820 Eigenvalues --- 0.01889 0.01923 0.01967 0.02057 0.02102 Eigenvalues --- 0.02131 0.02155 0.02163 0.02200 0.02207 Eigenvalues --- 0.02215 0.02227 0.02267 0.02333 0.02375 Eigenvalues --- 0.02488 0.02527 0.02584 0.02648 0.02960 Eigenvalues --- 0.03399 0.03710 0.04741 0.05071 0.05485 Eigenvalues --- 0.05707 0.05825 0.06364 0.06833 0.07349 Eigenvalues --- 0.08088 0.08603 0.09234 0.10403 0.11946 Eigenvalues --- 0.13107 0.15090 0.15834 0.15867 0.15952 Eigenvalues --- 0.15999 0.16008 0.16014 0.16062 0.16236 Eigenvalues --- 0.16558 0.17541 0.18623 0.20945 0.21148 Eigenvalues --- 0.22025 0.22526 0.22895 0.23324 0.23877 Eigenvalues --- 0.23949 0.24486 0.24793 0.24959 0.24997 Eigenvalues --- 0.25195 0.25495 0.25970 0.26920 0.28031 Eigenvalues --- 0.29801 0.30184 0.30911 0.31279 0.32983 Eigenvalues --- 0.33300 0.33968 0.34341 0.34933 0.34972 Eigenvalues --- 0.35185 0.35239 0.35303 0.35397 0.35411 Eigenvalues --- 0.35461 0.35605 0.35677 0.35803 0.35929 Eigenvalues --- 0.36106 0.36618 0.37031 0.40447 0.42194 Eigenvalues --- 0.42564 0.43414 0.44819 0.45872 0.46518 Eigenvalues --- 0.46654 0.47706 0.48296 0.49539 0.50116 Eigenvalues --- 0.50617 0.51698 0.52520 0.52944 0.54120 Eigenvalues --- 0.54863 0.56552 0.58043 0.58385 0.61655 Eigenvalues --- 0.64207 0.68100 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.15562173D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59587 0.40413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 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=-2.767190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678194 5.265775 7.283570 2 9 0 -1.111021 8.030001 3.892811 3 9 0 3.897580 9.709770 3.962289 4 8 0 3.114824 5.645532 4.846762 5 1 0 3.305226 5.419892 3.914580 6 7 0 5.271691 7.433086 0.934570 7 7 0 4.407518 6.016295 2.458066 8 7 0 4.979573 7.079156 3.073169 9 7 0 2.051287 7.512390 8.467069 10 7 0 -0.486800 9.388473 15.400568 11 6 0 4.606362 6.279139 1.178530 12 6 0 5.483539 7.910206 2.148488 13 6 0 4.950068 7.183757 4.521707 14 6 0 3.545550 6.938745 5.042106 15 6 0 2.435120 8.036275 4.933713 16 6 0 1.072690 7.564828 4.587339 17 6 0 0.123242 8.443636 4.216117 18 6 0 0.363700 9.863858 4.398373 19 6 0 1.651381 10.255465 4.347555 20 6 0 2.672408 9.404197 4.442845 21 6 0 3.087086 7.561457 6.294309 22 6 0 2.307767 6.889513 7.353869 23 6 0 1.028152 5.482495 8.855842 24 6 0 1.325800 6.727924 9.335111 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400837 6.469999 11.652975 27 6 0 0.030682 7.006964 12.875381 28 6 0 0.199831 8.375823 13.111731 29 6 0 0.742311 9.196083 12.116962 30 6 0 1.107110 8.648733 10.896918 31 6 0 -0.179942 8.936387 14.377784 32 1 0 4.258730 5.613543 0.402098 33 1 0 5.981539 8.834236 2.400713 34 1 0 0.846886 6.508615 4.651966 35 1 0 -0.458165 10.489140 4.741394 36 1 0 3.722802 8.338671 6.706016 37 1 0 0.461514 4.693806 9.328498 38 1 0 0.278771 5.404582 11.491276 39 1 0 -0.383089 6.371484 13.650035 40 1 0 0.873989 10.256037 12.302686 41 1 0 1.528107 9.277138 10.121278 42 1 0 5.324960 8.165704 4.797651 43 1 0 5.599280 6.415119 4.949505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975422 5.283232 0.000000 4 O 2.854146 4.945046 4.232379 0.000000 5 H 3.744472 5.129949 4.330845 0.977818 0.000000 6 N 7.610536 7.060206 4.029709 4.811722 4.098829 7 N 5.594459 6.047129 4.020507 2.741239 1.921505 8 N 5.649329 6.218621 2.980163 2.945878 2.502912 9 N 2.566544 5.584975 5.341378 4.209856 5.164887 10 N 9.357858 11.604463 12.253989 11.762828 12.730161 11 C 6.846355 6.566682 4.474474 4.010246 3.149164 12 C 6.916844 6.822407 3.007254 4.245025 3.750439 13 C 4.691662 6.152108 2.793103 2.416591 2.487032 14 C 3.363035 4.918879 2.994747 1.376983 1.906826 15 C 3.710853 3.695759 2.425498 2.487008 2.939587 16 C 3.594710 2.338236 3.601592 2.814482 3.168213 17 C 4.682514 1.341278 3.989129 4.144473 4.399883 18 C 5.585215 2.406954 3.564017 5.056086 5.351211 19 C 5.789465 3.576359 2.343421 4.862340 5.128882 20 C 5.117100 4.062670 1.351057 3.806106 4.068687 21 C 2.869455 4.859097 3.272684 2.401443 3.208893 22 C 1.742937 4.996774 4.688728 2.912802 3.870842 23 C 1.715099 5.974741 7.074626 4.522555 5.441052 24 C 2.543793 6.103452 6.661282 4.951511 5.917029 25 C 3.990563 7.097431 7.702969 6.407600 7.375250 26 C 4.708875 8.058503 9.048203 7.373602 8.331924 27 C 6.083945 9.112445 10.084705 8.707707 9.671473 28 C 6.769448 9.318069 9.958165 9.179400 10.147344 29 C 6.299594 8.510655 8.758898 8.431550 9.386544 30 C 4.982652 7.372953 7.549940 7.046596 8.000635 31 C 8.200850 10.565183 11.211906 10.607808 11.575438 32 H 7.357632 6.845332 5.439160 4.589616 3.644750 33 H 7.422599 7.292294 2.747356 4.936501 4.594801 34 H 3.026724 2.593132 4.475465 2.434420 2.787919 35 H 6.189526 2.682103 4.492988 6.019792 6.367418 36 H 3.735864 5.601361 3.072214 3.328582 4.060265 37 H 2.447283 6.568847 8.109417 5.294506 6.158279 38 H 4.436490 8.158494 9.397663 7.228473 8.158798 39 H 6.782578 9.923909 11.104985 9.500527 10.454102 40 H 7.123271 8.923088 8.888348 9.048143 9.982962 41 H 4.915908 6.878527 6.613223 6.597480 7.520611 42 H 5.280935 6.500692 2.262605 3.352369 3.521168 43 H 4.705716 6.982305 3.837330 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625575 6.152780 0.000000 10 N 15.692319 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423185 12 C 1.321408 2.200126 1.341515 7.201602 14.609855 13 C 3.610147 2.432271 1.452609 4.906812 12.360013 14 C 4.482833 2.875964 2.439846 3.780510 11.382388 15 C 4.939951 3.754930 3.294228 3.592546 10.950850 16 C 5.567018 4.248863 4.218094 4.001588 11.076264 17 C 6.188399 5.228551 5.172241 4.759744 11.240855 18 C 6.480351 5.909398 5.551307 4.993159 11.045255 19 C 5.720222 5.397872 4.773872 4.965358 11.291262 20 C 4.790568 4.292765 3.550329 4.489889 11.404058 21 C 5.789281 4.341408 3.766943 2.407524 9.951613 22 C 7.091384 5.398180 5.049644 1.301142 8.877149 23 C 9.195596 7.255108 7.183478 2.306171 7.770790 24 C 9.307868 7.569488 7.258466 1.376669 6.866863 25 C 10.636324 8.983056 8.586950 2.458409 5.391225 26 C 11.812577 10.040204 9.744176 3.736384 4.832167 27 C 13.047327 11.342776 10.980896 4.875604 3.509408 28 C 13.224816 11.694981 11.193748 5.074080 2.595322 29 C 12.193004 10.809212 10.209111 4.227288 3.511381 30 C 10.865998 9.435923 8.869644 2.843750 4.834318 31 C 14.584246 13.101580 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177894 33 H 2.148647 3.228254 2.129892 7.348117 14.530754 34 H 5.852571 4.211137 4.460630 4.124700 11.207352 35 H 7.527458 6.992482 6.631739 5.388789 10.715889 36 H 6.043901 4.889514 4.045173 2.564762 9.716896 37 H 10.054824 8.032607 8.076626 3.348709 7.733642 38 H 11.852769 9.950861 9.786023 4.090293 5.633831 39 H 13.956596 12.179336 11.879773 5.838749 3.489605 40 H 12.511711 11.286176 10.589257 4.860616 3.493034 41 H 10.090122 8.811862 8.149820 2.474765 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152924 43 H 4.154910 2.790453 2.084614 5.115223 12.454153 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615601 1.517734 0.000000 15 C 4.680087 4.131129 2.687284 1.565048 0.000000 16 C 5.075413 5.052016 3.896611 2.591105 1.482718 17 C 5.831839 5.769958 4.997892 3.828726 2.454723 18 C 6.420107 5.923807 5.313466 4.369765 2.813793 19 C 5.880969 5.002157 4.510771 3.882127 2.425414 20 C 4.915478 3.924098 3.181872 2.683271 1.472572 21 C 5.488509 4.801296 2.599130 1.471724 1.581686 22 C 6.617470 6.182502 3.884517 2.622742 2.681127 23 C 8.507605 8.410283 6.087729 4.796096 4.887172 24 C 8.803029 8.386426 6.042513 4.837523 4.723842 25 C 10.203482 9.658063 7.322809 6.191119 5.953952 26 C 11.288794 10.873975 8.488812 7.335702 7.193054 27 C 12.581053 12.067135 9.696158 8.585985 8.361274 28 C 12.892435 12.178960 9.888088 8.853128 8.484798 29 C 11.961971 11.113200 8.913056 7.937714 7.470598 30 C 10.597490 9.809872 7.586685 6.568780 6.139913 31 C 14.289506 13.516055 11.248598 10.248158 9.840693 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123581 5.452560 4.160395 2.760436 2.221624 35 H 7.487827 6.976956 6.342145 5.359614 3.797978 36 H 5.964516 4.904574 2.758843 2.181699 2.211476 37 H 9.279818 9.333730 7.032226 5.737960 5.863562 38 H 11.218094 10.984328 8.576792 7.390351 7.387644 39 H 13.432854 13.002714 10.603240 9.479051 9.310644 40 H 12.389236 11.395553 9.305748 8.417700 7.852786 41 H 9.921512 9.004406 6.888197 5.944421 5.410476 42 H 4.144098 2.666176 1.086697 2.175198 2.895935 43 H 3.901875 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038867 3.620604 2.644913 22 C 3.104055 4.127098 4.621805 4.560526 3.864021 23 C 4.749549 5.578016 6.285449 6.595021 6.128448 24 C 4.827609 5.531176 5.927150 6.117619 5.736729 25 C 6.067526 6.585307 6.785122 7.002164 6.782379 26 C 7.181452 7.699296 8.009302 8.322426 8.108979 27 C 8.371895 8.778123 8.951671 9.268400 9.156042 28 C 8.607256 8.896201 8.841024 9.080243 9.073079 29 C 7.711379 7.960702 7.756668 7.893819 7.915848 30 C 6.402095 6.755972 6.652840 6.765498 6.684006 31 C 9.965092 10.178123 10.037151 10.281011 10.346872 32 H 5.610223 6.297493 7.014744 6.626638 5.763081 33 H 5.521732 6.145559 6.050692 4.955840 3.930077 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677937 2.713046 37 H 5.576280 6.349180 7.144588 7.560266 7.137608 38 H 7.277453 7.885935 8.378642 8.743447 8.450254 39 H 9.256123 9.672072 9.917037 10.283992 10.163944 40 H 8.173657 8.321118 7.930471 7.993025 8.107838 41 H 5.810670 6.126931 5.869559 5.857319 5.793977 42 H 4.299660 5.241497 5.259015 4.250278 2.948861 43 H 4.684337 5.885552 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897944 33 H 5.015766 6.466243 8.799938 8.613845 9.790044 34 H 2.970566 3.095083 4.331091 4.712674 6.045182 35 H 4.853007 5.237626 6.648632 6.199315 6.863516 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841485 2.741013 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404963 40 H 6.946881 6.154672 5.889923 4.632301 3.404502 41 H 4.474334 3.737268 4.031203 2.675347 2.145878 42 H 2.759198 4.155281 6.490846 6.216835 7.364731 43 H 3.071434 4.103666 6.084774 6.131396 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924726 13.243896 13.624963 12.745110 11.370414 33 H 11.060660 12.184839 12.180484 11.044724 9.796936 34 H 7.015310 8.278834 8.687506 7.934707 6.606605 35 H 8.041227 8.861504 8.658036 7.583676 6.612689 36 H 6.244981 7.312062 7.310669 6.236731 4.949913 37 H 2.926044 4.256371 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609173 9.727372 9.769084 8.696819 7.431327 43 H 8.483121 9.704591 9.980999 9.093753 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076705 5.522971 6.069705 0.000000 35 H 9.764653 8.052952 7.048921 4.189956 0.000000 36 H 8.628134 6.888608 4.887035 3.979839 5.095561 37 H 6.626178 9.743992 9.777936 5.031103 7.448035 38 H 4.584320 11.783616 11.265985 6.951101 8.482730 39 H 2.673876 14.058050 13.157540 9.082779 9.814510 40 H 2.675496 13.214885 11.231992 8.519238 7.681283 41 H 4.599064 10.739678 8.923919 6.167832 5.861516 42 H 11.075957 5.193386 2.573586 4.777061 6.232660 43 H 11.342339 4.808170 3.534768 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585509 2.283901 0.000000 39 H 8.303466 4.712073 2.456256 0.000000 40 H 6.566181 6.320944 4.954723 4.299458 0.000000 41 H 4.166703 4.772111 4.293533 4.954555 2.478841 42 H 2.497736 7.499050 8.825668 10.684837 8.972523 43 H 3.210382 6.966717 8.492572 10.558876 9.547266 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915315353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574363404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000029 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2868 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3219 977. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001268 -0.000000078 0.000000125 2 9 -0.000000345 -0.000001789 -0.000000006 3 9 -0.000001317 0.000000730 -0.000000006 4 8 0.000000953 0.000000469 0.000000054 5 1 0.000001073 0.000000473 0.000000064 6 7 0.000000085 0.000001411 -0.000000115 7 7 0.000000799 0.000001124 0.000000068 8 7 0.000000289 0.000001248 -0.000000118 9 7 0.000000103 0.000000045 -0.000000229 10 7 -0.000000860 -0.000001114 -0.000000053 11 6 0.000000569 0.000001020 0.000000056 12 6 -0.000000281 0.000001605 0.000000136 13 6 0.000000091 0.000001386 0.000000024 14 6 0.000000346 0.000000816 0.000000099 15 6 -0.000000308 0.000000170 -0.000000156 16 6 0.000000117 -0.000000625 0.000000010 17 6 -0.000000410 -0.000001160 0.000000075 18 6 -0.000001259 -0.000001084 -0.000000068 19 6 -0.000001243 -0.000000254 -0.000000085 20 6 -0.000000820 -0.000000003 -0.000000066 21 6 0.000000021 0.000000421 0.000000080 22 6 0.000000456 0.000000108 -0.000000086 23 6 0.000001056 -0.000000671 0.000000069 24 6 0.000000413 -0.000000408 0.000000104 25 6 0.000000175 -0.000000512 0.000000066 26 6 0.000000559 -0.000000801 0.000000136 27 6 0.000000330 -0.000000843 0.000000017 28 6 -0.000000371 -0.000000809 0.000000058 29 6 -0.000000786 -0.000000632 0.000000048 30 6 -0.000000474 -0.000000316 -0.000000007 31 6 -0.000000583 -0.000001022 -0.000000140 32 1 0.000000963 0.000000896 0.000000016 33 1 -0.000000659 0.000001817 -0.000000111 34 1 0.000000540 -0.000000706 0.000000039 35 1 -0.000001539 -0.000001366 -0.000000027 36 1 -0.000000450 0.000000722 -0.000000096 37 1 0.000001512 -0.000000823 0.000000134 38 1 0.000001136 -0.000000847 0.000000058 39 1 0.000000651 -0.000001106 0.000000017 40 1 -0.000001283 -0.000000507 -0.000000076 41 1 -0.000000786 -0.000000231 -0.000000036 42 1 -0.000000304 0.000001521 -0.000000068 43 1 0.000000575 0.000001726 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000060 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 71 106 DE= -6.23D-11 DEPred=-2.77D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00201 0.00240 0.00377 0.00889 0.01032 Eigenvalues --- 0.01263 0.01333 0.01546 0.01713 0.01820 Eigenvalues --- 0.01888 0.01930 0.01966 0.02056 0.02102 Eigenvalues --- 0.02132 0.02156 0.02163 0.02200 0.02207 Eigenvalues --- 0.02216 0.02225 0.02266 0.02326 0.02372 Eigenvalues --- 0.02485 0.02527 0.02584 0.02642 0.02963 Eigenvalues --- 0.03392 0.03684 0.04650 0.05173 0.05470 Eigenvalues --- 0.05765 0.05852 0.06382 0.06860 0.07339 Eigenvalues --- 0.08127 0.08501 0.09256 0.10312 0.11968 Eigenvalues --- 0.13053 0.15160 0.15828 0.15862 0.15958 Eigenvalues --- 0.15998 0.16007 0.16017 0.16063 0.16223 Eigenvalues --- 0.16488 0.17548 0.18714 0.20945 0.21054 Eigenvalues --- 0.22024 0.22602 0.22899 0.23428 0.23885 Eigenvalues --- 0.23965 0.24470 0.24806 0.24940 0.24999 Eigenvalues --- 0.25170 0.25491 0.25975 0.27053 0.28137 Eigenvalues --- 0.29725 0.30108 0.30949 0.31334 0.32967 Eigenvalues --- 0.33296 0.33970 0.34349 0.34878 0.34984 Eigenvalues --- 0.35177 0.35243 0.35309 0.35400 0.35412 Eigenvalues --- 0.35463 0.35613 0.35671 0.35804 0.35917 Eigenvalues --- 0.36097 0.36611 0.37042 0.40482 0.42184 Eigenvalues --- 0.42562 0.43569 0.44118 0.45875 0.46535 Eigenvalues --- 0.46652 0.47686 0.48291 0.49380 0.50108 Eigenvalues --- 0.50613 0.51709 0.52574 0.52885 0.54120 Eigenvalues --- 0.54809 0.56557 0.58109 0.58342 0.61624 Eigenvalues --- 0.64201 0.68224 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.24595466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01022418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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0.00001 0.00001 1.24682 D78 -1.90955 0.00000 0.00000 0.00001 0.00001 -1.90954 D79 -2.69606 -0.00000 0.00000 0.00001 0.00001 -2.69605 D80 0.43077 0.00000 0.00000 0.00001 0.00001 0.43078 D81 0.00909 0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01050 -0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95243 -0.00000 0.00000 -0.00004 -0.00004 -2.95247 D86 0.18988 -0.00000 0.00000 -0.00004 -0.00004 0.18984 D87 0.20052 -0.00000 0.00000 -0.00004 -0.00004 0.20048 D88 -2.94035 -0.00000 0.00000 -0.00004 -0.00004 -2.94039 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11953 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.051422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678222 5.265767 7.283574 2 9 0 -1.111037 8.029992 3.892869 3 9 0 3.897558 9.709768 3.962258 4 8 0 3.114835 5.645531 4.846759 5 1 0 3.305234 5.419890 3.914578 6 7 0 5.271695 7.433083 0.934559 7 7 0 4.407519 6.016299 2.458060 8 7 0 4.979572 7.079162 3.073160 9 7 0 2.051297 7.512389 8.467067 10 7 0 -0.486828 9.388486 15.400549 11 6 0 4.606366 6.279137 1.178523 12 6 0 5.483540 7.910208 2.148475 13 6 0 4.950069 7.183767 4.521697 14 6 0 3.545554 6.938745 5.042101 15 6 0 2.435122 8.036271 4.933714 16 6 0 1.072688 7.564821 4.587357 17 6 0 0.123231 8.443627 4.216157 18 6 0 0.363689 9.863850 4.398416 19 6 0 1.651367 10.255459 4.347577 20 6 0 2.672398 9.404193 4.442843 21 6 0 3.087097 7.561456 6.294307 22 6 0 2.307784 6.889510 7.353870 23 6 0 1.028174 5.482488 8.855844 24 6 0 1.325812 6.727921 9.335110 25 6 0 0.937913 7.282066 10.646769 26 6 0 0.400800 6.470008 11.652957 27 6 0 0.030636 7.006977 12.875358 28 6 0 0.199819 8.375830 13.111719 29 6 0 0.742341 9.196081 12.116965 30 6 0 1.107147 8.648727 10.896924 31 6 0 -0.179963 8.936397 14.377768 32 1 0 4.258735 5.613538 0.402094 33 1 0 5.981538 8.834240 2.400699 34 1 0 0.846889 6.508606 4.651980 35 1 0 -0.458173 10.489128 4.741456 36 1 0 3.722812 8.338671 6.706012 37 1 0 0.461541 4.693797 9.328502 38 1 0 0.278705 5.404597 11.491249 39 1 0 -0.383168 6.371504 13.650000 40 1 0 0.874046 10.256029 12.302698 41 1 0 1.528175 9.277125 10.121295 42 1 0 5.324953 8.165719 4.797638 43 1 0 5.599290 6.415137 4.949495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188235 0.000000 3 F 5.975428 5.283226 0.000000 4 O 2.854146 4.945054 4.232378 0.000000 5 H 3.744471 5.129966 4.330840 0.977818 0.000000 6 N 7.610539 7.060252 4.029703 4.811725 4.098832 7 N 5.594457 6.047156 4.020496 2.741238 1.921505 8 N 5.649328 6.218643 2.980157 2.945878 2.502914 9 N 2.566544 5.584940 5.341391 4.209857 5.164888 10 N 9.357859 11.604389 12.254002 11.762830 12.730162 11 C 6.846356 6.566723 4.474463 4.010246 3.149165 12 C 6.916846 6.822440 3.007252 4.245028 3.750442 13 C 4.691660 6.152116 2.793105 2.416592 2.487034 14 C 3.363033 4.918881 2.994751 1.376983 1.906826 15 C 3.710853 3.695759 2.425498 2.487008 2.939589 16 C 3.594706 2.338237 3.601588 2.814486 3.168221 17 C 4.682504 1.341278 3.989125 4.144478 4.399896 18 C 5.585204 2.406954 3.564016 5.056090 5.351222 19 C 5.789458 3.576359 2.343421 4.862341 5.128888 20 C 5.117100 4.062669 1.351057 3.806106 4.068688 21 C 2.869454 4.859090 3.272697 2.401444 3.208894 22 C 1.742937 4.996755 4.688739 2.912803 3.870842 23 C 1.715099 5.974707 7.074634 4.522555 5.441051 24 C 2.543793 6.103410 6.661294 4.951511 5.917029 25 C 3.990564 7.097377 7.702982 6.407601 7.375250 26 C 4.708875 8.058422 9.048216 7.373606 8.331926 27 C 6.083946 9.112359 10.084717 8.707710 9.671475 28 C 6.769449 9.318001 9.958178 9.179402 10.147344 29 C 6.299596 8.510613 8.758911 8.431550 9.386544 30 C 4.982654 7.372921 7.549954 7.046595 8.000634 31 C 8.200851 10.565112 11.211919 10.607810 11.575438 32 H 7.357633 6.845379 5.439147 4.589617 3.644750 33 H 7.422601 7.292325 2.747361 4.936503 4.594803 34 H 3.026723 2.593132 4.475459 2.434424 2.787925 35 H 6.189511 2.682104 4.492988 6.019793 6.367427 36 H 3.735862 5.601352 3.072236 3.328583 4.060266 37 H 2.447282 6.568813 8.109424 5.294505 6.158277 38 H 4.436490 8.158398 9.397676 7.228480 8.158802 39 H 6.782577 9.923808 11.104997 9.500532 10.454106 40 H 7.123273 8.923061 8.888362 9.048141 9.982959 41 H 4.915909 6.878523 6.613237 6.597477 7.520608 42 H 5.280933 6.500692 2.262611 3.352369 3.521169 43 H 4.705715 6.982313 3.837333 2.602952 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192431 6.625574 6.152781 0.000000 10 N 15.692325 14.241991 13.681339 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821263 15.423187 12 C 1.321408 2.200126 1.341515 7.201607 14.609862 13 C 3.610147 2.432271 1.452609 4.906813 12.360019 14 C 4.482838 2.875963 2.439847 3.780510 11.382389 15 C 4.939962 3.754930 3.294229 3.592542 10.950841 16 C 5.567041 4.248874 4.218104 4.001572 11.076235 17 C 6.188438 5.228571 5.172259 4.759714 11.240799 18 C 6.480390 5.909416 5.551322 4.993127 11.045193 19 C 5.720251 5.397882 4.773882 4.965337 11.291223 20 C 4.790582 4.292766 3.550332 4.489885 11.404047 21 C 5.789287 4.341407 3.766943 2.407525 9.951614 22 C 7.091389 5.398180 5.049644 1.301142 8.877150 23 C 9.195600 7.255107 7.183478 2.306171 7.770792 24 C 9.307873 7.569488 7.258468 1.376669 6.866864 25 C 10.636329 8.983056 8.586952 2.458409 5.391226 26 C 11.812585 10.040208 9.744185 3.736387 4.832168 27 C 13.047335 11.342780 10.980905 4.875607 3.509408 28 C 13.224822 11.694981 11.193751 5.074081 2.595322 29 C 12.193007 10.809209 10.209108 4.227286 3.511381 30 C 10.866001 9.435919 8.869639 2.843746 4.834319 31 C 14.584252 13.101581 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177894 33 H 2.148647 3.228253 2.129891 7.348123 14.530763 34 H 5.852588 4.211145 4.460637 4.124689 11.207330 35 H 7.527500 6.992500 6.631753 5.388747 10.715806 36 H 6.043906 4.889513 4.045173 2.564765 9.716900 37 H 10.054827 8.032604 8.076626 3.348709 7.733645 38 H 11.852781 9.950869 9.786038 4.090299 5.633830 39 H 13.956606 12.179342 11.879786 5.838753 3.489605 40 H 12.511712 11.286171 10.589250 4.860612 3.493035 41 H 10.090122 8.811855 8.149810 2.474757 5.651828 42 H 3.932298 3.306859 2.067297 4.960683 12.152929 43 H 4.154907 2.790455 2.084614 5.115224 12.454162 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615605 1.517734 0.000000 15 C 4.680094 4.131137 2.687282 1.565046 0.000000 16 C 5.075432 5.052034 3.896614 2.591106 1.482719 17 C 5.831873 5.769987 4.997897 3.828727 2.454723 18 C 6.420140 5.923835 5.313467 4.369764 2.813792 19 C 5.880991 5.002179 4.510770 3.882125 2.425412 20 C 4.915485 3.924109 3.181870 2.683271 1.472571 21 C 5.488512 4.801300 2.599127 1.471724 1.581687 22 C 6.617472 6.182506 3.884516 2.622742 2.681125 23 C 8.507606 8.410286 6.087729 4.796095 4.887168 24 C 8.803031 8.386431 6.042514 4.837523 4.723837 25 C 10.203485 9.658068 7.322812 6.191120 5.953945 26 C 11.288798 10.873986 8.488826 7.335707 7.193043 27 C 12.581057 12.067145 9.696171 8.585990 8.361263 28 C 12.892437 12.178966 9.888092 8.853129 8.484789 29 C 11.961972 11.113200 8.913051 7.937712 7.470594 30 C 10.597491 9.809872 7.586678 6.568776 6.139910 31 C 14.289508 13.516062 11.248603 10.248159 9.840684 32 H 1.080144 3.134436 4.462588 4.877957 5.452594 33 H 3.148550 1.079562 2.878650 4.062502 4.430574 34 H 5.123595 5.452573 4.160397 2.760436 2.221625 35 H 7.487861 6.976985 6.342144 5.359611 3.797976 36 H 5.964519 4.904578 2.758840 2.181699 2.211478 37 H 9.279818 9.333732 7.032226 5.737958 5.863558 38 H 11.218100 10.984344 8.576814 7.390360 7.387632 39 H 13.432859 13.002728 10.603259 9.479058 9.310631 40 H 12.389235 11.395549 9.305737 8.417695 7.852784 41 H 9.921510 9.004401 6.888179 5.944414 5.410478 42 H 4.144098 2.666176 1.086697 2.175198 2.895928 43 H 3.901874 3.177161 1.093293 2.121455 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441976 2.733556 2.354442 1.332754 0.000000 21 C 2.640366 3.725779 4.038858 3.620597 2.644914 22 C 3.104046 4.127081 4.621787 4.560514 3.864020 23 C 4.749534 5.577989 6.285423 6.595005 6.128444 24 C 4.827591 5.531142 5.927114 6.117597 5.736724 25 C 6.067503 6.585264 6.785077 7.002135 6.782371 26 C 7.181417 7.699234 8.009239 8.322387 8.108966 27 C 8.371859 8.778058 8.951603 9.268357 9.156029 28 C 8.607229 8.896150 8.840968 9.080208 9.073069 29 C 7.711365 7.960669 7.756630 7.893795 7.915844 30 C 6.402084 6.755946 6.652809 6.765479 6.684004 31 C 9.965065 10.178069 10.037091 10.280974 10.346861 32 H 5.610243 6.297530 7.014780 6.626661 5.763089 33 H 5.521749 6.145586 6.050719 4.955863 3.930090 34 H 1.082012 2.111381 3.399329 3.844314 3.429380 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378056 4.351423 3.677930 2.713050 37 H 5.576266 6.349154 7.144563 7.560250 7.137604 38 H 7.277410 7.885863 8.378571 8.743404 8.450240 39 H 9.256080 9.671997 9.916959 10.283944 10.163927 40 H 8.173650 8.321098 7.930445 7.993008 8.107837 41 H 5.810674 6.126928 5.869551 5.857315 5.793981 42 H 4.299658 5.241495 5.259009 4.250271 2.948855 43 H 4.684340 5.885557 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588013 2.540480 1.475802 0.000000 26 C 6.092830 4.721728 3.031935 2.508900 1.400122 27 C 7.277337 5.973779 4.413121 3.780041 2.421866 28 C 7.448268 6.309159 5.212492 4.271562 2.795904 29 C 6.486388 5.518873 4.950493 3.764435 2.421400 30 C 5.127031 4.133958 3.767932 2.485271 1.399635 31 C 8.826465 7.727469 6.624252 5.707287 4.231644 32 H 6.315480 7.332224 9.050944 9.467981 10.897946 33 H 5.015770 6.466247 8.799941 8.613851 9.790050 34 H 2.970566 3.095078 4.331080 4.712661 6.045165 35 H 4.852993 5.237602 6.648598 6.199269 6.863456 36 H 1.085218 2.126521 4.476676 3.905417 4.939802 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288666 4.841491 2.741008 2.737984 2.161618 39 H 8.219790 6.866644 5.076038 4.654666 3.404963 40 H 6.946876 6.154670 5.889927 4.632301 3.404502 41 H 4.474327 3.737264 4.031207 2.675346 2.145878 42 H 2.759194 4.155279 6.490845 6.216836 7.364734 43 H 3.071430 4.103664 6.084775 6.131400 7.412080 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924727 13.243897 13.624964 12.745111 11.370415 33 H 11.060674 12.184852 12.180491 11.044725 9.796936 34 H 7.015280 8.278803 8.687486 7.934699 6.606601 35 H 8.041144 8.861415 8.657961 7.583623 6.612646 36 H 6.244992 7.312072 7.310673 6.236728 4.949907 37 H 2.926039 4.256368 5.285697 5.303294 4.303280 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609188 9.727386 9.769089 8.696812 7.431318 43 H 8.483142 9.704611 9.981007 9.093746 7.780757 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469400 4.163579 0.000000 34 H 10.076683 5.522986 6.069717 0.000000 35 H 9.764573 8.052991 7.048949 4.189958 0.000000 36 H 8.628138 6.888610 4.887040 3.979839 5.095545 37 H 6.626180 9.743991 9.777939 5.031092 7.448001 38 H 4.584320 11.783618 11.266005 6.951062 8.482638 39 H 2.673876 14.058051 13.157558 9.082741 9.814408 40 H 2.675496 13.214887 11.231988 8.519237 7.681245 41 H 4.599064 10.739679 8.923912 6.167840 5.861502 42 H 11.075962 5.193385 2.573585 4.777059 6.232650 43 H 11.342347 4.808171 3.534762 4.762622 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585526 2.283886 0.000000 39 H 8.303480 4.712067 2.456256 0.000000 40 H 6.566173 6.320951 4.954723 4.299458 0.000000 41 H 4.166688 4.772119 4.293533 4.954555 2.478842 42 H 2.497731 7.499050 8.825692 10.684857 8.972508 43 H 3.210375 6.966719 8.492606 10.558905 9.547249 41 42 43 41 H 0.000000 42 H 6.632653 0.000000 43 H 7.177219 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241885 0.0642010 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920863495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579911499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000039 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2084 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3241 3191. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001216 -0.000000105 0.000000039 2 9 -0.000000284 -0.000001795 -0.000000030 3 9 -0.000000999 0.000000771 -0.000000004 4 8 0.000000663 0.000000303 0.000000537 5 1 0.000001206 0.000000511 -0.000000373 6 7 -0.000000173 0.000001278 0.000000220 7 7 0.000000868 0.000000948 0.000000089 8 7 0.000000179 0.000001282 -0.000000148 9 7 0.000000008 -0.000000110 0.000000101 10 7 -0.000000848 -0.000001127 -0.000000053 11 6 0.000000627 0.000001166 -0.000000256 12 6 -0.000000076 0.000001701 0.000000061 13 6 0.000000139 0.000001270 -0.000000032 14 6 0.000000952 0.000001204 -0.000000197 15 6 -0.000000851 -0.000000521 0.000000042 16 6 0.000000062 -0.000000743 -0.000000005 17 6 -0.000000354 -0.000000688 -0.000000021 18 6 -0.000001341 -0.000001399 -0.000000043 19 6 -0.000001605 -0.000000389 -0.000000097 20 6 -0.000000596 0.000000585 -0.000000097 21 6 -0.000000119 0.000000346 0.000000233 22 6 0.000000230 0.000000043 -0.000000041 23 6 0.000001014 -0.000000466 0.000000245 24 6 0.000000492 -0.000000341 -0.000000068 25 6 0.000000204 -0.000000611 -0.000000002 26 6 0.000000497 -0.000000706 0.000000187 27 6 0.000000469 -0.000001009 -0.000000121 28 6 -0.000000367 -0.000000716 0.000000034 29 6 -0.000000841 -0.000000715 -0.000000101 30 6 -0.000000453 -0.000000230 0.000000083 31 6 -0.000000550 -0.000001008 -0.000000147 32 1 0.000000979 0.000000902 0.000000038 33 1 -0.000000677 0.000001779 -0.000000183 34 1 0.000000551 -0.000000713 0.000000099 35 1 -0.000001454 -0.000001356 -0.000000073 36 1 -0.000000279 0.000000888 -0.000000099 37 1 0.000001565 -0.000000840 0.000000079 38 1 0.000001187 -0.000000837 0.000000125 39 1 0.000000736 -0.000001149 0.000000072 40 1 -0.000001340 -0.000000468 -0.000000108 41 1 -0.000000909 -0.000000222 -0.000000012 42 1 -0.000000248 0.000001581 -0.000000053 43 1 0.000000523 0.000001707 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000087 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 69 71 107 DE= 9.19D-11 DEPred=-2.05D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00203 0.00247 0.00394 0.00871 0.01031 Eigenvalues --- 0.01249 0.01385 0.01552 0.01717 0.01820 Eigenvalues --- 0.01890 0.01926 0.01966 0.02058 0.02102 Eigenvalues --- 0.02130 0.02155 0.02163 0.02200 0.02208 Eigenvalues --- 0.02215 0.02231 0.02263 0.02321 0.02374 Eigenvalues --- 0.02485 0.02528 0.02596 0.02646 0.02955 Eigenvalues --- 0.03414 0.03682 0.04808 0.05193 0.05520 Eigenvalues --- 0.05702 0.05843 0.06362 0.06900 0.07336 Eigenvalues --- 0.08115 0.08533 0.09230 0.10439 0.12056 Eigenvalues --- 0.13080 0.14947 0.15847 0.15873 0.15945 Eigenvalues --- 0.16000 0.16008 0.16013 0.16065 0.16264 Eigenvalues --- 0.16538 0.17563 0.18755 0.20915 0.20961 Eigenvalues --- 0.22028 0.22538 0.22908 0.23225 0.23874 Eigenvalues --- 0.23931 0.24467 0.24799 0.24953 0.24996 Eigenvalues --- 0.25244 0.25476 0.25973 0.27011 0.28096 Eigenvalues --- 0.29849 0.30110 0.30977 0.31661 0.32934 Eigenvalues --- 0.33310 0.34076 0.34351 0.34937 0.34963 Eigenvalues --- 0.35192 0.35214 0.35311 0.35399 0.35414 Eigenvalues --- 0.35463 0.35607 0.35697 0.35814 0.35929 Eigenvalues --- 0.36106 0.36640 0.37069 0.40592 0.42218 Eigenvalues --- 0.42558 0.43541 0.44743 0.45878 0.46463 Eigenvalues --- 0.46649 0.47671 0.48235 0.49564 0.50151 Eigenvalues --- 0.50924 0.51646 0.52574 0.52773 0.54056 Eigenvalues --- 0.55161 0.56579 0.58132 0.58442 0.61625 Eigenvalues --- 0.64251 0.68178 1.28280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.12521874D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03090445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79358 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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-0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.764004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678167 5.265786 7.283562 2 9 0 -1.111012 8.029999 3.892762 3 9 0 3.897589 9.709775 3.962310 4 8 0 3.114818 5.645537 4.846765 5 1 0 3.305229 5.419892 3.914586 6 7 0 5.271689 7.433085 0.934579 7 7 0 4.407532 6.016286 2.458077 8 7 0 4.979576 7.079154 3.073179 9 7 0 2.051278 7.512393 8.467070 10 7 0 -0.486769 9.388459 15.400588 11 6 0 4.606372 6.279131 1.178541 12 6 0 5.483532 7.910208 2.148496 13 6 0 4.950066 7.183756 4.521717 14 6 0 3.545545 6.938749 5.042110 15 6 0 2.435115 8.036278 4.933708 16 6 0 1.072690 7.564830 4.587321 17 6 0 0.123246 8.443636 4.216083 18 6 0 0.363701 9.863858 4.398336 19 6 0 1.651382 10.255468 4.347536 20 6 0 2.672408 9.404201 4.442843 21 6 0 3.087073 7.561463 6.294308 22 6 0 2.307751 6.889519 7.353867 23 6 0 1.028131 5.482503 8.855838 24 6 0 1.325789 6.727928 9.335111 25 6 0 0.937907 7.282067 10.646778 26 6 0 0.400849 6.469995 11.652983 27 6 0 0.030702 7.006957 12.875393 28 6 0 0.199845 8.375817 13.111742 29 6 0 0.742312 9.196081 12.116970 30 6 0 1.107103 8.648734 10.896922 31 6 0 -0.179919 8.936377 14.377799 32 1 0 4.258747 5.613531 0.402110 33 1 0 5.981523 8.834244 2.400720 34 1 0 0.846885 6.508617 4.651949 35 1 0 -0.458170 10.489141 4.741344 36 1 0 3.722786 8.338678 6.706017 37 1 0 0.461490 4.693816 9.328493 38 1 0 0.278789 5.404578 11.491284 39 1 0 -0.383057 6.371473 13.650050 40 1 0 0.873986 10.256035 12.302694 41 1 0 1.528090 9.277142 10.121279 42 1 0 5.324960 8.165703 4.797661 43 1 0 5.599273 6.415118 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854147 4.945040 4.232379 0.000000 5 H 3.744473 5.129944 4.330851 0.977819 0.000000 6 N 7.610530 7.060172 4.029718 4.811717 4.098823 7 N 5.594461 6.047122 4.020525 2.741240 1.921504 8 N 5.649330 6.218609 2.980171 2.945877 2.502909 9 N 2.566544 5.585006 5.341368 4.209855 5.164887 10 N 9.357857 11.604531 12.253980 11.762826 12.730161 11 C 6.846352 6.566660 4.474491 4.010243 3.149160 12 C 6.916840 6.822377 3.007255 4.245021 3.750434 13 C 4.691665 6.152104 2.793101 2.416591 2.487029 14 C 3.363036 4.918877 2.994744 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939589 16 C 3.594708 2.338236 3.601594 2.814478 3.168211 17 C 4.682514 1.341278 3.989132 4.144469 4.399880 18 C 5.585214 2.406953 3.564018 5.056083 5.351209 19 C 5.789464 3.576360 2.343422 4.862339 5.128884 20 C 5.117097 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859102 3.272674 2.401442 3.208893 22 C 1.742937 4.996787 4.688719 2.912801 3.870842 23 C 1.715099 5.974763 7.074619 4.522555 5.441054 24 C 2.543793 6.103487 6.661273 4.951509 5.917029 25 C 3.990563 7.097478 7.702960 6.407599 7.375250 26 C 4.708875 8.058559 9.048194 7.373599 8.331922 27 C 6.083945 9.112507 10.084696 8.707704 9.671471 28 C 6.769447 9.318129 9.958155 9.179398 10.147344 29 C 6.299593 8.510708 8.758889 8.431550 9.386546 30 C 4.982652 7.372999 7.549931 7.046596 8.000637 31 C 8.200849 10.565248 11.211897 10.607805 11.575437 32 H 7.357629 6.845311 5.439180 4.589614 3.644747 33 H 7.422595 7.292260 2.747344 4.936496 4.594795 34 H 3.026722 2.593131 4.475467 2.434416 2.787917 35 H 6.189527 2.682102 4.492988 6.019789 6.367416 36 H 3.735865 5.601365 3.072197 3.328581 4.060265 37 H 2.447283 6.568870 8.109410 5.294507 6.158281 38 H 4.436490 8.158549 9.397653 7.228468 8.158794 39 H 6.782577 9.923975 11.104976 9.500523 10.454100 40 H 7.123270 8.923139 8.888339 9.048143 9.982964 41 H 4.915907 6.878564 6.613214 6.597482 7.520615 42 H 5.280939 6.500692 2.262600 3.352369 3.521166 43 H 4.705720 6.982300 3.837327 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152778 0.000000 10 N 15.692315 14.241991 13.681332 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609848 13 C 3.610147 2.432270 1.452609 4.906810 12.360005 14 C 4.482829 2.875967 2.439846 3.780509 11.382386 15 C 4.939942 3.754936 3.294228 3.592553 10.950862 16 C 5.566998 4.248863 4.218088 4.001605 11.076294 17 C 6.188372 5.228548 5.172232 4.759770 11.240906 18 C 6.480325 5.909398 5.551299 4.993185 11.045309 19 C 5.720205 5.397877 4.773870 4.965374 11.291296 20 C 4.790561 4.292774 3.550331 4.489893 11.404071 21 C 5.789277 4.341411 3.766944 2.407524 9.951613 22 C 7.091378 5.398182 5.049643 1.301142 8.877148 23 C 9.195591 7.255110 7.183478 2.306171 7.770789 24 C 9.307863 7.569489 7.258465 1.376669 6.866862 25 C 10.636319 8.983057 8.586947 2.458409 5.391224 26 C 11.812570 10.040202 9.744171 3.736383 4.832167 27 C 13.047320 11.342775 10.980891 4.875603 3.509407 28 C 13.224812 11.694982 11.193745 5.074080 2.595322 29 C 12.193001 10.809216 10.209111 4.227289 3.511381 30 C 10.865995 9.435927 8.869644 2.843751 4.834318 31 C 14.584241 13.101581 12.564399 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148646 3.228254 2.129892 7.348110 14.530744 34 H 5.852552 4.211136 4.460623 4.124715 11.207379 35 H 7.527431 6.992481 6.631732 5.388821 10.715960 36 H 6.043898 4.889517 4.045175 2.564759 9.716890 37 H 10.054820 8.032608 8.076626 3.348709 7.733641 38 H 11.852760 9.950856 9.786016 4.090291 5.633830 39 H 13.956589 12.179333 11.879766 5.838747 3.489605 40 H 12.511710 11.286182 10.589258 4.860617 3.493034 41 H 10.090121 8.811869 8.149824 2.474768 5.651827 42 H 3.932299 3.306860 2.067298 4.960682 12.152916 43 H 4.154913 2.790447 2.084614 5.115218 12.454137 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680086 4.131119 2.687286 1.565048 0.000000 16 C 5.075403 5.051997 3.896609 2.591104 1.482717 17 C 5.831823 5.769933 4.997889 3.828725 2.454722 18 C 6.420094 5.923782 5.313465 4.369764 2.813792 19 C 5.880965 5.002139 4.510772 3.882127 2.425415 20 C 4.915480 3.924087 3.181873 2.683271 1.472572 21 C 5.488508 4.801291 2.599132 1.471724 1.581687 22 C 6.617468 6.182497 3.884518 2.622742 2.681128 23 C 8.507603 8.410278 6.087729 4.796097 4.887175 24 C 8.803027 8.386421 6.042510 4.837522 4.723848 25 C 10.203481 9.658057 7.322804 6.191118 5.953960 26 C 11.288791 10.873967 8.488804 7.335700 7.193063 27 C 12.581051 12.067126 9.696149 8.585983 8.361284 28 C 12.892435 12.178954 9.888081 8.853126 8.484808 29 C 11.961973 11.113195 8.913053 7.937715 7.470608 30 C 10.597492 9.809868 7.586684 6.568780 6.139922 31 C 14.289506 13.516048 11.248591 10.248156 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878653 4.062491 4.430551 34 H 5.123570 5.452543 4.160392 2.760435 2.221623 35 H 7.487813 6.976932 6.342146 5.359616 3.797978 36 H 5.964516 4.904571 2.758846 2.181698 2.211475 37 H 9.279816 9.333726 7.032227 5.737961 5.863565 38 H 11.218088 10.984317 8.576781 7.390347 7.387652 39 H 13.432850 13.002704 10.603229 9.479048 9.310655 40 H 12.389240 11.395550 9.305747 8.417701 7.852796 41 H 9.921515 9.004405 6.888199 5.944424 5.410484 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177171 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725791 4.038873 3.620607 2.644911 22 C 3.104062 4.127109 4.621816 4.560533 3.864021 23 C 4.749559 5.578033 6.285464 6.595030 6.128449 24 C 4.827627 5.531203 5.927176 6.117635 5.736733 25 C 6.067549 6.585344 6.785159 7.002187 6.782386 26 C 7.181478 7.699338 8.009344 8.322452 8.108987 27 C 8.371924 8.778169 8.951718 9.268429 9.156052 28 C 8.607283 8.896248 8.841073 9.080274 9.073090 29 C 7.711404 7.960743 7.756712 7.893847 7.915858 30 C 6.402117 6.756008 6.652878 6.765523 6.684014 31 C 9.965121 10.178172 10.037202 10.281044 10.346883 32 H 5.610215 6.297480 7.014734 6.626637 5.763087 33 H 5.521710 6.145529 6.050661 4.955814 3.930058 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351439 3.677939 2.713041 37 H 5.576289 6.349196 7.144602 7.560275 7.137609 38 H 7.277478 7.885976 8.378681 8.743472 8.450262 39 H 9.256153 9.672121 9.917087 10.284023 10.163954 40 H 8.173681 8.321158 7.930515 7.993053 8.107848 41 H 5.810688 6.126962 5.869592 5.857341 5.793984 42 H 4.299662 5.241498 5.259019 4.250283 2.948865 43 H 4.684334 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212489 4.271561 2.795903 29 C 6.486391 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707285 4.231642 32 H 6.315478 7.332220 9.050943 9.467979 10.897945 33 H 5.015760 6.466237 8.799932 8.613838 9.790036 34 H 2.970567 3.095089 4.331102 4.712691 6.045203 35 H 4.853014 5.237640 6.648652 6.199350 6.863564 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841484 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654665 3.404962 40 H 6.946882 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759202 4.155283 6.490847 6.216833 7.364728 43 H 3.071436 4.103665 6.084772 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411914 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455464 3.722321 32 H 11.924725 13.243896 13.624965 12.745114 11.370418 33 H 11.060650 12.184828 12.180475 11.044717 9.796930 34 H 7.015335 8.278860 8.687531 7.934730 6.606625 35 H 8.041282 8.861566 8.658100 7.583734 6.612739 36 H 6.244975 7.312056 7.310664 6.236728 4.949911 37 H 2.926046 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727364 9.769078 8.696817 7.431327 43 H 8.483105 9.704574 9.980986 9.093745 7.780762 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076731 5.522962 6.069685 0.000000 35 H 9.764721 8.052939 7.048890 4.189956 0.000000 36 H 8.628128 6.888609 4.887030 3.979839 5.095569 37 H 6.626177 9.743990 9.777932 5.031113 7.448054 38 H 4.584320 11.783612 11.265973 6.951125 8.482782 39 H 2.673876 14.058049 13.157528 9.082807 9.814575 40 H 2.675495 13.214891 11.231987 8.519259 7.681341 41 H 4.599063 10.739683 8.923915 6.167847 5.861559 42 H 11.075950 5.193387 2.573587 4.777062 6.232666 43 H 11.342324 4.808167 3.534779 4.762613 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585502 2.283906 0.000000 39 H 8.303459 4.712074 2.456256 0.000000 40 H 6.566179 6.320941 4.954723 4.299459 0.000000 41 H 4.166704 4.772109 4.293533 4.954555 2.478841 42 H 2.497740 7.499052 8.825658 10.684826 8.972523 43 H 3.210386 6.966715 8.492553 10.558856 9.547261 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177244 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910073763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569121935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000065 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001233 -0.000000308 0.000000055 2 9 -0.000000284 -0.000001792 0.000000010 3 9 -0.000001223 0.000000837 -0.000000074 4 8 0.000001147 0.000000389 -0.000000010 5 1 0.000001026 0.000000494 0.000000150 6 7 -0.000000022 0.000001445 -0.000000143 7 7 0.000000796 0.000001060 0.000000001 8 7 0.000000078 0.000001312 0.000000075 9 7 0.000000045 0.000000021 -0.000000033 10 7 -0.000000880 -0.000001078 -0.000000067 11 6 0.000000682 0.000001107 0.000000064 12 6 -0.000000091 0.000001425 -0.000000026 13 6 0.000000153 0.000001393 0.000000107 14 6 0.000000083 0.000000539 0.000000013 15 6 -0.000000013 0.000000314 0.000000066 16 6 -0.000000128 -0.000000581 -0.000000019 17 6 -0.000000394 -0.000001227 0.000000039 18 6 -0.000000974 -0.000000800 -0.000000092 19 6 -0.000001445 -0.000000478 -0.000000022 20 6 -0.000001093 0.000000162 -0.000000172 21 6 0.000000067 0.000000509 -0.000000148 22 6 0.000000424 0.000000070 0.000000085 23 6 0.000001171 -0.000000535 0.000000047 24 6 0.000000452 -0.000000337 0.000000031 25 6 0.000000183 -0.000000457 0.000000025 26 6 0.000000712 -0.000000775 -0.000000016 27 6 0.000000301 -0.000000853 0.000000080 28 6 -0.000000372 -0.000000820 -0.000000014 29 6 -0.000000764 -0.000000557 0.000000027 30 6 -0.000000547 -0.000000539 -0.000000113 31 6 -0.000000605 -0.000001014 0.000000123 32 1 0.000000935 0.000000875 0.000000029 33 1 -0.000000666 0.000001884 -0.000000033 34 1 0.000000528 -0.000000798 0.000000028 35 1 -0.000001526 -0.000001422 -0.000000049 36 1 -0.000000444 0.000000757 -0.000000027 37 1 0.000001472 -0.000000801 0.000000100 38 1 0.000001133 -0.000000843 0.000000045 39 1 0.000000639 -0.000001093 0.000000065 40 1 -0.000001310 -0.000000501 -0.000000045 41 1 -0.000000787 -0.000000236 -0.000000064 42 1 -0.000000354 0.000001562 -0.000000050 43 1 0.000000662 0.000001693 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000048 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 71 108 DE= -8.37D-11 DEPred=-3.76D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00232 0.00388 0.00845 0.01015 Eigenvalues --- 0.01267 0.01361 0.01547 0.01718 0.01820 Eigenvalues --- 0.01890 0.01931 0.01966 0.02055 0.02102 Eigenvalues --- 0.02131 0.02156 0.02163 0.02200 0.02208 Eigenvalues --- 0.02216 0.02229 0.02266 0.02319 0.02374 Eigenvalues --- 0.02487 0.02528 0.02594 0.02646 0.02963 Eigenvalues --- 0.03425 0.03695 0.04723 0.05211 0.05490 Eigenvalues --- 0.05740 0.05847 0.06362 0.06903 0.07338 Eigenvalues --- 0.08110 0.08501 0.09259 0.10371 0.12030 Eigenvalues --- 0.13113 0.15067 0.15822 0.15864 0.15947 Eigenvalues --- 0.16000 0.16009 0.16012 0.16065 0.16240 Eigenvalues --- 0.16505 0.17564 0.18686 0.20942 0.21032 Eigenvalues --- 0.22021 0.22574 0.22902 0.23341 0.23898 Eigenvalues --- 0.23945 0.24478 0.24784 0.24940 0.24989 Eigenvalues --- 0.25207 0.25484 0.25976 0.27031 0.28073 Eigenvalues --- 0.29813 0.30064 0.30965 0.31544 0.32966 Eigenvalues --- 0.33267 0.33892 0.34373 0.34919 0.34959 Eigenvalues --- 0.35187 0.35217 0.35312 0.35395 0.35414 Eigenvalues --- 0.35461 0.35598 0.35671 0.35810 0.35921 Eigenvalues --- 0.36082 0.36670 0.37066 0.40680 0.42214 Eigenvalues --- 0.42559 0.43554 0.44459 0.45869 0.46555 Eigenvalues --- 0.46648 0.47731 0.48261 0.49635 0.50198 Eigenvalues --- 0.50884 0.51808 0.52520 0.52764 0.54052 Eigenvalues --- 0.54895 0.56558 0.58061 0.58435 0.61632 Eigenvalues --- 0.64194 0.68061 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.75850483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08255659D-03 Quartic linear search produced a step of -0.09365. Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 -0.00000 -0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 -0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 -0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 -0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 0.00000 2.00494 A24 2.11722 -0.00000 -0.00000 0.00000 0.00000 2.11722 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0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.110910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678170 5.265786 7.283563 2 9 0 -1.111011 8.029992 3.892762 3 9 0 3.897589 9.709776 3.962315 4 8 0 3.114821 5.645536 4.846768 5 1 0 3.305231 5.419890 3.914589 6 7 0 5.271682 7.433090 0.934577 7 7 0 4.407530 6.016288 2.458076 8 7 0 4.979575 7.079155 3.073178 9 7 0 2.051285 7.512392 8.467072 10 7 0 -0.486777 9.388460 15.400586 11 6 0 4.606367 6.279134 1.178540 12 6 0 5.483527 7.910211 2.148495 13 6 0 4.950067 7.183757 4.521716 14 6 0 3.545547 6.938748 5.042111 15 6 0 2.435116 8.036278 4.933710 16 6 0 1.072691 7.564828 4.587324 17 6 0 0.123247 8.443631 4.216083 18 6 0 0.363700 9.863854 4.398332 19 6 0 1.651381 10.255466 4.347532 20 6 0 2.672407 9.404199 4.442843 21 6 0 3.087076 7.561463 6.294309 22 6 0 2.307757 6.889519 7.353869 23 6 0 1.028133 5.482504 8.855838 24 6 0 1.325793 6.727928 9.335113 25 6 0 0.937909 7.282067 10.646779 26 6 0 0.400843 6.469997 11.652981 27 6 0 0.030693 7.006959 12.875389 28 6 0 0.199844 8.375817 13.111742 29 6 0 0.742320 9.196080 12.116974 30 6 0 1.107112 8.648733 10.896926 31 6 0 -0.179923 8.936377 14.377799 32 1 0 4.258741 5.613535 0.402109 33 1 0 5.981518 8.834248 2.400718 34 1 0 0.846887 6.508615 4.651955 35 1 0 -0.458172 10.489137 4.741336 36 1 0 3.722789 8.338679 6.706017 37 1 0 0.461489 4.693818 9.328492 38 1 0 0.278777 5.404581 11.491279 39 1 0 -0.383074 6.371476 13.650043 40 1 0 0.874000 10.256032 12.302700 41 1 0 1.528106 9.277140 10.121286 42 1 0 5.324962 8.165703 4.797661 43 1 0 5.599275 6.415117 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975413 5.283236 0.000000 4 O 2.854146 4.945040 4.232379 0.000000 5 H 3.744471 5.129942 4.330853 0.977819 0.000000 6 N 7.610529 7.060164 4.029718 4.811718 4.098825 7 N 5.594460 6.047117 4.020526 2.741241 1.921506 8 N 5.649329 6.218605 2.980171 2.945877 2.502911 9 N 2.566544 5.585010 5.341365 4.209854 5.164886 10 N 9.357857 11.604529 12.253977 11.762826 12.730161 11 C 6.846351 6.566652 4.474491 4.010244 3.149162 12 C 6.916839 6.822372 3.007254 4.245021 3.750435 13 C 4.691665 6.152102 2.793101 2.416591 2.487029 14 C 3.363035 4.918876 2.994743 1.376983 1.906827 15 C 3.710849 3.695758 2.425496 2.487007 2.939590 16 C 3.594705 2.338236 3.601595 2.814478 3.168211 17 C 4.682512 1.341278 3.989133 4.144468 4.399878 18 C 5.585214 2.406953 3.564018 5.056083 5.351208 19 C 5.789464 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859103 3.272672 2.401442 3.208893 22 C 1.742937 4.996790 4.688716 2.912800 3.870841 23 C 1.715099 5.974760 7.074615 4.522554 5.441051 24 C 2.543793 6.103488 6.661270 4.951508 5.917028 25 C 3.990563 7.097479 7.702957 6.407598 7.375249 26 C 4.708875 8.058553 9.048191 7.373598 8.331921 27 C 6.083945 9.112501 10.084692 8.707703 9.671470 28 C 6.769447 9.318129 9.958152 9.179397 10.147343 29 C 6.299594 8.510713 8.758885 8.431549 9.386546 30 C 4.982652 7.373006 7.549928 7.046595 8.000636 31 C 8.200849 10.565247 11.211894 10.607805 11.575437 32 H 7.357628 6.845302 5.439181 4.589615 3.644749 33 H 7.422593 7.292255 2.747343 4.936496 4.594796 34 H 3.026717 2.593131 4.475469 2.434416 2.787918 35 H 6.189529 2.682102 4.492988 6.019790 6.367415 36 H 3.735866 5.601367 3.072192 3.328581 4.060265 37 H 2.447283 6.568863 8.109407 5.294506 6.158279 38 H 4.436490 8.158539 9.397650 7.228467 8.158793 39 H 6.782577 9.923966 11.104972 9.500522 10.454099 40 H 7.123270 8.923148 8.888336 9.048143 9.982964 41 H 4.915907 6.878577 6.613210 6.597481 7.520614 42 H 5.280939 6.500693 2.262600 3.352369 3.521167 43 H 4.705721 6.982298 3.837327 2.602945 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152778 0.000000 10 N 15.692314 14.241992 13.681333 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423184 12 C 1.321408 2.200126 1.341515 7.201595 14.609848 13 C 3.610147 2.432270 1.452609 4.906810 12.360008 14 C 4.482828 2.875967 2.439846 3.780509 11.382387 15 C 4.939939 3.754935 3.294227 3.592553 10.950861 16 C 5.566995 4.248861 4.218087 4.001605 11.076291 17 C 6.188364 5.228543 5.172228 4.759774 11.240905 18 C 6.480316 5.909393 5.551295 4.993192 11.045311 19 C 5.720196 5.397873 4.773867 4.965379 11.291298 20 C 4.790556 4.292772 3.550329 4.489894 11.404070 21 C 5.789275 4.341411 3.766943 2.407524 9.951614 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195589 7.255109 7.183477 2.306171 7.770789 24 C 9.307861 7.569489 7.258465 1.376669 6.866863 25 C 10.636317 8.983057 8.586947 2.458409 5.391225 26 C 11.812569 10.040203 9.744172 3.736383 4.832167 27 C 13.047320 11.342775 10.980892 4.875604 3.509407 28 C 13.224811 11.694982 11.193745 5.074081 2.595322 29 C 12.193000 10.809216 10.209111 4.227289 3.511381 30 C 10.865993 9.435927 8.869643 2.843751 4.834318 31 C 14.584240 13.101582 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177895 33 H 2.148646 3.228254 2.129892 7.348108 14.530745 34 H 5.852552 4.211137 4.460624 4.124714 11.207374 35 H 7.527421 6.992476 6.631728 5.388830 10.715965 36 H 6.043896 4.889517 4.045174 2.564759 9.716893 37 H 10.054818 8.032607 8.076626 3.348709 7.733640 38 H 11.852759 9.950857 9.786017 4.090291 5.633831 39 H 13.956588 12.179334 11.879768 5.838748 3.489605 40 H 12.511708 11.286182 10.589258 4.860617 3.493034 41 H 10.090119 8.811868 8.149822 2.474767 5.651827 42 H 3.932299 3.306860 2.067298 4.960681 12.152920 43 H 4.154913 2.790445 2.084614 5.115219 12.454143 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680084 4.131117 2.687287 1.565049 0.000000 16 C 5.075400 5.051995 3.896609 2.591104 1.482717 17 C 5.831816 5.769927 4.997888 3.828724 2.454722 18 C 6.420086 5.923776 5.313465 4.369765 2.813793 19 C 5.880958 5.002133 4.510772 3.882128 2.425415 20 C 4.915477 3.924083 3.181874 2.683271 1.472571 21 C 5.488507 4.801290 2.599131 1.471723 1.581687 22 C 6.617467 6.182496 3.884517 2.622742 2.681128 23 C 8.507602 8.410277 6.087729 4.796096 4.887172 24 C 8.803026 8.386419 6.042511 4.837522 4.723847 25 C 10.203480 9.658056 7.322805 6.191118 5.953959 26 C 11.288790 10.873967 8.488807 7.335700 7.193060 27 C 12.581050 12.067127 9.696152 8.585983 8.361282 28 C 12.892434 12.178953 9.888083 8.853127 8.484807 29 C 11.961972 11.113194 8.913054 7.937715 7.470608 30 C 10.597491 9.809866 7.586683 6.568780 6.139922 31 C 14.289505 13.516048 11.248593 10.248157 9.840703 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123570 5.452543 4.160393 2.760435 2.221623 35 H 7.487804 6.976925 6.342147 5.359617 3.797979 36 H 5.964515 4.904569 2.758846 2.181698 2.211475 37 H 9.279815 9.333725 7.032228 5.737960 5.863561 38 H 11.218087 10.984318 8.576785 7.390347 7.387648 39 H 13.432850 13.002705 10.603234 9.479049 9.310652 40 H 12.389239 11.395548 9.305747 8.417701 7.852797 41 H 9.921514 9.004402 6.888197 5.944423 5.410486 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901872 3.177171 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038876 3.620610 2.644911 22 C 3.104062 4.127112 4.621821 4.560536 3.864021 23 C 4.749555 5.578030 6.285464 6.595030 6.128447 24 C 4.827625 5.531204 5.927180 6.117638 5.736733 25 C 6.067546 6.585344 6.785163 7.002189 6.782385 26 C 7.181473 7.699334 8.009343 8.322452 8.108985 27 C 8.371918 8.778165 8.951718 9.268429 9.156050 28 C 8.607281 8.896248 8.841076 9.080277 9.073090 29 C 7.711404 7.960748 7.756720 7.893853 7.915860 30 C 6.402118 6.756014 6.652887 6.765529 6.684016 31 C 9.965119 10.178172 10.037206 10.281047 10.346883 32 H 5.610212 6.297472 7.014724 6.626629 5.763083 33 H 5.521707 6.145524 6.050655 4.955808 3.930055 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677942 2.713041 37 H 5.576284 6.349192 7.144600 7.560273 7.137606 38 H 7.277470 7.885969 8.378678 8.743469 8.450259 39 H 9.256145 9.672115 9.917083 10.284021 10.163952 40 H 8.173683 8.321167 7.930526 7.993061 8.107851 41 H 5.810693 6.126972 5.869606 5.857350 5.793987 42 H 4.299663 5.241499 5.259021 4.250285 2.948867 43 H 4.684333 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332219 9.050941 9.467978 10.897944 33 H 5.015757 6.466235 8.799931 8.613837 9.790034 34 H 2.970566 3.095088 4.331095 4.712686 6.045198 35 H 4.853019 5.237647 6.648654 6.199355 6.863570 36 H 1.085218 2.126521 4.476677 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474336 3.737270 4.031202 2.675347 2.145878 42 H 2.759202 4.155282 6.490847 6.216833 7.364728 43 H 3.071437 4.103666 6.084774 6.131392 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243895 13.624964 12.745113 11.370416 33 H 11.060650 12.184828 12.180474 11.044715 9.796928 34 H 7.015326 8.278852 8.687526 7.934727 6.606624 35 H 8.041283 8.861567 8.658106 7.583746 6.612752 36 H 6.244978 7.312059 7.310666 6.236728 4.949910 37 H 2.926045 4.256370 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727367 9.769081 8.696817 7.431326 43 H 8.483111 9.704581 9.980991 9.093748 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076725 5.522962 6.069685 0.000000 35 H 9.764727 8.052929 7.048884 4.189955 0.000000 36 H 8.628130 6.888607 4.887028 3.979839 5.095574 37 H 6.626176 9.743989 9.777930 5.031104 7.448053 38 H 4.584320 11.783610 11.265974 6.951114 8.482779 39 H 2.673876 14.058047 13.157530 9.082797 9.814572 40 H 2.675495 13.214890 11.231984 8.519259 7.681357 41 H 4.599063 10.739682 8.923911 6.167850 5.861578 42 H 11.075953 5.193387 2.573587 4.777063 6.232669 43 H 11.342329 4.808166 3.534779 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585506 2.283903 0.000000 39 H 8.303463 4.712073 2.456257 0.000000 40 H 6.566179 6.320942 4.954723 4.299458 0.000000 41 H 4.166701 4.772110 4.293533 4.954555 2.478841 42 H 2.497740 7.499052 8.825662 10.684830 8.972522 43 H 3.210389 6.966718 8.492560 10.558864 9.547262 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177243 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911695101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570743246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000010 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2700 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000000253 0.000000128 2 9 -0.000000272 -0.000001773 0.000000011 3 9 -0.000001186 0.000000755 -0.000000161 4 8 0.000001060 0.000000425 -0.000000037 5 1 0.000001048 0.000000554 0.000000128 6 7 0.000000106 0.000001380 -0.000000050 7 7 0.000000736 0.000001086 0.000000023 8 7 0.000000140 0.000001384 -0.000000069 9 7 -0.000000047 0.000000040 -0.000000119 10 7 -0.000000824 -0.000001106 0.000000028 11 6 0.000000594 0.000001049 0.000000020 12 6 -0.000000158 0.000001524 0.000000039 13 6 0.000000236 0.000001347 -0.000000020 14 6 0.000000180 0.000000521 0.000000012 15 6 -0.000000129 0.000000101 -0.000000024 16 6 -0.000000009 -0.000000631 -0.000000015 17 6 -0.000000497 -0.000001185 0.000000009 18 6 -0.000001250 -0.000000937 -0.000000065 19 6 -0.000001333 -0.000000360 -0.000000013 20 6 -0.000000870 0.000000221 0.000000000 21 6 0.000000011 0.000000495 0.000000036 22 6 0.000000324 0.000000153 -0.000000012 23 6 0.000001165 -0.000000592 0.000000068 24 6 0.000000448 -0.000000358 0.000000036 25 6 0.000000198 -0.000000505 0.000000052 26 6 0.000000551 -0.000000764 0.000000086 27 6 0.000000466 -0.000000754 0.000000122 28 6 -0.000000381 -0.000000793 0.000000087 29 6 -0.000000937 -0.000000641 0.000000077 30 6 -0.000000482 -0.000000401 0.000000015 31 6 -0.000000562 -0.000001097 -0.000000326 32 1 0.000000977 0.000000869 0.000000035 33 1 -0.000000693 0.000001835 -0.000000066 34 1 0.000000550 -0.000000736 -0.000000012 35 1 -0.000001514 -0.000001426 -0.000000036 36 1 -0.000000356 0.000000767 -0.000000014 37 1 0.000001530 -0.000000825 0.000000118 38 1 0.000001205 -0.000000857 0.000000101 39 1 0.000000769 -0.000001122 0.000000047 40 1 -0.000001370 -0.000000517 -0.000000118 41 1 -0.000000904 -0.000000208 -0.000000095 42 1 -0.000000356 0.000001593 -0.000000057 43 1 0.000000618 0.000001743 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000089 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 69 71 109 DE= -1.82D-12 DEPred=-2.11D-12 R= 8.62D-01 Trust test= 8.62D-01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00236 0.00398 0.00975 0.01056 Eigenvalues --- 0.01256 0.01379 0.01567 0.01724 0.01820 Eigenvalues --- 0.01890 0.01933 0.01966 0.02051 0.02102 Eigenvalues --- 0.02128 0.02155 0.02164 0.02200 0.02208 Eigenvalues --- 0.02215 0.02236 0.02272 0.02331 0.02375 Eigenvalues --- 0.02490 0.02528 0.02603 0.02657 0.02996 Eigenvalues --- 0.03458 0.03705 0.04993 0.05088 0.05565 Eigenvalues --- 0.05670 0.05844 0.06359 0.06975 0.07322 Eigenvalues --- 0.08068 0.08578 0.09245 0.10379 0.12012 Eigenvalues --- 0.13045 0.14963 0.15813 0.15864 0.15949 Eigenvalues --- 0.15998 0.16007 0.16013 0.16068 0.16247 Eigenvalues --- 0.16537 0.17534 0.18630 0.20843 0.21192 Eigenvalues --- 0.22020 0.22558 0.22911 0.23268 0.23883 Eigenvalues --- 0.23924 0.24474 0.24756 0.24928 0.24985 Eigenvalues --- 0.25193 0.25493 0.25976 0.27040 0.28106 Eigenvalues --- 0.29498 0.30049 0.30946 0.31193 0.32980 Eigenvalues --- 0.33290 0.33891 0.34346 0.34912 0.34961 Eigenvalues --- 0.35184 0.35212 0.35314 0.35392 0.35415 Eigenvalues --- 0.35462 0.35590 0.35651 0.35805 0.35903 Eigenvalues --- 0.36072 0.36720 0.37061 0.40562 0.42209 Eigenvalues --- 0.42553 0.43712 0.43914 0.45872 0.46509 Eigenvalues --- 0.46638 0.47698 0.48261 0.49269 0.50187 Eigenvalues --- 0.50751 0.51711 0.52500 0.52811 0.54002 Eigenvalues --- 0.54751 0.56563 0.58042 0.58309 0.61612 Eigenvalues --- 0.64185 0.68156 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.87038640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00608616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 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D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.348028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678159 5.265788 7.283559 2 9 0 -1.111016 8.030022 3.892759 3 9 0 3.897592 9.709773 3.962303 4 8 0 3.114806 5.645538 4.846762 5 1 0 3.305218 5.419892 3.914584 6 7 0 5.271710 7.433071 0.934584 7 7 0 4.407535 6.016280 2.458080 8 7 0 4.979579 7.079147 3.073183 9 7 0 2.051265 7.512397 8.467064 10 7 0 -0.486749 9.388449 15.400598 11 6 0 4.606387 6.279120 1.178544 12 6 0 5.483545 7.910197 2.148502 13 6 0 4.950061 7.183752 4.521720 14 6 0 3.545537 6.938749 5.042107 15 6 0 2.435112 8.036282 4.933702 16 6 0 1.072685 7.564841 4.587313 17 6 0 0.123245 8.443652 4.216080 18 6 0 0.363706 9.863873 4.398339 19 6 0 1.651389 10.255476 4.347536 20 6 0 2.672411 9.404204 4.442839 21 6 0 3.087064 7.561465 6.294305 22 6 0 2.307740 6.889523 7.353862 23 6 0 1.028125 5.482504 8.855836 24 6 0 1.325780 6.727930 9.335107 25 6 0 0.937901 7.282067 10.646776 26 6 0 0.400875 6.469988 11.652993 27 6 0 0.030734 7.006948 12.875405 28 6 0 0.199850 8.375812 13.111745 29 6 0 0.742283 9.196084 12.116961 30 6 0 1.107069 8.648740 10.896910 31 6 0 -0.179906 8.936369 14.377806 32 1 0 4.258766 5.613519 0.402112 33 1 0 5.981538 8.834231 2.400727 34 1 0 0.846876 6.508628 4.651938 35 1 0 -0.458161 10.489158 4.741352 36 1 0 3.722778 8.338678 6.706015 37 1 0 0.461487 4.693816 9.328492 38 1 0 0.278838 5.404567 11.491301 39 1 0 -0.382998 6.371458 13.650071 40 1 0 0.873936 10.256042 12.302678 41 1 0 1.528031 9.277154 10.121259 42 1 0 5.324956 8.165699 4.797665 43 1 0 5.599265 6.415113 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975418 5.283233 0.000000 4 O 2.854146 4.945044 4.232378 0.000000 5 H 3.744471 5.129949 4.330850 0.977818 0.000000 6 N 7.610533 7.060195 4.029722 4.811719 4.098826 7 N 5.594460 6.047137 4.020525 2.741240 1.921506 8 N 5.649328 6.218619 2.980172 2.945877 2.502911 9 N 2.566544 5.585000 5.341372 4.209854 5.164887 10 N 9.357856 11.604542 12.253990 11.762824 12.730160 11 C 6.846354 6.566682 4.474492 4.010244 3.149162 12 C 6.916840 6.822392 3.007257 4.245021 3.750436 13 C 4.691661 6.152107 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994744 1.376983 1.906827 15 C 3.710855 3.695758 2.425497 2.487006 2.939589 16 C 3.594716 2.338236 3.601593 2.814479 3.168213 17 C 4.682521 1.341278 3.989130 4.144471 4.399884 18 C 5.585219 2.406954 3.564018 5.056083 5.351213 19 C 5.789468 3.576360 2.343422 4.862339 5.128886 20 C 5.117100 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859100 3.272677 2.401442 3.208893 22 C 1.742937 4.996785 4.688722 2.912800 3.870841 23 C 1.715099 5.974772 7.074624 4.522554 5.441052 24 C 2.543793 6.103489 6.661278 4.951508 5.917028 25 C 3.990563 7.097481 7.702967 6.407598 7.375249 26 C 4.708875 8.058582 9.048201 7.373596 8.331919 27 C 6.083945 9.112530 10.084703 8.707701 9.671469 28 C 6.769447 9.318136 9.958164 9.179397 10.147342 29 C 6.299593 8.510695 8.758898 8.431551 9.386547 30 C 4.982651 7.372981 7.549940 7.046597 8.000638 31 C 8.200848 10.565256 11.211906 10.607804 11.575436 32 H 7.357633 6.845339 5.439182 4.589616 3.644750 33 H 7.422594 7.292272 2.747348 4.936496 4.594797 34 H 3.026733 2.593132 4.475465 2.434417 2.787917 35 H 6.189529 2.682103 4.492988 6.019788 6.367419 36 H 3.735864 5.601362 3.072201 3.328582 4.060266 37 H 2.447283 6.568884 8.109416 5.294505 6.158279 38 H 4.436490 8.158587 9.397658 7.228463 8.158790 39 H 6.782577 9.924011 11.104983 9.500519 10.454097 40 H 7.123269 8.923113 8.888350 9.048145 9.982966 41 H 4.915906 6.878526 6.613222 6.597485 7.520617 42 H 5.280935 6.500692 2.262601 3.352369 3.521168 43 H 4.705712 6.982303 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625577 6.152778 0.000000 10 N 15.692320 14.241991 13.681329 7.618069 0.000000 11 C 1.354169 1.321301 2.090208 7.821262 15.423189 12 C 1.321408 2.200126 1.341514 7.201598 14.609849 13 C 3.610147 2.432270 1.452609 4.906808 12.359999 14 C 4.482831 2.875967 2.439847 3.780509 11.382385 15 C 4.939949 3.754939 3.294230 3.592554 10.950869 16 C 5.567011 4.248870 4.218093 4.001604 11.076304 17 C 6.188392 5.228560 5.172240 4.759765 11.240915 18 C 6.480347 5.909410 5.551308 4.993177 11.045316 19 C 5.720222 5.397886 4.773876 4.965370 11.291304 20 C 4.790572 4.292779 3.550334 4.489893 11.404079 21 C 5.789281 4.341412 3.766944 2.407524 9.951612 22 C 7.091382 5.398183 5.049643 1.301142 8.877148 23 C 9.195594 7.255109 7.183476 2.306171 7.770789 24 C 9.307867 7.569489 7.258464 1.376669 6.866862 25 C 10.636323 8.983057 8.586946 2.458409 5.391224 26 C 11.812571 10.040199 9.744164 3.736381 4.832166 27 C 13.047322 11.342772 10.980885 4.875602 3.509406 28 C 13.224817 11.694982 11.193743 5.074080 2.595322 29 C 12.193010 10.809219 10.209115 4.227291 3.511380 30 C 10.866004 9.435930 8.869648 2.843753 4.834317 31 C 14.584247 13.101580 12.564397 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574511 16.177904 33 H 2.148646 3.228254 2.129892 7.348110 14.530744 34 H 5.852561 4.211141 4.460626 4.124718 11.207391 35 H 7.527455 6.992493 6.631740 5.388808 10.715965 36 H 6.043901 4.889518 4.045175 2.564759 9.716888 37 H 10.054823 8.032607 8.076624 3.348710 7.733640 38 H 11.852758 9.950850 9.786004 4.090287 5.633830 39 H 13.956589 12.179328 11.879757 5.838745 3.489605 40 H 12.511721 11.286187 10.589266 4.860620 3.493034 41 H 10.090132 8.811876 8.149834 2.474773 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152910 43 H 4.154911 2.790447 2.084614 5.115213 12.454124 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060497 3.615596 1.517734 0.000000 15 C 4.680092 4.131123 2.687286 1.565047 0.000000 16 C 5.075415 5.052005 3.896611 2.591105 1.482717 17 C 5.831842 5.769946 4.997891 3.828725 2.454722 18 C 6.420114 5.923796 5.313466 4.369763 2.813792 19 C 5.880981 5.002150 4.510772 3.882126 2.425414 20 C 4.915489 3.924094 3.181873 2.683270 1.472572 21 C 5.488511 4.801293 2.599130 1.471724 1.581687 22 C 6.617471 6.182498 3.884515 2.622742 2.681129 23 C 8.507606 8.410278 6.087724 4.796096 4.887180 24 C 8.803030 8.386421 6.042506 4.837522 4.723851 25 C 10.203485 9.658058 7.322800 6.191118 5.953965 26 C 11.288792 10.873963 8.488792 7.335696 7.193070 27 C 12.581053 12.067123 9.696138 8.585979 8.361292 28 C 12.892439 12.178955 9.888076 8.853125 8.484814 29 C 11.961979 11.113202 8.913056 7.937717 7.470611 30 C 10.597498 9.809874 7.586687 6.568783 6.139923 31 C 14.289510 13.516049 11.248585 10.248155 9.840710 32 H 1.080144 3.134436 4.462588 4.877959 5.452596 33 H 3.148550 1.079562 2.878651 4.062492 4.430555 34 H 5.123579 5.452548 4.160393 2.760436 2.221623 35 H 7.487834 6.976946 6.342145 5.359613 3.797976 36 H 5.964518 4.904572 2.758844 2.181698 2.211475 37 H 9.279819 9.333726 7.032221 5.737960 5.863571 38 H 11.218086 10.984309 8.576763 7.390340 7.387661 39 H 13.432851 13.002697 10.603213 9.479043 9.310665 40 H 12.389247 11.395560 9.305754 8.417706 7.852797 41 H 9.921523 9.004416 6.888211 5.944430 5.410481 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901872 3.177169 1.093293 2.121453 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725789 4.038868 3.620604 2.644910 22 C 3.104063 4.127107 4.621812 4.560530 3.864021 23 C 4.749568 5.578040 6.285469 6.595035 6.128454 24 C 4.827632 5.531205 5.927175 6.117636 5.736737 25 C 6.067554 6.585347 6.785159 7.002189 6.782390 26 C 7.181494 7.699357 8.009359 8.322463 8.108995 27 C 8.371940 8.778188 8.951734 9.268441 9.156062 28 C 8.607291 8.896254 8.841076 9.080279 9.073097 29 C 7.711402 7.960734 7.756700 7.893843 7.915861 30 C 6.402112 6.755995 6.652862 6.765515 6.684015 31 C 9.965130 10.178180 10.037208 10.281050 10.346891 32 H 5.610230 6.297503 7.014758 6.626655 5.763097 33 H 5.521716 6.145539 6.050673 4.955824 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326667 36 H 3.480046 4.378064 4.351432 3.677933 2.713039 37 H 5.576300 6.349207 7.144611 7.560282 7.137615 38 H 7.277501 7.886005 8.378706 8.743488 8.450272 39 H 9.256174 9.672149 9.917111 10.284040 10.163966 40 H 8.173672 8.321140 7.930493 7.993042 8.107849 41 H 5.810672 6.126931 5.869558 5.857321 5.793979 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684335 5.885551 6.293554 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031939 2.508899 1.400122 27 C 7.277329 5.973775 4.413123 3.780040 2.421865 28 C 7.448266 6.309158 5.212489 4.271560 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133963 3.767926 2.485271 1.399635 31 C 8.826463 7.727467 6.624249 5.707285 4.231642 32 H 6.315482 7.332224 9.050947 9.467984 10.897950 33 H 5.015761 6.466237 8.799931 8.613838 9.790036 34 H 2.970569 3.095092 4.331113 4.712698 6.045211 35 H 4.853006 5.237632 6.648654 6.199344 6.863559 36 H 1.085218 2.126521 4.476675 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741018 2.737982 2.161618 39 H 8.219778 6.866638 5.076042 4.654665 3.404962 40 H 6.946887 6.154675 5.889920 4.632301 3.404501 41 H 4.474343 3.737273 4.031199 2.675347 2.145878 42 H 2.759200 4.155281 6.490842 6.216829 7.364724 43 H 3.071433 4.103661 6.084762 6.131382 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455464 3.722321 32 H 11.924729 13.243901 13.624971 12.745121 11.370424 33 H 11.060644 12.184822 12.180475 11.044724 9.796937 34 H 7.015353 8.278878 8.687541 7.934730 6.606622 35 H 8.041296 8.861581 8.658100 7.583714 6.612714 36 H 6.244968 7.312049 7.310662 6.236733 4.949917 37 H 2.926049 4.256374 5.285694 5.303285 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609153 9.727352 9.769073 8.696820 7.431332 43 H 8.483085 9.704554 9.980974 9.093745 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035397 0.000000 33 H 13.469381 4.163579 0.000000 34 H 10.076742 5.522973 6.069689 0.000000 35 H 9.764724 8.052965 7.048902 4.189956 0.000000 36 H 8.628126 6.888611 4.887031 3.979841 5.095559 37 H 6.626176 9.743995 9.777930 5.031126 7.448060 38 H 4.584319 11.783615 11.265962 6.951151 8.482808 39 H 2.673876 14.058053 13.157519 9.082831 9.814600 40 H 2.675495 13.214899 11.231998 8.519253 7.681307 41 H 4.599063 10.739690 8.923929 6.167834 5.861511 42 H 11.075944 5.193387 2.573586 4.777061 6.232662 43 H 11.342311 4.808166 3.534776 4.762615 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585491 2.283915 0.000000 39 H 8.303449 4.712078 2.456256 0.000000 40 H 6.566188 6.320938 4.954723 4.299458 0.000000 41 H 4.166718 4.772105 4.293533 4.954555 2.478841 42 H 2.497738 7.499046 8.825639 10.684808 8.972532 43 H 3.210383 6.966704 8.492523 10.558829 9.547268 41 42 43 41 H 0.000000 42 H 6.632693 0.000000 43 H 7.177259 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904556731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563605003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3174 1117. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001317 -0.000000298 -0.000000057 2 9 -0.000000190 -0.000001729 0.000000026 3 9 -0.000001069 0.000000890 -0.000000143 4 8 0.000001007 0.000000495 0.000000357 5 1 0.000001218 0.000000542 -0.000000102 6 7 -0.000000327 0.000001366 0.000000197 7 7 0.000000890 0.000000993 -0.000000079 8 7 -0.000000105 0.000001359 0.000000225 9 7 0.000000088 -0.000000049 0.000000214 10 7 -0.000000896 -0.000001090 -0.000000108 11 6 0.000000777 0.000001158 -0.000000189 12 6 0.000000211 0.000001475 -0.000000222 13 6 0.000000230 0.000001352 0.000000056 14 6 0.000000221 0.000000379 -0.000000206 15 6 -0.000000196 0.000000233 0.000000089 16 6 -0.000000033 -0.000000756 0.000000054 17 6 -0.000000491 -0.000001095 0.000000058 18 6 -0.000001095 -0.000000966 -0.000000091 19 6 -0.000001521 -0.000000446 0.000000012 20 6 -0.000001028 0.000000268 -0.000000190 21 6 -0.000000087 0.000000480 -0.000000178 22 6 0.000000264 -0.000000059 0.000000145 23 6 0.000001104 -0.000000452 0.000000132 24 6 0.000000487 -0.000000304 -0.000000012 25 6 0.000000203 -0.000000545 -0.000000016 26 6 0.000000706 -0.000000771 0.000000034 27 6 0.000000281 -0.000001176 -0.000000109 28 6 -0.000000346 -0.000000748 -0.000000072 29 6 -0.000000619 -0.000000550 -0.000000271 30 6 -0.000000552 -0.000000422 -0.000000058 31 6 -0.000000675 -0.000000891 0.000000414 32 1 0.000000900 0.000000879 0.000000053 33 1 -0.000000687 0.000001892 -0.000000067 34 1 0.000000520 -0.000000733 0.000000075 35 1 -0.000001529 -0.000001415 -0.000000129 36 1 -0.000000353 0.000000792 0.000000001 37 1 0.000001445 -0.000000733 0.000000081 38 1 0.000001167 -0.000000796 0.000000042 39 1 0.000000610 -0.000001089 0.000000119 40 1 -0.000001329 -0.000000465 -0.000000011 41 1 -0.000000811 -0.000000264 -0.000000018 42 1 -0.000000325 0.000001582 -0.000000054 43 1 0.000000617 0.000001708 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 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 0.000000382 RMS 0.000000085 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 69 71 110 DE= 2.86D-11 DEPred=-3.35D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00249 0.00401 0.00939 0.00997 Eigenvalues --- 0.01269 0.01358 0.01562 0.01718 0.01821 Eigenvalues --- 0.01891 0.01927 0.01966 0.02052 0.02102 Eigenvalues --- 0.02129 0.02155 0.02163 0.02199 0.02207 Eigenvalues --- 0.02215 0.02230 0.02275 0.02332 0.02371 Eigenvalues --- 0.02485 0.02528 0.02598 0.02653 0.03023 Eigenvalues --- 0.03461 0.03727 0.04865 0.05186 0.05519 Eigenvalues --- 0.05836 0.05850 0.06383 0.06968 0.07344 Eigenvalues --- 0.08069 0.08533 0.09242 0.10383 0.11935 Eigenvalues --- 0.13085 0.15035 0.15831 0.15878 0.15944 Eigenvalues --- 0.15998 0.16007 0.16012 0.16068 0.16221 Eigenvalues --- 0.16544 0.17522 0.18803 0.20912 0.21328 Eigenvalues --- 0.22019 0.22569 0.22910 0.23290 0.23897 Eigenvalues --- 0.23925 0.24495 0.24772 0.24915 0.24988 Eigenvalues --- 0.25192 0.25538 0.25976 0.27033 0.28118 Eigenvalues --- 0.29427 0.30056 0.30940 0.31236 0.33002 Eigenvalues --- 0.33281 0.33925 0.34325 0.34945 0.34961 Eigenvalues --- 0.35193 0.35203 0.35319 0.35395 0.35415 Eigenvalues --- 0.35462 0.35588 0.35652 0.35798 0.35883 Eigenvalues --- 0.36070 0.36700 0.36992 0.40537 0.42292 Eigenvalues --- 0.42554 0.43640 0.44474 0.45864 0.46326 Eigenvalues --- 0.46643 0.47693 0.48223 0.49135 0.50071 Eigenvalues --- 0.50573 0.51731 0.52475 0.52844 0.54105 Eigenvalues --- 0.54588 0.56557 0.58032 0.58336 0.61631 Eigenvalues --- 0.64157 0.68203 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.08614700D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11328780D-03 Quartic linear search produced a step of -0.78547. Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 0.00000 0.00001 2.95752 R22 2.78115 0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 -0.00000 0.00000 2.71315 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 0.00000 -0.00000 1.90889 A6 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 -0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92740 -0.00000 -0.00000 0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 0.00000 -0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 -0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 -0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 -0.00000 -0.00000 -0.00000 -0.00001 2.03214 A27 2.16542 0.00000 -0.00000 -0.00000 -0.00000 2.16541 A28 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 -0.00000 0.00000 -0.00000 0.00000 2.07632 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 -0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 -0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A36 2.07971 0.00000 0.00000 -0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 0.00000 -0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 -0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 -0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 -0.00000 0.00000 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2.10112 -0.00000 -0.00000 0.00000 0.00000 2.10112 A63 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 -0.00000 0.00000 0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 0.00000 2.10048 A66 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A67 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 0.00000 0.00000 -0.00000 0.00000 2.09311 A69 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 -0.00000 -0.00000 -0.00000 -0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A73 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A74 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 A77 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 D1 0.00872 0.00000 0.00000 -0.00000 -0.00000 0.00872 D2 3.13630 0.00000 0.00001 -0.00000 0.00000 3.13630 D3 -0.00965 -0.00000 -0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 -0.00000 0.00000 -0.00000 3.12079 D5 -0.84502 0.00000 0.00000 -0.00000 -0.00000 -0.84502 D6 1.69796 0.00000 -0.00000 -0.00000 -0.00000 1.69796 D7 2.92142 -0.00000 -0.00000 -0.00000 -0.00000 2.92142 D8 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13387 0.00000 -0.00000 0.00000 0.00000 3.13387 D10 0.00776 -0.00000 -0.00000 -0.00000 -0.00000 0.00776 D11 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D12 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D13 3.12068 -0.00000 -0.00000 0.00000 -0.00000 3.12067 D14 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00546 D15 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D16 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D17 3.13129 -0.00000 -0.00000 -0.00000 -0.00000 3.13129 D18 -3.12305 0.00000 0.00000 -0.00000 0.00000 -3.12305 D19 0.01326 -0.00000 0.00000 -0.00000 0.00000 0.01326 D20 -0.84809 -0.00000 -0.00000 0.00000 -0.00000 -0.84809 D21 -2.99713 0.00000 -0.00000 -0.00000 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D76 3.04458 0.00000 -0.00000 0.00002 0.00002 3.04460 D77 1.24681 -0.00000 -0.00001 0.00003 0.00002 1.24683 D78 -1.90956 0.00000 0.00000 0.00003 0.00003 -1.90953 D79 -2.69606 -0.00000 -0.00001 0.00003 0.00002 -2.69604 D80 0.43076 0.00000 -0.00000 0.00002 0.00002 0.43078 D81 0.00909 0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 -0.00000 -0.00000 0.00000 -0.00000 0.01051 D85 -2.95239 -0.00000 -0.00002 -0.00001 -0.00003 -2.95243 D86 0.18992 -0.00000 -0.00002 -0.00001 -0.00003 0.18989 D87 0.20056 -0.00000 -0.00002 -0.00001 -0.00003 0.20053 D88 -2.94032 -0.00000 -0.00002 -0.00001 -0.00003 -2.94035 D89 -3.13182 0.00000 0.00000 -0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.482696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678210 5.265768 7.283580 2 9 0 -1.111006 8.030008 3.892781 3 9 0 3.897606 9.709772 3.962334 4 8 0 3.114814 5.645533 4.846763 5 1 0 3.305214 5.419893 3.914581 6 7 0 5.271665 7.433098 0.934569 7 7 0 4.407508 6.016294 2.458063 8 7 0 4.979565 7.079153 3.073169 9 7 0 2.051286 7.512389 8.467072 10 7 0 -0.486812 9.388473 15.400567 11 6 0 4.606342 6.279147 1.178527 12 6 0 5.483521 7.910210 2.148488 13 6 0 4.950067 7.183744 4.521707 14 6 0 3.545549 6.938742 5.042110 15 6 0 2.435122 8.036280 4.933722 16 6 0 1.072695 7.564836 4.587342 17 6 0 0.123255 8.443643 4.216096 18 6 0 0.363715 9.863865 4.398338 19 6 0 1.651398 10.255472 4.347537 20 6 0 2.672420 9.404200 4.442855 21 6 0 3.087090 7.561455 6.294314 22 6 0 2.307772 6.889510 7.353875 23 6 0 1.028167 5.482487 8.855853 24 6 0 1.325805 6.727920 9.335117 25 6 0 0.937910 7.282064 10.646778 26 6 0 0.400852 6.469994 11.652985 27 6 0 0.030693 7.006961 12.875389 28 6 0 0.199825 8.375823 13.111732 29 6 0 0.742291 9.196085 12.116958 30 6 0 1.107094 8.648734 10.896915 31 6 0 -0.179952 8.936387 14.377783 32 1 0 4.258706 5.613555 0.402094 33 1 0 5.981520 8.834241 2.400716 34 1 0 0.846883 6.508626 4.651983 35 1 0 -0.458155 10.489154 4.741338 36 1 0 3.722810 8.338665 6.706020 37 1 0 0.461535 4.693796 9.328512 38 1 0 0.278800 5.404575 11.491291 39 1 0 -0.383066 6.371478 13.650047 40 1 0 0.873956 10.256041 12.302677 41 1 0 1.528081 9.277141 10.121271 42 1 0 5.324972 8.165685 4.797658 43 1 0 5.599272 6.415096 4.949496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188282 0.000000 3 F 5.975414 5.283242 0.000000 4 O 2.854143 4.945034 4.232377 0.000000 5 H 3.744470 5.129930 4.330851 0.977819 0.000000 6 N 7.610531 7.060157 4.029720 4.811720 4.098828 7 N 5.594459 6.047103 4.020524 2.741242 1.921508 8 N 5.649325 6.218597 2.980169 2.945878 2.502912 9 N 2.566544 5.584994 5.341353 4.209855 5.164886 10 N 9.357857 11.604490 12.253960 11.762826 12.730160 11 C 6.846354 6.566640 4.474492 4.010246 3.149165 12 C 6.916837 6.822367 3.007255 4.245023 3.750438 13 C 4.691655 6.152099 2.793097 2.416590 2.487029 14 C 3.363032 4.918874 2.994740 1.376983 1.906826 15 C 3.710861 3.695757 2.425496 2.487009 2.939590 16 C 3.594728 2.338236 3.601599 2.814476 3.168207 17 C 4.682546 1.341278 3.989136 4.144465 4.399868 18 C 5.585250 2.406953 3.564019 5.056081 5.351199 19 C 5.789492 3.576362 2.343421 4.862340 5.128877 20 C 5.117108 4.062671 1.351057 3.806105 4.068686 21 C 2.869454 4.859106 3.272665 2.401442 3.208893 22 C 1.742937 4.996794 4.688710 2.912800 3.870841 23 C 1.715099 5.974781 7.074613 4.522553 5.441050 24 C 2.543793 6.103483 6.661261 4.951509 5.917027 25 C 3.990563 7.097461 7.702945 6.407599 7.375248 26 C 4.708875 8.058543 9.048180 7.373600 8.331922 27 C 6.083945 9.112483 10.084680 8.707705 9.671471 28 C 6.769447 9.318096 9.958137 9.179398 10.147342 29 C 6.299594 8.510672 8.758869 8.431549 9.386543 30 C 4.982652 7.372970 7.549912 7.046595 8.000634 31 C 8.200849 10.565210 11.211877 10.607806 11.575436 32 H 7.357633 6.845287 5.439182 4.589618 3.644752 33 H 7.422590 7.292255 2.747345 4.936497 4.594798 34 H 3.026731 2.593130 4.475474 2.434415 2.787919 35 H 6.189573 2.682100 4.492987 6.019791 6.367407 36 H 3.735861 5.601371 3.072183 3.328582 4.060265 37 H 2.447283 6.568894 8.109406 5.294504 6.158277 38 H 4.436490 8.158542 9.397642 7.228470 8.158796 39 H 6.782577 9.923954 11.104961 9.500525 10.454101 40 H 7.123270 8.923096 8.888318 9.048142 9.982960 41 H 4.915907 6.878533 6.613194 6.597479 7.520610 42 H 5.280928 6.500694 2.262597 3.352368 3.521167 43 H 4.705702 6.982293 3.837323 2.602942 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625577 6.152780 0.000000 10 N 15.692312 14.241993 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423182 12 C 1.321408 2.200126 1.341515 7.201596 14.609850 13 C 3.610147 2.432270 1.452609 4.906816 12.360019 14 C 4.482830 2.875967 2.439846 3.780509 11.382387 15 C 4.939942 3.754935 3.294228 3.592541 10.950843 16 C 5.566997 4.248858 4.218086 4.001587 11.076260 17 C 6.188356 5.228530 5.172220 4.759762 11.240875 18 C 6.480301 5.909377 5.551285 4.993188 11.045290 19 C 5.720182 5.397859 4.773857 4.965378 11.291284 20 C 4.790552 4.292766 3.550325 4.489886 11.404054 21 C 5.789275 4.341410 3.766942 2.407525 9.951614 22 C 7.091378 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255109 7.183475 2.306171 7.770789 24 C 9.307862 7.569490 7.258466 1.376669 6.866863 25 C 10.636317 8.983058 8.586950 2.458409 5.391224 26 C 11.812571 10.040205 9.744174 3.736384 4.832167 27 C 13.047320 11.342778 10.980896 4.875604 3.509407 28 C 13.224810 11.694983 11.193749 5.074081 2.595322 29 C 12.192997 10.809215 10.209114 4.227289 3.511381 30 C 10.865991 9.435926 8.869646 2.843750 4.834318 31 C 14.584238 13.101582 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177890 33 H 2.148646 3.228254 2.129892 7.348109 14.530748 34 H 5.852564 4.211143 4.460629 4.124685 11.207333 35 H 7.527404 6.992460 6.631719 5.388832 10.715945 36 H 6.043894 4.889515 4.045172 2.564766 9.716900 37 H 10.054820 8.032607 8.076623 3.348709 7.733641 38 H 11.852762 9.950861 9.786019 4.090292 5.633830 39 H 13.956590 12.179337 11.879771 5.838748 3.489605 40 H 12.511704 11.286180 10.589262 4.860617 3.493034 41 H 10.090115 8.811866 8.149825 2.474766 5.651827 42 H 3.932300 3.306860 2.067298 4.960687 12.152931 43 H 4.154912 2.790444 2.084613 5.115232 12.454167 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680085 4.131120 2.687289 1.565051 0.000000 16 C 5.075399 5.051998 3.896608 2.591103 1.482716 17 C 5.831804 5.769922 4.997885 3.828723 2.454722 18 C 6.420068 5.923766 5.313463 4.369766 2.813793 19 C 5.880942 5.002123 4.510772 3.882130 2.425417 20 C 4.915470 3.924081 3.181873 2.683271 1.472571 21 C 5.488507 4.801289 2.599131 1.471723 1.581686 22 C 6.617468 6.182496 3.884517 2.622741 2.681127 23 C 8.507604 8.410277 6.087725 4.796094 4.887176 24 C 8.803027 8.386420 6.042513 4.837521 4.723841 25 C 10.203480 9.658057 7.322811 6.191118 5.953948 26 C 11.288792 10.873969 8.488811 7.335701 7.193052 27 C 12.581051 12.067128 9.696159 8.585984 8.361271 28 C 12.892432 12.178955 9.888093 8.853127 8.484792 29 C 11.961968 11.113196 8.913065 7.937715 7.470589 30 C 10.597487 9.809867 7.586693 6.568780 6.139905 31 C 14.289503 13.516050 11.248604 10.248157 9.840686 32 H 1.080144 3.134436 4.462587 4.877957 5.452587 33 H 3.148550 1.079562 2.878652 4.062492 4.430553 34 H 5.123581 5.452553 4.160393 2.760434 2.221623 35 H 7.487784 6.976914 6.342147 5.359620 3.797980 36 H 5.964514 4.904567 2.758845 2.181697 2.211474 37 H 9.279817 9.333724 7.032221 5.737958 5.863568 38 H 11.218092 10.984320 8.576787 7.390348 7.387645 39 H 13.432852 13.002707 10.603239 9.479049 9.310643 40 H 12.389233 11.395550 9.305760 8.417702 7.852775 41 H 9.921508 9.004403 6.888208 5.944423 5.410465 42 H 4.144100 2.666178 1.086697 2.175200 2.895944 43 H 3.901871 3.177170 1.093293 2.121453 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733557 2.354441 1.332755 0.000000 21 C 2.640370 3.725797 4.038884 3.620618 2.644913 22 C 3.104060 4.127118 4.621834 4.560547 3.864023 23 C 4.749563 5.578051 6.285492 6.595052 6.128454 24 C 4.827615 5.531203 5.927188 6.117645 5.736730 25 C 6.067528 6.585332 6.785161 7.002189 6.782378 26 C 7.181459 7.699329 8.009347 8.322455 8.108980 27 C 8.371900 8.778153 8.951715 9.268428 9.156042 28 C 8.607254 8.896224 8.841061 9.080267 9.073076 29 C 7.711372 7.960716 7.756697 7.893837 7.915843 30 C 6.402088 6.755986 6.652869 6.765517 6.684001 31 C 9.965090 10.178144 10.037187 10.281034 10.346868 32 H 5.610211 6.297457 7.014703 6.626611 5.763076 33 H 5.521711 6.145522 6.050649 4.955802 3.930055 34 H 1.082012 2.111381 3.399327 3.844319 3.429384 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480046 4.378075 4.351454 3.677953 2.713043 37 H 5.576296 6.349219 7.144634 7.560299 7.137616 38 H 7.277466 7.885974 8.378691 8.743479 8.450258 39 H 9.256131 9.672107 9.917085 10.284023 10.163945 40 H 8.173645 8.321125 7.930493 7.993038 8.107830 41 H 5.810657 6.126937 5.869579 5.857332 5.793968 42 H 4.299665 5.241501 5.259025 4.250290 2.948871 43 H 4.684331 5.885545 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050945 9.467979 10.897943 33 H 5.015757 6.466235 8.799929 8.613837 9.790036 34 H 2.970559 3.095075 4.331091 4.712664 6.045168 35 H 4.853031 5.237665 6.648691 6.199371 6.863574 36 H 1.085218 2.126522 4.476676 3.905416 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841484 2.741013 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737269 4.031203 2.675347 2.145878 42 H 2.759201 4.155281 6.490842 6.216835 7.364734 43 H 3.071438 4.103666 6.084766 6.131399 7.412081 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624960 12.745106 11.370411 33 H 11.060651 12.184830 12.180477 11.044719 9.796931 34 H 7.015302 8.278823 8.687489 7.934685 6.606584 35 H 8.041293 8.861570 8.658094 7.583724 6.612736 36 H 6.244981 7.312063 7.310673 6.236738 4.949920 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727372 9.769090 8.696829 7.431337 43 H 8.483121 9.704594 9.981011 9.093771 7.780784 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076686 5.522974 6.069694 0.000000 35 H 9.764710 8.052905 7.048877 4.189954 0.000000 36 H 8.628138 6.888606 4.887026 3.979832 5.095590 37 H 6.626177 9.743993 9.777928 5.031106 7.448098 38 H 4.584320 11.783616 11.265974 6.951099 8.482800 39 H 2.673876 14.058049 13.157531 9.082771 9.814580 40 H 2.675495 13.214881 11.231988 8.519212 7.681322 41 H 4.599063 10.739673 8.923915 6.167805 5.861552 42 H 11.075963 5.193387 2.573588 4.777064 6.232675 43 H 11.342351 4.808164 3.534778 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585506 2.283902 0.000000 39 H 8.303466 4.712073 2.456257 0.000000 40 H 6.566190 6.320942 4.954723 4.299458 0.000000 41 H 4.166714 4.772110 4.293533 4.954555 2.478841 42 H 2.497738 7.499044 8.825661 10.684834 8.972538 43 H 3.210391 6.966706 8.492564 10.558876 9.547290 41 42 43 41 H 0.000000 42 H 6.632690 0.000000 43 H 7.177267 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913283706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572331835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000051 -0.000027 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000059 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1927 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3421 2679. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001189 -0.000000237 0.000000025 2 9 -0.000000448 -0.000001824 -0.000000086 3 9 -0.000001235 0.000000738 -0.000000167 4 8 0.000000978 0.000000449 0.000000024 5 1 0.000001133 0.000000464 0.000000035 6 7 0.000000078 0.000001327 -0.000000011 7 7 0.000000759 0.000000953 0.000000013 8 7 0.000000091 0.000001439 0.000000029 9 7 0.000000255 -0.000000192 0.000000304 10 7 -0.000000833 -0.000001116 -0.000000014 11 6 0.000000643 0.000001104 -0.000000030 12 6 -0.000000191 0.000001615 -0.000000091 13 6 0.000000199 0.000001253 0.000000134 14 6 0.000000332 0.000001005 -0.000000077 15 6 -0.000000334 -0.000000287 -0.000000234 16 6 -0.000000035 -0.000000537 0.000000029 17 6 -0.000000036 -0.000001191 0.000000243 18 6 -0.000001383 -0.000001004 -0.000000124 19 6 -0.000001526 -0.000000131 -0.000000006 20 6 -0.000000590 -0.000000019 0.000000072 21 6 -0.000000081 0.000000475 0.000000119 22 6 0.000000225 0.000000115 -0.000000128 23 6 0.000000953 -0.000000365 0.000000040 24 6 0.000000479 -0.000000293 0.000000085 25 6 0.000000153 -0.000000524 -0.000000025 26 6 0.000000762 -0.000000752 -0.000000010 27 6 0.000000351 -0.000001162 -0.000000012 28 6 -0.000000319 -0.000000806 -0.000000112 29 6 -0.000000674 -0.000000476 -0.000000227 30 6 -0.000000624 -0.000000479 -0.000000060 31 6 -0.000000670 -0.000000888 0.000000230 32 1 0.000000995 0.000000888 0.000000069 33 1 -0.000000740 0.000001826 -0.000000069 34 1 0.000000591 -0.000000647 -0.000000073 35 1 -0.000001478 -0.000001435 -0.000000061 36 1 -0.000000364 0.000000762 -0.000000032 37 1 0.000001510 -0.000000790 0.000000062 38 1 0.000001165 -0.000000787 0.000000130 39 1 0.000000711 -0.000001127 0.000000116 40 1 -0.000001343 -0.000000480 -0.000000052 41 1 -0.000000901 -0.000000231 -0.000000011 42 1 -0.000000380 0.000001592 -0.000000113 43 1 0.000000631 0.000001778 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000722 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 0.000000088 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 71 111 DE= -2.73D-12 DEPred=-3.48D-12 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00223 0.00393 0.00979 0.01063 Eigenvalues --- 0.01279 0.01306 0.01570 0.01721 0.01820 Eigenvalues --- 0.01893 0.01931 0.01967 0.02064 0.02102 Eigenvalues --- 0.02131 0.02156 0.02163 0.02200 0.02207 Eigenvalues --- 0.02215 0.02235 0.02274 0.02350 0.02377 Eigenvalues --- 0.02495 0.02530 0.02601 0.02652 0.03013 Eigenvalues --- 0.03490 0.03801 0.04753 0.05027 0.05523 Eigenvalues --- 0.05634 0.05851 0.06378 0.06987 0.07372 Eigenvalues --- 0.08107 0.08617 0.09252 0.10261 0.11967 Eigenvalues --- 0.13070 0.15249 0.15815 0.15868 0.15964 Eigenvalues --- 0.16001 0.16009 0.16021 0.16065 0.16214 Eigenvalues --- 0.16582 0.17595 0.18489 0.20832 0.21378 Eigenvalues --- 0.22014 0.22588 0.22893 0.23454 0.23887 Eigenvalues --- 0.23968 0.24589 0.24699 0.24924 0.25003 Eigenvalues --- 0.25351 0.25562 0.25974 0.27054 0.27920 Eigenvalues --- 0.29530 0.30135 0.30992 0.31643 0.32981 Eigenvalues --- 0.33331 0.33964 0.34383 0.34918 0.34998 Eigenvalues --- 0.35228 0.35236 0.35333 0.35397 0.35416 Eigenvalues --- 0.35461 0.35589 0.35656 0.35820 0.35897 Eigenvalues --- 0.36075 0.36677 0.37074 0.40631 0.42199 Eigenvalues --- 0.42554 0.43200 0.44703 0.45879 0.46653 Eigenvalues --- 0.46730 0.47798 0.48282 0.49471 0.50318 Eigenvalues --- 0.50693 0.51644 0.52614 0.52910 0.54202 Eigenvalues --- 0.54533 0.56606 0.57948 0.58383 0.61643 Eigenvalues --- 0.64152 0.67959 1.28318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.80150683D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21474 0.78526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000023 0.000004 NO Predicted change in Energy=-4.233328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678168 5.265787 7.283561 2 9 0 -1.111019 8.030009 3.892778 3 9 0 3.897584 9.709772 3.962294 4 8 0 3.114817 5.645537 4.846765 5 1 0 3.305227 5.419892 3.914586 6 7 0 5.271702 7.433075 0.934579 7 7 0 4.407530 6.016286 2.458076 8 7 0 4.979577 7.079151 3.073179 9 7 0 2.051277 7.512395 8.467068 10 7 0 -0.486769 9.388455 15.400589 11 6 0 4.606377 6.279126 1.178540 12 6 0 5.483543 7.910200 2.148496 13 6 0 4.950064 7.183757 4.521716 14 6 0 3.545543 6.938749 5.042108 15 6 0 2.435114 8.036279 4.933705 16 6 0 1.072687 7.564834 4.587323 17 6 0 0.123243 8.443642 4.216093 18 6 0 0.363701 9.863864 4.398348 19 6 0 1.651383 10.255470 4.347540 20 6 0 2.672408 9.404201 4.442838 21 6 0 3.087072 7.561464 6.294306 22 6 0 2.307751 6.889521 7.353865 23 6 0 1.028131 5.482504 8.855836 24 6 0 1.325788 6.727929 9.335109 25 6 0 0.937905 7.282067 10.646776 26 6 0 0.400858 6.469993 11.652984 27 6 0 0.030710 7.006954 12.875394 28 6 0 0.199844 8.375815 13.111742 29 6 0 0.742301 9.196082 12.116966 30 6 0 1.107091 8.648736 10.896917 31 6 0 -0.179919 8.936373 14.377800 32 1 0 4.258751 5.613526 0.402110 33 1 0 5.981538 8.834233 2.400720 34 1 0 0.846881 6.508621 4.651950 35 1 0 -0.458167 10.489148 4.741362 36 1 0 3.722786 8.338679 6.706015 37 1 0 0.461489 4.693818 9.328490 38 1 0 0.278805 5.404575 11.491287 39 1 0 -0.383041 6.371468 13.650054 40 1 0 0.873967 10.256037 12.302688 41 1 0 1.528071 9.277147 10.121272 42 1 0 5.324957 8.165705 4.797659 43 1 0 5.599272 6.415120 4.949520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975419 5.283232 0.000000 4 O 2.854145 4.945046 4.232378 0.000000 5 H 3.744470 5.129952 4.330847 0.977819 0.000000 6 N 7.610532 7.060198 4.029715 4.811720 4.098826 7 N 5.594458 6.047134 4.020517 2.741239 1.921504 8 N 5.649328 6.218620 2.980168 2.945877 2.502910 9 N 2.566544 5.584995 5.341377 4.209854 5.164887 10 N 9.357857 11.604515 12.253995 11.762825 12.730161 11 C 6.846352 6.566681 4.474484 4.010244 3.149162 12 C 6.916841 6.822398 3.007256 4.245023 3.750436 13 C 4.691663 6.152108 2.793102 2.416591 2.487030 14 C 3.363035 4.918879 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939589 16 C 3.594708 2.338236 3.601593 2.814482 3.168215 17 C 4.682512 1.341278 3.989130 4.144473 4.399886 18 C 5.585212 2.406953 3.564017 5.056086 5.351214 19 C 5.789462 3.576360 2.343421 4.862340 5.128886 20 C 5.117097 4.062670 1.351057 3.806106 4.068689 21 C 2.869454 4.859099 3.272681 2.401442 3.208893 22 C 1.742937 4.996781 4.688725 2.912800 3.870841 23 C 1.715099 5.974754 7.074624 4.522553 5.441051 24 C 2.543793 6.103475 6.661281 4.951508 5.917027 25 C 3.990563 7.097464 7.702970 6.407597 7.375249 26 C 4.708874 8.058550 9.048204 7.373597 8.331920 27 C 6.083945 9.112497 10.084707 8.707701 9.671469 28 C 6.769447 9.318114 9.958169 9.179397 10.147343 29 C 6.299593 8.510687 8.758903 8.431550 9.386546 30 C 4.982652 7.372978 7.549944 7.046596 8.000637 31 C 8.200849 10.565232 11.211911 10.607805 11.575437 32 H 7.357628 6.845333 5.439171 4.589615 3.644748 33 H 7.422596 7.292282 2.747352 4.936498 4.594797 34 H 3.026723 2.593132 4.475465 2.434420 2.787921 35 H 6.189523 2.682103 4.492988 6.019791 6.367421 36 H 3.735865 5.601361 3.072207 3.328581 4.060265 37 H 2.447283 6.568860 8.109415 5.294505 6.158278 38 H 4.436489 8.158545 9.397661 7.228464 8.158790 39 H 6.782577 9.923968 11.104987 9.500520 10.454097 40 H 7.123270 8.923114 8.888355 9.048144 9.982965 41 H 4.915907 6.878538 6.613227 6.597483 7.520615 42 H 5.280937 6.500692 2.262603 3.352369 3.521167 43 H 4.705717 6.982304 3.837329 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625575 6.152778 0.000000 10 N 15.692321 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201600 14.609854 13 C 3.610147 2.432271 1.452609 4.906809 12.360005 14 C 4.482831 2.875965 2.439846 3.780509 11.382387 15 C 4.939949 3.754934 3.294229 3.592553 10.950865 16 C 5.567012 4.248867 4.218094 4.001601 11.076291 17 C 6.188393 5.228556 5.172241 4.759761 11.240895 18 C 6.480347 5.909405 5.551307 4.993176 11.045298 19 C 5.720221 5.397880 4.773875 4.965369 11.291293 20 C 4.790569 4.292773 3.550332 4.489895 11.404075 21 C 5.789280 4.341410 3.766944 2.407524 9.951614 22 C 7.091382 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255107 7.183476 2.306171 7.770789 24 C 9.307866 7.569488 7.258464 1.376669 6.866863 25 C 10.636323 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040199 9.744168 3.736382 4.832167 27 C 13.047324 11.342772 10.980889 4.875603 3.509407 28 C 13.224817 11.694981 11.193745 5.074081 2.595322 29 C 12.193008 10.809216 10.209114 4.227290 3.511381 30 C 10.866002 9.435927 8.869647 2.843752 4.834318 31 C 14.584247 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348115 14.530752 34 H 5.852564 4.211139 4.460628 4.124713 11.207377 35 H 7.527454 6.992488 6.631740 5.388808 10.715944 36 H 6.043901 4.889516 4.045175 2.564760 9.716892 37 H 10.054821 8.032605 8.076624 3.348709 7.733640 38 H 11.852760 9.950851 9.786011 4.090289 5.633831 39 H 13.956591 12.179330 11.879763 5.838747 3.489605 40 H 12.511718 11.286183 10.589263 4.860619 3.493034 41 H 10.090129 8.811871 8.149829 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960681 12.152917 43 H 4.154911 2.790450 2.084614 5.115215 12.454134 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680089 4.131126 2.687285 1.565048 0.000000 16 C 5.075413 5.052010 3.896611 2.591106 1.482717 17 C 5.831840 5.769951 4.997892 3.828726 2.454722 18 C 6.420110 5.923801 5.313466 4.369764 2.813792 19 C 5.880975 5.002154 4.510772 3.882126 2.425414 20 C 4.915483 3.924096 3.181872 2.683270 1.472572 21 C 5.488510 4.801295 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681129 23 C 8.507603 8.410280 6.087727 4.796096 4.887175 24 C 8.803028 8.386423 6.042509 4.837522 4.723848 25 C 10.203483 9.658061 7.322803 6.191118 5.953961 26 C 11.288791 10.873968 8.488800 7.335698 7.193064 27 C 12.581051 12.067129 9.696146 8.585982 8.361286 28 C 12.892437 12.178959 9.888080 8.853127 8.484810 29 C 11.961976 11.113203 8.913055 7.937716 7.470609 30 C 10.597495 9.809875 7.586685 6.568782 6.139923 31 C 14.289508 13.516054 11.248590 10.248157 9.840706 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062495 4.430560 34 H 5.123578 5.452554 4.160395 2.760437 2.221624 35 H 7.487829 6.976951 6.342146 5.359614 3.797978 36 H 5.964518 4.904574 2.758844 2.181698 2.211476 37 H 9.279816 9.333727 7.032225 5.737960 5.863564 38 H 11.218086 10.984316 8.576775 7.390343 7.387653 39 H 13.432850 13.002705 10.603225 9.479046 9.310657 40 H 12.389244 11.395559 9.305751 8.417704 7.852797 41 H 9.921520 9.004414 6.888204 5.944427 5.410484 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901874 3.177167 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725787 4.038868 3.620604 2.644911 22 C 3.104060 4.127103 4.621810 4.560529 3.864022 23 C 4.749556 5.578026 6.285458 6.595027 6.128450 24 C 4.827623 5.531194 5.927167 6.117630 5.736735 25 C 6.067544 6.585333 6.785148 7.002182 6.782388 26 C 7.181476 7.699332 8.009338 8.322450 8.108990 27 C 8.371922 8.778162 8.951712 9.268427 9.156056 28 C 8.607280 8.896237 8.841062 9.080270 9.073094 29 C 7.711398 7.960728 7.756696 7.893840 7.915861 30 C 6.402110 6.755992 6.652862 6.765514 6.684016 31 C 9.965118 10.178162 10.037192 10.281041 10.346888 32 H 5.610224 6.297496 7.014749 6.626646 5.763088 33 H 5.521724 6.145549 6.050682 4.955832 3.930071 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378063 4.351433 3.677935 2.713042 37 H 5.576286 6.349189 7.144596 7.560271 7.137609 38 H 7.277478 7.885973 8.378679 8.743470 8.450264 39 H 9.256152 9.672117 9.917082 10.284022 10.163958 40 H 8.173673 8.321141 7.930496 7.993044 8.107851 41 H 5.810679 6.126941 5.869570 5.857329 5.793985 42 H 4.299661 5.241498 5.259016 4.250279 2.948862 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050942 9.467980 10.897946 33 H 5.015764 6.466241 8.799935 8.613842 9.790041 34 H 2.970567 3.095088 4.331100 4.712688 6.045200 35 H 4.853008 5.237632 6.648643 6.199336 6.863548 36 H 1.085218 2.126521 4.476676 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216832 7.364727 43 H 3.071434 4.103662 6.084768 6.131387 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370420 33 H 11.060652 12.184831 12.180481 11.044727 9.796939 34 H 7.015334 8.278859 8.687528 7.934724 6.606619 35 H 8.041272 8.861555 8.658084 7.583711 6.612716 36 H 6.244974 7.312055 7.310665 6.236732 4.949914 37 H 2.926046 4.256371 5.285693 5.303285 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769078 8.696819 7.431329 43 H 8.483098 9.704568 9.980982 9.093745 7.780762 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076729 5.522970 6.069697 0.000000 35 H 9.764705 8.052956 7.048911 4.189957 0.000000 36 H 8.628130 6.888609 4.887034 3.979840 5.095561 37 H 6.626176 9.743990 9.777934 5.031110 7.448045 38 H 4.584320 11.783610 11.265972 6.951127 8.482777 39 H 2.673876 14.058048 13.157530 9.082808 9.814567 40 H 2.675496 13.214895 11.231998 8.519252 7.681314 41 H 4.599063 10.739686 8.923927 6.167839 5.861529 42 H 11.075951 5.193386 2.573587 4.777062 6.232662 43 H 11.342320 4.808169 3.534773 4.762617 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566185 6.320940 4.954723 4.299459 0.000000 41 H 4.166710 4.772107 4.293532 4.954555 2.478841 42 H 2.497738 7.499050 8.825652 10.684822 8.972528 43 H 3.210383 6.966712 8.492543 10.558848 9.547263 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909071106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568119312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000035 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3273 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000000307 0.000000172 2 9 -0.000000168 -0.000001788 0.000000077 3 9 -0.000001034 0.000000809 -0.000000020 4 8 0.000000960 0.000000449 -0.000000057 5 1 0.000001032 0.000000493 0.000000088 6 7 -0.000000010 0.000001528 -0.000000066 7 7 0.000000805 0.000001033 0.000000073 8 7 0.000000365 0.000001296 -0.000000130 9 7 -0.000000115 0.000000078 -0.000000129 10 7 -0.000000887 -0.000001094 -0.000000095 11 6 0.000000464 0.000001087 0.000000067 12 6 -0.000000224 0.000001547 0.000000095 13 6 0.000000291 0.000001392 -0.000000085 14 6 0.000000312 0.000000433 0.000000073 15 6 -0.000000135 0.000000246 0.000000075 16 6 0.000000001 -0.000000704 0.000000094 17 6 -0.000000706 -0.000001003 -0.000000179 18 6 -0.000001056 -0.000001057 -0.000000102 19 6 -0.000001297 -0.000000459 -0.000000119 20 6 -0.000001206 0.000000360 -0.000000100 21 6 0.000000108 0.000000467 -0.000000026 22 6 0.000000371 0.000000100 0.000000072 23 6 0.000001182 -0.000000565 0.000000077 24 6 0.000000472 -0.000000389 -0.000000006 25 6 0.000000211 -0.000000496 0.000000040 26 6 0.000000599 -0.000000745 0.000000063 27 6 0.000000312 -0.000000850 0.000000049 28 6 -0.000000352 -0.000000891 -0.000000100 29 6 -0.000000808 -0.000000566 0.000000018 30 6 -0.000000465 -0.000000470 -0.000000008 31 6 -0.000000643 -0.000000969 0.000000062 32 1 0.000000929 0.000000878 0.000000015 33 1 -0.000000672 0.000001831 -0.000000069 34 1 0.000000511 -0.000000831 0.000000094 35 1 -0.000001551 -0.000001412 -0.000000097 36 1 -0.000000365 0.000000823 -0.000000017 37 1 0.000001537 -0.000000821 0.000000122 38 1 0.000001172 -0.000000858 0.000000080 39 1 0.000000660 -0.000001092 0.000000048 40 1 -0.000001324 -0.000000501 -0.000000062 41 1 -0.000000795 -0.000000225 -0.000000053 42 1 -0.000000324 0.000001556 -0.000000042 43 1 0.000000594 0.000001688 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000094 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 69 71 112 DE= -4.32D-11 DEPred=-4.23D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00298 0.00445 0.00927 0.01048 Eigenvalues --- 0.01233 0.01422 0.01558 0.01716 0.01823 Eigenvalues --- 0.01890 0.01933 0.01965 0.02053 0.02102 Eigenvalues --- 0.02120 0.02154 0.02162 0.02199 0.02206 Eigenvalues --- 0.02213 0.02232 0.02268 0.02317 0.02355 Eigenvalues --- 0.02486 0.02528 0.02596 0.02642 0.02981 Eigenvalues --- 0.03402 0.03833 0.04931 0.05196 0.05523 Eigenvalues --- 0.05789 0.05970 0.06325 0.06915 0.07234 Eigenvalues --- 0.08029 0.08497 0.09232 0.10458 0.11912 Eigenvalues --- 0.12836 0.14837 0.15803 0.15856 0.15971 Eigenvalues --- 0.15998 0.16007 0.16016 0.16064 0.16214 Eigenvalues --- 0.16500 0.17488 0.18796 0.20398 0.21058 Eigenvalues --- 0.22018 0.22550 0.22885 0.23110 0.23842 Eigenvalues --- 0.23958 0.24350 0.24745 0.24922 0.25004 Eigenvalues --- 0.25086 0.25483 0.25971 0.27028 0.27945 Eigenvalues --- 0.28911 0.30172 0.30617 0.30994 0.32936 Eigenvalues --- 0.33295 0.34022 0.34316 0.34932 0.34991 Eigenvalues --- 0.35201 0.35269 0.35306 0.35395 0.35418 Eigenvalues --- 0.35462 0.35587 0.35643 0.35804 0.35904 Eigenvalues --- 0.36077 0.36689 0.37012 0.39993 0.42102 Eigenvalues --- 0.42438 0.42591 0.43885 0.45871 0.46434 Eigenvalues --- 0.46648 0.47487 0.48195 0.48680 0.50228 Eigenvalues --- 0.50537 0.51748 0.52444 0.52783 0.53733 Eigenvalues --- 0.54640 0.56563 0.57856 0.58267 0.61631 Eigenvalues --- 0.64150 0.68108 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.78303971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53385 0.46615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 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0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 0.00000 0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.823845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678185 5.265777 7.283571 2 9 0 -1.111003 8.030009 3.892762 3 9 0 3.897606 9.709773 3.962330 4 8 0 3.114815 5.645534 4.846765 5 1 0 3.305220 5.419891 3.914584 6 7 0 5.271670 7.433094 0.934575 7 7 0 4.407516 6.016291 2.458070 8 7 0 4.979569 7.079151 3.073175 9 7 0 2.051283 7.512390 8.467072 10 7 0 -0.486790 9.388465 15.400579 11 6 0 4.606349 6.279141 1.178534 12 6 0 5.483524 7.910208 2.148494 13 6 0 4.950067 7.183746 4.521713 14 6 0 3.545547 6.938743 5.042112 15 6 0 2.435121 8.036280 4.933716 16 6 0 1.072695 7.564836 4.587330 17 6 0 0.123256 8.443643 4.216084 18 6 0 0.363715 9.863865 4.398330 19 6 0 1.651398 10.255472 4.347534 20 6 0 2.672420 9.404201 4.442851 21 6 0 3.087082 7.561457 6.294312 22 6 0 2.307761 6.889514 7.353872 23 6 0 1.028145 5.482496 8.855845 24 6 0 1.325796 6.727924 9.335115 25 6 0 0.937908 7.282065 10.646779 26 6 0 0.400864 6.469992 11.652990 27 6 0 0.030710 7.006955 12.875397 28 6 0 0.199835 8.375819 13.111738 29 6 0 0.742287 9.196085 12.116960 30 6 0 1.107084 8.648736 10.896914 31 6 0 -0.179935 8.936381 14.377793 32 1 0 4.258716 5.613548 0.402102 33 1 0 5.981520 8.834241 2.400720 34 1 0 0.846885 6.508625 4.651965 35 1 0 -0.458156 10.489153 4.741328 36 1 0 3.722800 8.338668 6.706021 37 1 0 0.461506 4.693809 9.328501 38 1 0 0.278819 5.404572 11.491297 39 1 0 -0.383038 6.371470 13.650058 40 1 0 0.873946 10.256042 12.302678 41 1 0 1.528060 9.277146 10.121267 42 1 0 5.324969 8.165689 4.797662 43 1 0 5.599273 6.415101 4.949507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188269 0.000000 3 F 5.975414 5.283239 0.000000 4 O 2.854145 4.945036 4.232378 0.000000 5 H 3.744471 5.129933 4.330852 0.977819 0.000000 6 N 7.610529 7.060148 4.029717 4.811717 4.098825 7 N 5.594459 6.047103 4.020524 2.741240 1.921505 8 N 5.649327 6.218595 2.980170 2.945877 2.502910 9 N 2.566544 5.585006 5.341357 4.209855 5.164887 10 N 9.357857 11.604521 12.253967 11.762827 12.730161 11 C 6.846351 6.566634 4.474491 4.010243 3.149161 12 C 6.916837 6.822361 3.007253 4.245021 3.750435 13 C 4.691661 6.152098 2.793098 2.416590 2.487029 14 C 3.363034 4.918875 2.994742 1.376983 1.906826 15 C 3.710857 3.695757 2.425496 2.487008 2.939590 16 C 3.594719 2.338236 3.601597 2.814477 3.168208 17 C 4.682533 1.341278 3.989134 4.144466 4.399872 18 C 5.585236 2.406953 3.564018 5.056082 5.351202 19 C 5.789481 3.576362 2.343421 4.862340 5.128880 20 C 5.117103 4.062671 1.351057 3.806105 4.068688 21 C 2.869455 4.859106 3.272667 2.401442 3.208893 22 C 1.742937 4.996795 4.688712 2.912801 3.870841 23 C 1.715099 5.974778 7.074614 4.522554 5.441052 24 C 2.543793 6.103492 6.661264 4.951509 5.917028 25 C 3.990563 7.097478 7.702950 6.407599 7.375249 26 C 4.708875 8.058569 9.048184 7.373599 8.331922 27 C 6.083945 9.112512 10.084685 8.707704 9.671471 28 C 6.769447 9.318122 9.958143 9.179398 10.147343 29 C 6.299593 8.510691 8.758875 8.431550 9.386545 30 C 4.982652 7.372983 7.549918 7.046596 8.000636 31 C 8.200849 10.565239 11.211884 10.607806 11.575437 32 H 7.357629 6.845281 5.439180 4.589614 3.644748 33 H 7.422591 7.292247 2.747340 4.936495 4.594796 34 H 3.026728 2.593130 4.475471 2.434415 2.787917 35 H 6.189556 2.682100 4.492987 6.019791 6.367410 36 H 3.735863 5.601370 3.072186 3.328581 4.060265 37 H 2.447283 6.568887 8.109406 5.294506 6.158279 38 H 4.436490 8.158570 9.397644 7.228468 8.158794 39 H 6.782577 9.923987 11.104965 9.500523 10.454100 40 H 7.123270 8.923112 8.888325 9.048144 9.982963 41 H 4.915907 6.878538 6.613200 6.597482 7.520613 42 H 5.280934 6.500691 2.262595 3.352368 3.521167 43 H 4.705713 6.982295 3.837323 2.602945 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192417 6.625576 6.152779 0.000000 10 N 15.692311 14.241992 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821256 15.423181 12 C 1.321408 2.200126 1.341515 7.201595 14.609848 13 C 3.610147 2.432270 1.452609 4.906813 12.360013 14 C 4.482827 2.875966 2.439845 3.780510 11.382387 15 C 4.939936 3.754932 3.294226 3.592548 10.950854 16 C 5.566989 4.248855 4.218083 4.001598 11.076280 17 C 6.188350 5.228530 5.172220 4.759771 11.240898 18 C 6.480298 5.909379 5.551286 4.993194 11.045310 19 C 5.720182 5.397863 4.773859 4.965380 11.291295 20 C 4.790550 4.292767 3.550325 4.489890 11.404063 21 C 5.789273 4.341410 3.766942 2.407524 9.951614 22 C 7.091376 5.398181 5.049642 1.301142 8.877149 23 C 9.195589 7.255109 7.183476 2.306171 7.770789 24 C 9.307860 7.569489 7.258465 1.376669 6.866863 25 C 10.636316 8.983057 8.586948 2.458409 5.391225 26 C 11.812567 10.040202 9.744170 3.736382 4.832167 27 C 13.047317 11.342775 10.980891 4.875603 3.509407 28 C 13.224808 11.694982 11.193747 5.074080 2.595322 29 C 12.192997 10.809216 10.209114 4.227290 3.511381 30 C 10.865991 9.435926 8.869647 2.843752 4.834318 31 C 14.584238 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177891 33 H 2.148646 3.228254 2.129892 7.348107 14.530745 34 H 5.852551 4.211135 4.460623 4.124702 11.207359 35 H 7.527401 6.992462 6.631719 5.388837 10.715968 36 H 6.043894 4.889515 4.045173 2.564762 9.716896 37 H 10.054818 8.032607 8.076624 3.348709 7.733640 38 H 11.852757 9.950855 9.786013 4.090289 5.633831 39 H 13.956586 12.179333 11.879766 5.838747 3.489605 40 H 12.511705 11.286182 10.589263 4.860619 3.493034 41 H 10.090117 8.811869 8.149828 2.474770 5.651827 42 H 3.932299 3.306860 2.067298 4.960685 12.152925 43 H 4.154914 2.790446 2.084614 5.115227 12.454155 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615594 1.517734 0.000000 15 C 4.680081 4.131115 2.687287 1.565050 0.000000 16 C 5.075393 5.051991 3.896608 2.591103 1.482716 17 C 5.831800 5.769917 4.997885 3.828723 2.454722 18 C 6.420068 5.923763 5.313463 4.369765 2.813793 19 C 5.880944 5.002122 4.510771 3.882129 2.425417 20 C 4.915470 3.924079 3.181873 2.683271 1.472571 21 C 5.488505 4.801288 2.599132 1.471723 1.581687 22 C 6.617466 6.182495 3.884518 2.622742 2.681128 23 C 8.507602 8.410276 6.087727 4.796095 4.887176 24 C 8.803025 8.386419 6.042512 4.837522 4.723845 25 C 10.203478 9.658056 7.322808 6.191119 5.953955 26 C 11.288789 10.873964 8.488805 7.335699 7.193060 27 C 12.581048 12.067124 9.696152 8.585982 8.361280 28 C 12.892431 12.178953 9.888088 8.853127 8.484801 29 C 11.961969 11.113196 8.913063 7.937716 7.470598 30 C 10.597488 9.809868 7.586693 6.568782 6.139912 31 C 14.289502 13.516048 11.248598 10.248157 9.840696 32 H 1.080144 3.134436 4.462588 4.877955 5.452582 33 H 3.148550 1.079562 2.878652 4.062490 4.430548 34 H 5.123568 5.452542 4.160392 2.760434 2.221623 35 H 7.487784 6.976912 6.342147 5.359619 3.797980 36 H 5.964513 4.904567 2.758846 2.181697 2.211475 37 H 9.279815 9.333724 7.032225 5.737960 5.863566 38 H 11.218086 10.984313 8.576778 7.390344 7.387652 39 H 13.432849 13.002702 10.603230 9.479047 9.310652 40 H 12.389235 11.395551 9.305760 8.417704 7.852784 41 H 9.921510 9.004406 6.888212 5.944426 5.410471 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901873 3.177171 1.093293 2.121453 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640371 3.725795 4.038882 3.620615 2.644912 22 C 3.104062 4.127117 4.621830 4.560543 3.864022 23 C 4.749563 5.578046 6.285484 6.595044 6.128451 24 C 4.827623 5.531209 5.927189 6.117644 5.736732 25 C 6.067541 6.585344 6.785168 7.002192 6.782382 26 C 7.181476 7.699347 8.009361 8.322462 8.108986 27 C 8.371918 8.778174 8.951732 9.268437 9.156049 28 C 8.607271 8.896243 8.841076 9.080276 9.073084 29 C 7.711386 7.960730 7.756707 7.893843 7.915849 30 C 6.402099 6.755996 6.652874 6.765520 6.684006 31 C 9.965109 10.178166 10.037205 10.281044 10.346876 32 H 5.610204 6.297453 7.014703 6.626613 5.763075 33 H 5.521704 6.145516 6.050645 4.955799 3.930051 34 H 1.082012 2.111381 3.399327 3.844319 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480047 4.378073 4.351450 3.677948 2.713041 37 H 5.576294 6.349211 7.144623 7.560289 7.137612 38 H 7.277482 7.885993 8.378705 8.743486 8.450263 39 H 9.256151 9.672131 9.917104 10.284034 10.163953 40 H 8.173658 8.321137 7.930502 7.993043 8.107836 41 H 5.810665 6.126940 5.869579 5.857331 5.793972 42 H 4.299662 5.241498 5.259021 4.250286 2.948867 43 H 4.684332 5.885546 6.293555 5.540446 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315475 7.332218 9.050941 9.467976 10.897941 33 H 5.015756 6.466234 8.799929 8.613836 9.790034 34 H 2.970563 3.095083 4.331097 4.712679 6.045187 35 H 4.853028 5.237660 6.648680 6.199371 6.863581 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031200 2.675347 2.145878 42 H 2.759202 4.155283 6.490845 6.216835 7.364731 43 H 3.071439 4.103668 6.084771 6.131396 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243893 13.624959 12.745107 11.370411 33 H 11.060646 12.184825 12.180474 11.044719 9.796931 34 H 7.015325 8.278847 8.687512 7.934705 6.606601 35 H 8.041308 8.861589 8.658111 7.583735 6.612741 36 H 6.244975 7.312057 7.310669 6.236736 4.949919 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727366 9.769085 8.696828 7.431337 43 H 8.483110 9.704582 9.981001 9.093765 7.780780 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076711 5.522960 6.069684 0.000000 35 H 9.764730 8.052905 7.048873 4.189955 0.000000 36 H 8.628133 6.888605 4.887026 3.979836 5.095586 37 H 6.626176 9.743989 9.777929 5.031110 7.448083 38 H 4.584320 11.783611 11.265967 6.951122 8.482816 39 H 2.673876 14.058047 13.157524 9.082798 9.814603 40 H 2.675495 13.214882 11.231990 8.519230 7.681331 41 H 4.599063 10.739674 8.923918 6.167818 5.861549 42 H 11.075958 5.193387 2.573587 4.777062 6.232671 43 H 11.342340 4.808167 3.534779 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585499 2.283910 0.000000 39 H 8.303459 4.712076 2.456257 0.000000 40 H 6.566190 6.320939 4.954723 4.299458 0.000000 41 H 4.166717 4.772106 4.293532 4.954555 2.478841 42 H 2.497739 7.499049 8.825653 10.684825 8.972538 43 H 3.210390 6.966713 8.492551 10.558861 9.547286 41 42 43 41 H 0.000000 42 H 6.632694 0.000000 43 H 7.177268 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2912879195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2571927272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000011 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1800 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2246 2155. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001192 -0.000000148 0.000000066 2 9 -0.000000299 -0.000001759 0.000000034 3 9 -0.000001219 0.000000799 -0.000000167 4 8 0.000001009 0.000000429 0.000000177 5 1 0.000001099 0.000000499 -0.000000034 6 7 0.000000139 0.000001307 0.000000106 7 7 0.000000657 0.000000987 -0.000000059 8 7 0.000000138 0.000001351 0.000000035 9 7 0.000000150 -0.000000054 -0.000000090 10 7 -0.000000836 -0.000001145 -0.000000086 11 6 0.000000696 0.000001110 0.000000022 12 6 -0.000000176 0.000001627 -0.000000207 13 6 0.000000132 0.000001357 0.000000091 14 6 0.000000199 0.000000696 0.000000034 15 6 -0.000000168 0.000000061 0.000000011 16 6 -0.000000048 -0.000000563 -0.000000106 17 6 -0.000000361 -0.000001305 0.000000047 18 6 -0.000001240 -0.000000860 0.000000033 19 6 -0.000001429 -0.000000373 -0.000000010 20 6 -0.000000834 0.000000114 -0.000000145 21 6 -0.000000007 0.000000477 0.000000023 22 6 0.000000417 0.000000135 -0.000000017 23 6 0.000001043 -0.000000551 0.000000075 24 6 0.000000459 -0.000000379 0.000000069 25 6 0.000000175 -0.000000533 0.000000033 26 6 0.000000589 -0.000000743 0.000000046 27 6 0.000000333 -0.000000971 -0.000000010 28 6 -0.000000329 -0.000000835 -0.000000055 29 6 -0.000000722 -0.000000574 -0.000000085 30 6 -0.000000511 -0.000000407 -0.000000014 31 6 -0.000000644 -0.000000917 0.000000135 32 1 0.000000990 0.000000866 0.000000054 33 1 -0.000000663 0.000001832 -0.000000064 34 1 0.000000547 -0.000000742 0.000000002 35 1 -0.000001513 -0.000001414 -0.000000008 36 1 -0.000000422 0.000000779 -0.000000037 37 1 0.000001482 -0.000000815 0.000000122 38 1 0.000001137 -0.000000846 0.000000066 39 1 0.000000655 -0.000001109 0.000000067 40 1 -0.000001292 -0.000000486 -0.000000044 41 1 -0.000000814 -0.000000225 -0.000000038 42 1 -0.000000318 0.000001596 -0.000000050 43 1 0.000000607 0.000001732 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000087 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 71 113 DE= 4.41D-11 DEPred=-2.82D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00253 0.00388 0.00920 0.01058 Eigenvalues --- 0.01290 0.01358 0.01560 0.01719 0.01821 Eigenvalues --- 0.01888 0.01929 0.01965 0.02056 0.02102 Eigenvalues --- 0.02134 0.02156 0.02165 0.02201 0.02206 Eigenvalues --- 0.02216 0.02233 0.02269 0.02321 0.02384 Eigenvalues --- 0.02492 0.02529 0.02583 0.02645 0.02989 Eigenvalues --- 0.03337 0.03752 0.04803 0.05144 0.05483 Eigenvalues --- 0.05648 0.05836 0.06315 0.06942 0.07150 Eigenvalues --- 0.08067 0.08459 0.09252 0.10362 0.12001 Eigenvalues --- 0.13167 0.15143 0.15804 0.15870 0.15954 Eigenvalues --- 0.15999 0.16007 0.16017 0.16063 0.16201 Eigenvalues --- 0.16563 0.17564 0.18598 0.20889 0.21261 Eigenvalues --- 0.22015 0.22528 0.22892 0.23351 0.23884 Eigenvalues --- 0.23968 0.24489 0.24783 0.24926 0.24982 Eigenvalues --- 0.25189 0.25519 0.25968 0.26952 0.28138 Eigenvalues --- 0.29789 0.30054 0.30920 0.31506 0.32983 Eigenvalues --- 0.33210 0.33962 0.34365 0.34902 0.34985 Eigenvalues --- 0.35160 0.35264 0.35315 0.35396 0.35415 Eigenvalues --- 0.35462 0.35599 0.35659 0.35808 0.35912 Eigenvalues --- 0.36086 0.36638 0.36995 0.40503 0.42264 Eigenvalues --- 0.42558 0.43418 0.44752 0.45875 0.46543 Eigenvalues --- 0.46653 0.47643 0.48247 0.49412 0.50039 Eigenvalues --- 0.50600 0.51696 0.52488 0.52810 0.54201 Eigenvalues --- 0.54570 0.56554 0.58033 0.58352 0.61641 Eigenvalues --- 0.64154 0.68118 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.43985151D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58005 0.41995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 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0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.463426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678218 5.265767 7.283577 2 9 0 -1.111023 8.030006 3.892837 3 9 0 3.897581 9.709768 3.962285 4 8 0 3.114826 5.645531 4.846761 5 1 0 3.305222 5.419892 3.914578 6 7 0 5.271684 7.433087 0.934562 7 7 0 4.407507 6.016299 2.458059 8 7 0 4.979569 7.079156 3.073163 9 7 0 2.051292 7.512389 8.467068 10 7 0 -0.486826 9.388480 15.400555 11 6 0 4.606350 6.279143 1.178523 12 6 0 5.483537 7.910204 2.148480 13 6 0 4.950069 7.183754 4.521701 14 6 0 3.545553 6.938743 5.042105 15 6 0 2.435124 8.036274 4.933717 16 6 0 1.072692 7.564830 4.587351 17 6 0 0.123243 8.443638 4.216135 18 6 0 0.363704 9.863861 4.398389 19 6 0 1.651385 10.255466 4.347565 20 6 0 2.672411 9.404196 4.442848 21 6 0 3.087095 7.561455 6.294310 22 6 0 2.307779 6.889510 7.353872 23 6 0 1.028172 5.482488 8.855848 24 6 0 1.325809 6.727921 9.335113 25 6 0 0.937911 7.282065 10.646772 26 6 0 0.400833 6.470000 11.652972 27 6 0 0.030670 7.006968 12.875374 28 6 0 0.199819 8.375827 13.111723 29 6 0 0.742306 9.196085 12.116957 30 6 0 1.107112 8.648732 10.896915 31 6 0 -0.179962 8.936393 14.377773 32 1 0 4.258713 5.613550 0.402092 33 1 0 5.981542 8.834232 2.400706 34 1 0 0.846886 6.508617 4.651980 35 1 0 -0.458159 10.489143 4.741415 36 1 0 3.722813 8.338667 6.706016 37 1 0 0.461540 4.693797 9.328507 38 1 0 0.278766 5.404584 11.491273 39 1 0 -0.383106 6.371489 13.650026 40 1 0 0.873985 10.256038 12.302680 41 1 0 1.528114 9.277136 10.121277 42 1 0 5.324963 8.165701 4.797645 43 1 0 5.599282 6.415116 4.949495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975424 5.283231 0.000000 4 O 2.854144 4.945047 4.232378 0.000000 5 H 3.744470 5.129950 4.330842 0.977818 0.000000 6 N 7.610536 7.060216 4.029707 4.811724 4.098831 7 N 5.594456 6.047130 4.020502 2.741239 1.921505 8 N 5.649326 6.218624 2.980160 2.945878 2.502913 9 N 2.566544 5.584958 5.341379 4.209856 5.164886 10 N 9.357858 11.604423 12.253989 11.762828 12.730160 11 C 6.846354 6.566687 4.474469 4.010246 3.149165 12 C 6.916843 6.822415 3.007254 4.245027 3.750441 13 C 4.691657 6.152109 2.793102 2.416591 2.487032 14 C 3.363032 4.918879 2.994747 1.376983 1.906825 15 C 3.710858 3.695759 2.425497 2.487008 2.939587 16 C 3.594717 2.338236 3.601592 2.814482 3.168212 17 C 4.682523 1.341278 3.989129 4.144474 4.399883 18 C 5.585224 2.406954 3.564017 5.056086 5.351210 19 C 5.789472 3.576360 2.343421 4.862340 5.128881 20 C 5.117105 4.062670 1.351057 3.806106 4.068685 21 C 2.869454 4.859095 3.272686 2.401444 3.208893 22 C 1.742937 4.996769 4.688729 2.912802 3.870841 23 C 1.715099 5.974738 7.074628 4.522553 5.441050 24 C 2.543793 6.103437 6.661283 4.951510 5.917027 25 C 3.990563 7.097407 7.702970 6.407600 7.375248 26 C 4.708875 8.058475 9.048204 7.373603 8.331923 27 C 6.083945 9.112412 10.084705 8.707707 9.671472 28 C 6.769448 9.318034 9.958165 9.179400 10.147342 29 C 6.299594 8.510624 8.758898 8.431550 9.386543 30 C 4.982653 7.372927 7.549941 7.046595 8.000633 31 C 8.200850 10.565145 11.211906 10.607808 11.575437 32 H 7.357632 6.845336 5.439154 4.589616 3.644750 33 H 7.422599 7.292305 2.747360 4.936503 4.594803 34 H 3.026730 2.593132 4.475464 2.434421 2.787920 35 H 6.189536 2.682102 4.492988 6.019792 6.367417 36 H 3.735862 5.601359 3.072217 3.328582 4.060266 37 H 2.447283 6.568847 8.109419 5.294504 6.158277 38 H 4.436490 8.158468 9.397664 7.228474 8.158798 39 H 6.782577 9.923875 11.104986 9.500528 10.454102 40 H 7.123271 8.923057 8.888348 9.048142 9.982959 41 H 4.915908 6.878506 6.613223 6.597479 7.520609 42 H 5.280931 6.500693 2.262606 3.352369 3.521169 43 H 4.705708 6.982305 3.837330 2.602948 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625574 6.152781 0.000000 10 N 15.692321 14.241990 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423184 12 C 1.321408 2.200126 1.341515 7.201605 14.609860 13 C 3.610147 2.432271 1.452609 4.906815 12.360021 14 C 4.482835 2.875963 2.439847 3.780510 11.382389 15 C 4.939953 3.754927 3.294227 3.592542 10.950843 16 C 5.567024 4.248862 4.218096 4.001577 11.076243 17 C 6.188407 5.228549 5.172243 4.759730 11.240825 18 C 6.480356 5.909395 5.551307 4.993148 11.045227 19 C 5.720225 5.397868 4.773871 4.965351 11.291244 20 C 4.790570 4.292761 3.550327 4.489885 11.404050 21 C 5.789283 4.341407 3.766943 2.407525 9.951615 22 C 7.091385 5.398179 5.049643 1.301142 8.877149 23 C 9.195597 7.255106 7.183477 2.306171 7.770790 24 C 9.307869 7.569487 7.258467 1.376669 6.866863 25 C 10.636325 8.983055 8.586951 2.458409 5.391225 26 C 11.812579 10.040204 9.744179 3.736385 4.832167 27 C 13.047329 11.342777 10.980900 4.875605 3.509407 28 C 13.224818 11.694980 11.193751 5.074081 2.595322 29 C 12.193005 10.809211 10.209113 4.227288 3.511381 30 C 10.865999 9.435921 8.869645 2.843749 4.834318 31 C 14.584247 13.101580 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177890 33 H 2.148647 3.228253 2.129892 7.348121 14.530762 34 H 5.852578 4.211138 4.460633 4.124688 11.207330 35 H 7.527463 6.992479 6.631739 5.388776 10.715855 36 H 6.043902 4.889513 4.045173 2.564766 9.716901 37 H 10.054825 8.032604 8.076624 3.348709 7.733642 38 H 11.852772 9.950862 9.786027 4.090295 5.633830 39 H 13.956599 12.179337 11.879778 5.838750 3.489605 40 H 12.511711 11.286174 10.589258 4.860615 3.493035 41 H 10.090122 8.811859 8.149820 2.474763 5.651828 42 H 3.932298 3.306859 2.067297 4.960686 12.152933 43 H 4.154909 2.790454 2.084614 5.115229 12.454167 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615603 1.517735 0.000000 15 C 4.680087 4.131132 2.687284 1.565048 0.000000 16 C 5.075415 5.052022 3.896612 2.591105 1.482718 17 C 5.831842 5.769965 4.997892 3.828726 2.454723 18 C 6.420108 5.923812 5.313466 4.369764 2.813792 19 C 5.880968 5.002161 4.510771 3.882127 2.425414 20 C 4.915475 3.924101 3.181871 2.683271 1.472572 21 C 5.488509 4.801298 2.599129 1.471724 1.581687 22 C 6.617470 6.182504 3.884517 2.622742 2.681126 23 C 8.507604 8.410283 6.087727 4.796094 4.887173 24 C 8.803028 8.386428 6.042514 4.837522 4.723839 25 C 10.203482 9.658066 7.322812 6.191120 5.953947 26 C 11.288794 10.873979 8.488818 7.335703 7.193049 27 C 12.581053 12.067139 9.696165 8.585987 8.361268 28 C 12.892434 12.178964 9.888094 8.853128 8.484791 29 C 11.961969 11.113203 8.913061 7.937714 7.470591 30 C 10.597489 9.809874 7.586688 6.568779 6.139907 31 C 14.289505 13.516060 11.248605 10.248159 9.840685 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062500 4.430571 34 H 5.123585 5.452567 4.160396 2.760436 2.221624 35 H 7.487827 6.976961 6.342145 5.359614 3.797978 36 H 5.964516 4.904576 2.758843 2.181699 2.211477 37 H 9.279817 9.333730 7.032224 5.737958 5.863563 38 H 11.218095 10.984332 8.576798 7.390353 7.387640 39 H 13.432855 13.002719 10.603248 9.479053 9.310638 40 H 12.389234 11.395555 9.305753 8.417700 7.852778 41 H 9.921509 9.004408 6.888198 5.944420 5.410470 42 H 4.144098 2.666177 1.086697 2.175199 2.895934 43 H 3.901875 3.177163 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725785 4.038867 3.620604 2.644914 22 C 3.104051 4.127094 4.621804 4.560526 3.864022 23 C 4.749547 5.578015 6.285451 6.595024 6.128449 24 C 4.827600 5.531165 5.927141 6.117615 5.736727 25 C 6.067512 6.585289 6.785107 7.002155 6.782374 26 C 7.181438 7.699276 8.009285 8.322416 8.108974 27 C 8.371878 8.778099 8.951649 9.268387 9.156036 28 C 8.607238 8.896176 8.841001 9.080229 9.073073 29 C 7.711362 7.960678 7.756645 7.893805 7.915842 30 C 6.402080 6.755952 6.652821 6.765487 6.684001 31 C 9.965073 10.178095 10.037125 10.280995 10.346864 32 H 5.610224 6.297495 7.014743 6.626636 5.763078 33 H 5.521739 6.145568 6.050700 4.955847 3.930083 34 H 1.082012 2.111381 3.399328 3.844316 3.429381 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378063 4.351433 3.677938 2.713047 37 H 5.576280 6.349181 7.144592 7.560270 7.137610 38 H 7.277439 7.885917 8.378626 8.743439 8.450251 39 H 9.256106 9.672047 9.917014 10.283979 10.163937 40 H 8.173640 8.321095 7.930448 7.993010 8.107831 41 H 5.810657 6.126914 5.869544 5.857310 5.793972 42 H 4.299661 5.241497 5.259015 4.250278 2.948861 43 H 4.684337 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467978 10.897942 33 H 5.015768 6.466245 8.799939 8.613849 9.790048 34 H 2.970564 3.095077 4.331087 4.712663 6.045167 35 H 4.853006 5.237624 6.648635 6.199306 6.863498 36 H 1.085218 2.126522 4.476676 3.905417 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288659 4.841487 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404963 40 H 6.946881 6.154672 5.889924 4.632301 3.404502 41 H 4.474334 3.737267 4.031204 2.675347 2.145878 42 H 2.759198 4.155281 6.490844 6.216836 7.364735 43 H 3.071434 4.103666 6.084771 6.131400 7.412082 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243894 13.624959 12.745106 11.370410 33 H 11.060666 12.184845 12.180490 11.044730 9.796941 34 H 7.015293 8.278815 8.687486 7.934689 6.606589 35 H 8.041206 8.861478 8.658008 7.583649 6.612667 36 H 6.244985 7.312067 7.310674 6.236735 4.949916 37 H 2.926042 4.256369 5.285695 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609179 9.727379 9.769091 8.696824 7.431331 43 H 8.483130 9.704602 9.981010 9.093762 7.780774 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469398 4.163579 0.000000 34 H 10.076684 5.522975 6.069712 0.000000 35 H 9.764621 8.052951 7.048929 4.189956 0.000000 36 H 8.628139 6.888607 4.887037 3.979837 5.095560 37 H 6.626178 9.743990 9.777937 5.031100 7.448040 38 H 4.584320 11.783615 11.265991 6.951085 8.482711 39 H 2.673876 14.058048 13.157547 9.082759 9.814482 40 H 2.675496 13.214881 11.231997 8.519220 7.681255 41 H 4.599064 10.739673 8.923923 6.167818 5.861498 42 H 11.075965 5.193386 2.573586 4.777062 6.232660 43 H 11.342351 4.808171 3.534766 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585514 2.283897 0.000000 39 H 8.303472 4.712070 2.456256 0.000000 40 H 6.566185 6.320945 4.954723 4.299458 0.000000 41 H 4.166705 4.772113 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825675 10.684845 8.972528 43 H 3.210382 6.966713 8.492581 10.558888 9.547275 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918671054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577719043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000040 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001178 -0.000000094 0.000000053 2 9 -0.000000370 -0.000001835 -0.000000038 3 9 -0.000001216 0.000000729 0.000000002 4 8 0.000000828 0.000000466 0.000000259 5 1 0.000001149 0.000000450 -0.000000141 6 7 -0.000000021 0.000001309 -0.000000024 7 7 0.000000865 0.000001050 0.000000105 8 7 0.000000254 0.000001209 -0.000000105 9 7 0.000000075 -0.000000092 0.000000012 10 7 -0.000000793 -0.000001151 -0.000000105 11 6 0.000000579 0.000001136 -0.000000074 12 6 -0.000000261 0.000001643 0.000000171 13 6 0.000000084 0.000001356 -0.000000016 14 6 0.000000696 0.000000872 -0.000000117 15 6 -0.000000567 -0.000000130 0.000000036 16 6 0.000000019 -0.000000675 -0.000000012 17 6 -0.000000324 -0.000000894 0.000000059 18 6 -0.000001339 -0.000001251 -0.000000088 19 6 -0.000001404 -0.000000324 -0.000000068 20 6 -0.000000594 0.000000347 -0.000000119 21 6 -0.000000089 0.000000371 0.000000152 22 6 0.000000359 0.000000050 -0.000000062 23 6 0.000001059 -0.000000481 0.000000123 24 6 0.000000474 -0.000000338 -0.000000001 25 6 0.000000186 -0.000000513 0.000000067 26 6 0.000000591 -0.000000698 0.000000068 27 6 0.000000412 -0.000000905 -0.000000020 28 6 -0.000000303 -0.000000855 -0.000000088 29 6 -0.000000817 -0.000000635 -0.000000021 30 6 -0.000000505 -0.000000433 -0.000000030 31 6 -0.000000716 -0.000000906 0.000000101 32 1 0.000000975 0.000000886 -0.000000003 33 1 -0.000000673 0.000001844 -0.000000135 34 1 0.000000544 -0.000000755 0.000000062 35 1 -0.000001498 -0.000001347 -0.000000057 36 1 -0.000000336 0.000000848 -0.000000087 37 1 0.000001512 -0.000000858 0.000000106 38 1 0.000001179 -0.000000880 0.000000092 39 1 0.000000703 -0.000001133 0.000000091 40 1 -0.000001332 -0.000000463 -0.000000075 41 1 -0.000000857 -0.000000206 -0.000000060 42 1 -0.000000296 0.000001601 -0.000000049 43 1 0.000000591 0.000001684 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 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 0.000000209 RMS 0.000000046 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 71 114 DE= 1.14D-11 DEPred=-3.46D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00209 0.00266 0.00404 0.00966 0.01048 Eigenvalues --- 0.01301 0.01355 0.01560 0.01718 0.01821 Eigenvalues --- 0.01888 0.01926 0.01966 0.02059 0.02102 Eigenvalues --- 0.02133 0.02155 0.02164 0.02201 0.02206 Eigenvalues --- 0.02216 0.02231 0.02268 0.02326 0.02375 Eigenvalues --- 0.02490 0.02529 0.02590 0.02645 0.02991 Eigenvalues --- 0.03383 0.03712 0.04844 0.05174 0.05460 Eigenvalues --- 0.05710 0.05831 0.06343 0.06937 0.07133 Eigenvalues --- 0.08059 0.08504 0.09241 0.10400 0.11983 Eigenvalues --- 0.13129 0.15087 0.15821 0.15865 0.15959 Eigenvalues --- 0.15999 0.16007 0.16017 0.16063 0.16209 Eigenvalues --- 0.16585 0.17572 0.18617 0.20913 0.21140 Eigenvalues --- 0.22017 0.22521 0.22892 0.23339 0.23866 Eigenvalues --- 0.23954 0.24487 0.24792 0.24932 0.24998 Eigenvalues --- 0.25205 0.25500 0.25966 0.26945 0.28077 Eigenvalues --- 0.29667 0.30120 0.30971 0.31360 0.32988 Eigenvalues --- 0.33257 0.33979 0.34340 0.34915 0.34981 Eigenvalues --- 0.35181 0.35247 0.35313 0.35394 0.35415 Eigenvalues --- 0.35461 0.35598 0.35659 0.35802 0.35893 Eigenvalues --- 0.36084 0.36658 0.36986 0.40358 0.42200 Eigenvalues --- 0.42556 0.43433 0.44481 0.45873 0.46478 Eigenvalues --- 0.46658 0.47633 0.48240 0.49219 0.50123 Eigenvalues --- 0.50579 0.51621 0.52452 0.52821 0.54127 Eigenvalues --- 0.54619 0.56559 0.58022 0.58328 0.61650 Eigenvalues --- 0.64172 0.68121 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.14492823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08900750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 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3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000029 0.000004 NO Predicted change in Energy=-1.387773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678168 5.265786 7.283562 2 9 0 -1.111012 8.030004 3.892766 3 9 0 3.897591 9.709773 3.962309 4 8 0 3.114817 5.645536 4.846765 5 1 0 3.305227 5.419891 3.914586 6 7 0 5.271688 7.433084 0.934579 7 7 0 4.407530 6.016286 2.458077 8 7 0 4.979576 7.079152 3.073179 9 7 0 2.051279 7.512393 8.467070 10 7 0 -0.486771 9.388457 15.400588 11 6 0 4.606371 6.279130 1.178540 12 6 0 5.483532 7.910206 2.148496 13 6 0 4.950066 7.183755 4.521716 14 6 0 3.545545 6.938748 5.042110 15 6 0 2.435116 8.036279 4.933708 16 6 0 1.072690 7.564833 4.587322 17 6 0 0.123247 8.443639 4.216085 18 6 0 0.363704 9.863862 4.398337 19 6 0 1.651386 10.255470 4.347535 20 6 0 2.672411 9.404200 4.442842 21 6 0 3.087074 7.561462 6.294308 22 6 0 2.307752 6.889519 7.353867 23 6 0 1.028131 5.482504 8.855838 24 6 0 1.325789 6.727928 9.335111 25 6 0 0.937907 7.282067 10.646778 26 6 0 0.400856 6.469993 11.652985 27 6 0 0.030708 7.006955 12.875395 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742303 9.196082 12.116967 30 6 0 1.107095 8.648735 10.896919 31 6 0 -0.179921 8.936375 14.377800 32 1 0 4.258745 5.613531 0.402109 33 1 0 5.981524 8.834242 2.400720 34 1 0 0.846884 6.508620 4.651952 35 1 0 -0.458166 10.489146 4.741344 36 1 0 3.722788 8.338677 6.706017 37 1 0 0.461489 4.693817 9.328492 38 1 0 0.278802 5.404575 11.491288 39 1 0 -0.383046 6.371470 13.650054 40 1 0 0.873972 10.256037 12.302690 41 1 0 1.528077 9.277145 10.121275 42 1 0 5.324960 8.165701 4.797661 43 1 0 5.599273 6.415115 4.949517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854146 4.945041 4.232378 0.000000 5 H 3.744472 5.129946 4.330850 0.977819 0.000000 6 N 7.610530 7.060174 4.029716 4.811717 4.098824 7 N 5.594460 6.047124 4.020523 2.741240 1.921504 8 N 5.649329 6.218610 2.980169 2.945877 2.502910 9 N 2.566544 5.585003 5.341369 4.209855 5.164887 10 N 9.357857 11.604527 12.253984 11.762826 12.730162 11 C 6.846352 6.566662 4.474489 4.010243 3.149161 12 C 6.916839 6.822379 3.007252 4.245021 3.750434 13 C 4.691664 6.152104 2.793100 2.416591 2.487030 14 C 3.363035 4.918877 2.994744 1.376983 1.906827 15 C 3.710851 3.695758 2.425497 2.487007 2.939590 16 C 3.594708 2.338236 3.601594 2.814479 3.168213 17 C 4.682515 1.341278 3.989132 4.144469 4.399881 18 C 5.585216 2.406953 3.564018 5.056083 5.351210 19 C 5.789466 3.576361 2.343421 4.862340 5.128885 20 C 5.117097 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859102 3.272675 2.401442 3.208893 22 C 1.742937 4.996787 4.688719 2.912801 3.870842 23 C 1.715099 5.974761 7.074619 4.522555 5.441053 24 C 2.543793 6.103484 6.661274 4.951509 5.917028 25 C 3.990563 7.097475 7.702962 6.407598 7.375250 26 C 4.708875 8.058559 9.048195 7.373598 8.331921 27 C 6.083945 9.112506 10.084697 8.707703 9.671471 28 C 6.769447 9.318125 9.958158 9.179398 10.147343 29 C 6.299593 8.510699 8.758891 8.431550 9.386546 30 C 4.982652 7.372990 7.549933 7.046596 8.000637 31 C 8.200849 10.565243 11.211900 10.607806 11.575438 32 H 7.357629 6.845314 5.439178 4.589614 3.644748 33 H 7.422594 7.292261 2.747342 4.936496 4.594795 34 H 3.026721 2.593131 4.475467 2.434417 2.787919 35 H 6.189530 2.682102 4.492988 6.019790 6.367417 36 H 3.735865 5.601365 3.072198 3.328582 4.060265 37 H 2.447283 6.568868 8.109411 5.294506 6.158280 38 H 4.436490 8.158553 9.397654 7.228466 8.158792 39 H 6.782577 9.923977 11.104978 9.500522 10.454099 40 H 7.123270 8.923127 8.888343 9.048144 9.982965 41 H 4.915907 6.878551 6.613216 6.597483 7.520615 42 H 5.280938 6.500692 2.262599 3.352369 3.521167 43 H 4.705719 6.982301 3.837326 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152778 0.000000 10 N 15.692316 14.241992 13.681332 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201596 14.609849 13 C 3.610147 2.432270 1.452609 4.906810 12.360006 14 C 4.482828 2.875966 2.439846 3.780509 11.382387 15 C 4.939942 3.754936 3.294228 3.592552 10.950863 16 C 5.566999 4.248864 4.218089 4.001603 11.076292 17 C 6.188372 5.228549 5.172232 4.759768 11.240903 18 C 6.480325 5.909398 5.551299 4.993185 11.045309 19 C 5.720203 5.397876 4.773869 4.965375 11.291298 20 C 4.790560 4.292773 3.550329 4.489894 11.404072 21 C 5.789277 4.341411 3.766943 2.407524 9.951614 22 C 7.091378 5.398182 5.049643 1.301142 8.877149 23 C 9.195590 7.255109 7.183477 2.306171 7.770789 24 C 9.307863 7.569489 7.258464 1.376669 6.866863 25 C 10.636319 8.983057 8.586947 2.458409 5.391225 26 C 11.812569 10.040201 9.744169 3.736382 4.832167 27 C 13.047320 11.342774 10.980890 4.875603 3.509407 28 C 13.224812 11.694982 11.193745 5.074081 2.595322 29 C 12.193002 10.809217 10.209113 4.227290 3.511381 30 C 10.865996 9.435928 8.869645 2.843752 4.834318 31 C 14.584242 13.101581 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148646 3.228254 2.129892 7.348109 14.530745 34 H 5.852555 4.211139 4.460625 4.124712 11.207376 35 H 7.527430 6.992481 6.631732 5.388822 10.715961 36 H 6.043897 4.889517 4.045174 2.564760 9.716892 37 H 10.054819 8.032607 8.076625 3.348709 7.733640 38 H 11.852758 9.950854 9.786013 4.090290 5.633831 39 H 13.956588 12.179332 11.879765 5.838747 3.489605 40 H 12.511712 11.286183 10.589261 4.860619 3.493034 41 H 10.090123 8.811870 8.149826 2.474769 5.651827 42 H 3.932299 3.306860 2.067298 4.960681 12.152918 43 H 4.154913 2.790447 2.084614 5.115218 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680086 4.131118 2.687286 1.565049 0.000000 16 C 5.075404 5.051998 3.896610 2.591105 1.482717 17 C 5.831824 5.769933 4.997889 3.828725 2.454722 18 C 6.420094 5.923782 5.313465 4.369765 2.813792 19 C 5.880964 5.002137 4.510771 3.882128 2.425415 20 C 4.915479 3.924086 3.181872 2.683271 1.472572 21 C 5.488508 4.801291 2.599131 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681128 23 C 8.507603 8.410278 6.087728 4.796096 4.887175 24 C 8.803027 8.386420 6.042510 4.837522 4.723848 25 C 10.203481 9.658057 7.322804 6.191118 5.953960 26 C 11.288790 10.873966 8.488802 7.335699 7.193063 27 C 12.581050 12.067125 9.696148 8.585982 8.361284 28 C 12.892435 12.178954 9.888082 8.853126 8.484808 29 C 11.961973 11.113197 8.913056 7.937716 7.470607 30 C 10.597492 9.809869 7.586686 6.568781 6.139921 31 C 14.289506 13.516049 11.248592 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878652 4.062491 4.430551 34 H 5.123573 5.452545 4.160393 2.760435 2.221623 35 H 7.487812 6.976931 6.342146 5.359616 3.797979 36 H 5.964516 4.904570 2.758845 2.181698 2.211475 37 H 9.279816 9.333725 7.032226 5.737960 5.863564 38 H 11.218086 10.984314 8.576778 7.390345 7.387653 39 H 13.432850 13.002703 10.603227 9.479047 9.310656 40 H 12.389241 11.395553 9.305751 8.417703 7.852795 41 H 9.921516 9.004407 6.888203 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901873 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725791 4.038873 3.620608 2.644911 22 C 3.104061 4.127109 4.621817 4.560534 3.864021 23 C 4.749558 5.578032 6.285466 6.595032 6.128449 24 C 4.827625 5.531202 5.927177 6.117636 5.736734 25 C 6.067546 6.585342 6.785159 7.002188 6.782387 26 C 7.181478 7.699339 8.009348 8.322455 8.108988 27 C 8.371923 8.778170 8.951721 9.268432 9.156054 28 C 8.607281 8.896245 8.841073 9.080275 9.073091 29 C 7.711399 7.960737 7.756708 7.893846 7.915859 30 C 6.402112 6.756002 6.652874 6.765521 6.684014 31 C 9.965120 10.178170 10.037203 10.281046 10.346885 32 H 5.610217 6.297481 7.014734 6.626636 5.763086 33 H 5.521710 6.145529 6.050660 4.955812 3.930057 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677939 2.713041 37 H 5.576288 6.349195 7.144603 7.560276 7.137609 38 H 7.277479 7.885980 8.378687 8.743476 8.450263 39 H 9.256153 9.672124 9.917091 10.284027 10.163956 40 H 8.173675 8.321150 7.930509 7.993051 8.107849 41 H 5.810681 6.126952 5.869584 5.857336 5.793983 42 H 4.299661 5.241498 5.259018 4.250282 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332220 9.050942 9.467979 10.897945 33 H 5.015759 6.466236 8.799931 8.613838 9.790035 34 H 2.970566 3.095087 4.331099 4.712687 6.045199 35 H 4.853015 5.237642 6.648655 6.199351 6.863565 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155282 6.490846 6.216833 7.364728 43 H 3.071436 4.103665 6.084771 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624965 12.745114 11.370418 33 H 11.060648 12.184827 12.180475 11.044719 9.796931 34 H 7.015333 8.278858 8.687527 7.934724 6.606619 35 H 8.041287 8.861571 8.658101 7.583730 6.612735 36 H 6.244974 7.312056 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727363 9.769079 8.696820 7.431329 43 H 8.483103 9.704573 9.980987 9.093749 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076727 5.522965 6.069686 0.000000 35 H 9.764722 8.052939 7.048888 4.189956 0.000000 36 H 8.628130 6.888608 4.887029 3.979839 5.095570 37 H 6.626176 9.743990 9.777931 5.031110 7.448056 38 H 4.584320 11.783611 11.265970 6.951125 8.482790 39 H 2.673876 14.058048 13.157526 9.082806 9.814582 40 H 2.675496 13.214892 11.231990 8.519252 7.681334 41 H 4.599064 10.739683 8.923918 6.167839 5.861550 42 H 11.075952 5.193387 2.573587 4.777062 6.232665 43 H 11.342326 4.808167 3.534778 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299459 0.000000 41 H 4.166709 4.772107 4.293533 4.954556 2.478841 42 H 2.497739 7.499051 8.825654 10.684823 8.972528 43 H 3.210386 6.966715 8.492548 10.558853 9.547267 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910620858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569669013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2282 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2491 1746. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001254 -0.000000424 0.000000122 2 9 -0.000000066 -0.000001723 0.000000099 3 9 -0.000001046 0.000000836 -0.000000184 4 8 0.000001074 0.000000374 0.000000039 5 1 0.000001042 0.000000579 0.000000141 6 7 -0.000000003 0.000001494 -0.000000045 7 7 0.000000666 0.000001120 0.000000011 8 7 0.000000166 0.000001330 -0.000000056 9 7 -0.000000046 0.000000094 0.000000042 10 7 -0.000000980 -0.000001028 0.000000030 11 6 0.000000675 0.000001035 0.000000037 12 6 -0.000000041 0.000001455 -0.000000038 13 6 0.000000210 0.000001360 0.000000028 14 6 0.000000141 0.000000440 0.000000007 15 6 0.000000119 0.000000222 0.000000062 16 6 -0.000000083 -0.000000661 -0.000000046 17 6 -0.000000779 -0.000001096 -0.000000094 18 6 -0.000000854 -0.000000759 0.000000006 19 6 -0.000001533 -0.000000694 -0.000000014 20 6 -0.000001356 0.000000441 -0.000000138 21 6 0.000000127 0.000000529 -0.000000176 22 6 0.000000313 0.000000091 0.000000134 23 6 0.000001141 -0.000000567 0.000000086 24 6 0.000000489 -0.000000377 -0.000000074 25 6 0.000000199 -0.000000512 -0.000000004 26 6 0.000000598 -0.000000824 0.000000127 27 6 0.000000285 -0.000000729 0.000000078 28 6 -0.000000457 -0.000000729 0.000000165 29 6 -0.000000823 -0.000000663 0.000000143 30 6 -0.000000475 -0.000000349 0.000000000 31 6 -0.000000371 -0.000001219 -0.000000412 32 1 0.000000915 0.000000890 0.000000047 33 1 -0.000000640 0.000001810 -0.000000062 34 1 0.000000519 -0.000000856 0.000000033 35 1 -0.000001495 -0.000001480 -0.000000033 36 1 -0.000000405 0.000000770 -0.000000005 37 1 0.000001537 -0.000000762 0.000000081 38 1 0.000001131 -0.000000807 0.000000050 39 1 0.000000645 -0.000001076 -0.000000021 40 1 -0.000001290 -0.000000555 -0.000000084 41 1 -0.000000779 -0.000000262 -0.000000026 42 1 -0.000000314 0.000001551 -0.000000049 43 1 0.000000592 0.000001734 -0.000000008 ------------------------------------------------------------------- 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 0.000000387 RMS 0.000000103 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 69 71 115 DE= -5.91D-12 DEPred=-1.39D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00278 0.00431 0.00882 0.01044 Eigenvalues --- 0.01317 0.01377 0.01548 0.01708 0.01821 Eigenvalues --- 0.01884 0.01932 0.01966 0.02055 0.02102 Eigenvalues --- 0.02132 0.02155 0.02164 0.02201 0.02205 Eigenvalues --- 0.02215 0.02229 0.02265 0.02299 0.02375 Eigenvalues --- 0.02488 0.02527 0.02579 0.02641 0.02958 Eigenvalues --- 0.03332 0.03687 0.04916 0.05246 0.05457 Eigenvalues --- 0.05770 0.05934 0.06365 0.06960 0.07096 Eigenvalues --- 0.08030 0.08411 0.09236 0.10500 0.11975 Eigenvalues --- 0.13098 0.14999 0.15817 0.15862 0.15940 Eigenvalues --- 0.15997 0.16006 0.16019 0.16063 0.16235 Eigenvalues --- 0.16547 0.17535 0.18854 0.20715 0.20989 Eigenvalues --- 0.22015 0.22497 0.22879 0.23140 0.23840 Eigenvalues --- 0.23940 0.24430 0.24832 0.24945 0.24978 Eigenvalues --- 0.25176 0.25486 0.25964 0.26864 0.28249 Eigenvalues --- 0.29705 0.30042 0.30944 0.31107 0.32975 Eigenvalues --- 0.33185 0.33918 0.34306 0.34903 0.34975 Eigenvalues --- 0.35157 0.35231 0.35310 0.35394 0.35413 Eigenvalues --- 0.35467 0.35595 0.35682 0.35786 0.35892 Eigenvalues --- 0.36084 0.36637 0.36905 0.40207 0.42135 Eigenvalues --- 0.42553 0.43737 0.44174 0.45882 0.46230 Eigenvalues --- 0.46636 0.47525 0.48205 0.48987 0.50020 Eigenvalues --- 0.50571 0.51755 0.52507 0.52798 0.54025 Eigenvalues --- 0.54752 0.56536 0.58086 0.58325 0.61655 Eigenvalues --- 0.64139 0.68437 1.28247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.12051773D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26239 0.73761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 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0.00906 D92 -3.11952 -0.00000 -0.00000 0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.784395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678206 5.265771 7.283574 2 9 0 -1.111020 8.030006 3.892820 3 9 0 3.897584 9.709768 3.962292 4 8 0 3.114824 5.645532 4.846762 5 1 0 3.305223 5.419892 3.914579 6 7 0 5.271683 7.433088 0.934566 7 7 0 4.407511 6.016297 2.458063 8 7 0 4.979571 7.079155 3.073166 9 7 0 2.051290 7.512389 8.467069 10 7 0 -0.486814 9.388477 15.400561 11 6 0 4.606352 6.279142 1.178527 12 6 0 5.483536 7.910205 2.148485 13 6 0 4.950069 7.183753 4.521704 14 6 0 3.545552 6.938743 5.042106 15 6 0 2.435123 8.036275 4.933715 16 6 0 1.072692 7.564830 4.587344 17 6 0 0.123245 8.443638 4.216124 18 6 0 0.363705 9.863860 4.398378 19 6 0 1.651386 10.255466 4.347559 20 6 0 2.672412 9.404197 4.442848 21 6 0 3.087091 7.561455 6.294310 22 6 0 2.307773 6.889511 7.353871 23 6 0 1.028162 5.482491 8.855846 24 6 0 1.325804 6.727922 9.335112 25 6 0 0.937910 7.282065 10.646773 26 6 0 0.400840 6.469998 11.652976 27 6 0 0.030680 7.006965 12.875380 28 6 0 0.199824 8.375825 13.111727 29 6 0 0.742303 9.196085 12.116957 30 6 0 1.107106 8.648733 10.896915 31 6 0 -0.179953 8.936390 14.377778 32 1 0 4.258716 5.613549 0.402095 33 1 0 5.981539 8.834234 2.400710 34 1 0 0.846886 6.508617 4.651973 35 1 0 -0.458159 10.489144 4.741400 36 1 0 3.722808 8.338668 6.706017 37 1 0 0.461527 4.693801 9.328503 38 1 0 0.278777 5.404581 11.491278 39 1 0 -0.383089 6.371485 13.650034 40 1 0 0.873978 10.256039 12.302680 41 1 0 1.528102 9.277138 10.121274 42 1 0 5.324964 8.165700 4.797649 43 1 0 5.599281 6.415114 4.949500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975422 5.283232 0.000000 4 O 2.854145 4.945046 4.232378 0.000000 5 H 3.744471 5.129948 4.330844 0.977819 0.000000 6 N 7.610535 7.060203 4.029708 4.811722 4.098829 7 N 5.594458 6.047126 4.020505 2.741239 1.921504 8 N 5.649328 6.218620 2.980162 2.945878 2.502912 9 N 2.566544 5.584969 5.341376 4.209856 5.164887 10 N 9.357858 11.604447 12.253986 11.762828 12.730161 11 C 6.846354 6.566677 4.474472 4.010245 3.149164 12 C 6.916843 6.822406 3.007253 4.245025 3.750440 13 C 4.691660 6.152108 2.793102 2.416591 2.487032 14 C 3.363034 4.918879 2.994746 1.376983 1.906826 15 C 3.710856 3.695759 2.425497 2.487008 2.939587 16 C 3.594715 2.338236 3.601592 2.814481 3.168212 17 C 4.682520 1.341278 3.989130 4.144473 4.399882 18 C 5.585221 2.406954 3.564017 5.056086 5.351210 19 C 5.789470 3.576360 2.343421 4.862340 5.128881 20 C 5.117103 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859097 3.272683 2.401443 3.208893 22 C 1.742937 4.996773 4.688727 2.912801 3.870841 23 C 1.715099 5.974743 7.074626 4.522554 5.441051 24 C 2.543793 6.103448 6.661280 4.951510 5.917028 25 C 3.990563 7.097423 7.702967 6.407600 7.375249 26 C 4.708875 8.058496 9.048201 7.373602 8.331923 27 C 6.083945 9.112435 10.084702 8.707706 9.671472 28 C 6.769448 9.318055 9.958162 9.179400 10.147343 29 C 6.299594 8.510640 8.758895 8.431550 9.386544 30 C 4.982652 7.372941 7.549938 7.046595 8.000634 31 C 8.200850 10.565168 11.211903 10.607807 11.575437 32 H 7.357631 6.845325 5.439157 4.589616 3.644749 33 H 7.422598 7.292295 2.747356 4.936501 4.594801 34 H 3.026728 2.593132 4.475465 2.434420 2.787919 35 H 6.189533 2.682103 4.492988 6.019791 6.367416 36 H 3.735863 5.601360 3.072212 3.328582 4.060265 37 H 2.447283 6.568852 8.109417 5.294505 6.158278 38 H 4.436490 8.158490 9.397661 7.228473 8.158798 39 H 6.782577 9.923901 11.104983 9.500527 10.454102 40 H 7.123271 8.923070 8.888345 9.048143 9.982961 41 H 4.915908 6.878514 6.613220 6.597480 7.520610 42 H 5.280933 6.500693 2.262605 3.352369 3.521168 43 H 4.705712 6.982304 3.837329 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625574 6.152780 0.000000 10 N 15.692318 14.241990 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423183 12 C 1.321408 2.200126 1.341515 7.201603 14.609856 13 C 3.610147 2.432271 1.452609 4.906814 12.360017 14 C 4.482833 2.875963 2.439846 3.780510 11.382388 15 C 4.939949 3.754927 3.294227 3.592544 10.950846 16 C 5.567016 4.248860 4.218094 4.001583 11.076254 17 C 6.188396 5.228547 5.172240 4.759739 11.240842 18 C 6.480347 5.909394 5.551305 4.993156 11.045243 19 C 5.720217 5.397868 4.773871 4.965355 11.291254 20 C 4.790566 4.292762 3.550328 4.489887 11.404053 21 C 5.789281 4.341407 3.766943 2.407524 9.951614 22 C 7.091383 5.398179 5.049643 1.301142 8.877149 23 C 9.195595 7.255107 7.183477 2.306171 7.770790 24 C 9.307867 7.569487 7.258467 1.376669 6.866863 25 C 10.636323 8.983056 8.586950 2.458409 5.391225 26 C 11.812576 10.040204 9.744177 3.736384 4.832167 27 C 13.047326 11.342776 10.980898 4.875605 3.509407 28 C 13.224815 11.694980 11.193749 5.074081 2.595322 29 C 12.193003 10.809211 10.209113 4.227288 3.511381 30 C 10.865997 9.435922 8.869645 2.843750 4.834318 31 C 14.584245 13.101580 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177890 33 H 2.148647 3.228254 2.129892 7.348118 14.530757 34 H 5.852571 4.211136 4.460630 4.124694 11.207341 35 H 7.527454 6.992477 6.631737 5.388785 10.715876 36 H 6.043900 4.889513 4.045173 2.564764 9.716899 37 H 10.054823 8.032605 8.076625 3.348709 7.733642 38 H 11.852768 9.950861 9.786024 4.090293 5.633830 39 H 13.956596 12.179336 11.879775 5.838749 3.489605 40 H 12.511709 11.286175 10.589259 4.860616 3.493034 41 H 10.090120 8.811861 8.149822 2.474765 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152929 43 H 4.154910 2.790453 2.084614 5.115227 12.454161 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615600 1.517734 0.000000 15 C 4.680085 4.131129 2.687285 1.565048 0.000000 16 C 5.075410 5.052016 3.896611 2.591105 1.482718 17 C 5.831834 5.769957 4.997892 3.828726 2.454723 18 C 6.420101 5.923804 5.313466 4.369764 2.813792 19 C 5.880964 5.002155 4.510771 3.882127 2.425414 20 C 4.915474 3.924096 3.181872 2.683271 1.472572 21 C 5.488508 4.801296 2.599130 1.471724 1.581687 22 C 6.617469 6.182502 3.884517 2.622742 2.681126 23 C 8.507604 8.410282 6.087728 4.796095 4.887173 24 C 8.803027 8.386426 6.042514 4.837523 4.723841 25 C 10.203481 9.658063 7.322811 6.191119 5.953949 26 C 11.288793 10.873976 8.488814 7.335703 7.193052 27 C 12.581052 12.067135 9.696161 8.585986 8.361271 28 C 12.892433 12.178961 9.888091 8.853128 8.484794 29 C 11.961969 11.113201 8.913060 7.937715 7.470593 30 C 10.597488 9.809872 7.586688 6.568780 6.139909 31 C 14.289504 13.516056 11.248602 10.248158 9.840689 32 H 1.080144 3.134436 4.462588 4.877955 5.452584 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123580 5.452561 4.160395 2.760436 2.221624 35 H 7.487821 6.976954 6.342145 5.359614 3.797978 36 H 5.964515 4.904574 2.758844 2.181698 2.211476 37 H 9.279817 9.333729 7.032225 5.737959 5.863563 38 H 11.218093 10.984328 8.576793 7.390351 7.387643 39 H 13.432853 13.002715 10.603243 9.479052 9.310642 40 H 12.389234 11.395554 9.305753 8.417701 7.852781 41 H 9.921509 9.004407 6.888200 5.944421 5.410471 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901876 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725787 4.038868 3.620605 2.644913 22 C 3.104054 4.127097 4.621806 4.560527 3.864021 23 C 4.749550 5.578018 6.285453 6.595024 6.128449 24 C 4.827606 5.531173 5.927148 6.117618 5.736728 25 C 6.067520 6.585301 6.785118 7.002161 6.782376 26 C 7.181448 7.699291 8.009299 8.322424 8.108977 27 C 8.371889 8.778115 8.951665 9.268396 9.156039 28 C 8.607248 8.896191 8.841015 9.080238 9.073075 29 C 7.711370 7.960690 7.756657 7.893812 7.915844 30 C 6.402087 6.755961 6.652831 6.765492 6.684002 31 C 9.965084 10.178111 10.037140 10.281004 10.346867 32 H 5.610219 6.297487 7.014737 6.626632 5.763077 33 H 5.521733 6.145560 6.050691 4.955840 3.930077 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677937 2.713045 37 H 5.576282 6.349184 7.144593 7.560270 7.137609 38 H 7.277450 7.885933 8.378641 8.743447 8.450253 39 H 9.256118 9.672066 9.917032 10.283989 10.163941 40 H 8.173646 8.321105 7.930458 7.993016 8.107833 41 H 5.810661 6.126920 5.869549 5.857313 5.793972 42 H 4.299661 5.241498 5.259016 4.250279 2.948862 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315476 7.332220 9.050942 9.467977 10.897942 33 H 5.015766 6.466243 8.799937 8.613846 9.790045 34 H 2.970565 3.095080 4.331090 4.712669 6.045175 35 H 4.853008 5.237627 6.648637 6.199315 6.863512 36 H 1.085218 2.126522 4.476676 3.905416 4.939800 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841486 2.741013 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946881 6.154672 5.889923 4.632301 3.404502 41 H 4.474335 3.737268 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216836 7.364734 43 H 3.071434 4.103666 6.084772 6.131398 7.412079 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243894 13.624959 12.745106 11.370410 33 H 11.060661 12.184840 12.180486 11.044727 9.796938 34 H 7.015304 8.278826 8.687496 7.934697 6.606596 35 H 8.041224 8.861498 8.658026 7.583664 6.612679 36 H 6.244982 7.312064 7.310671 6.236734 4.949915 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609175 9.727375 9.769089 8.696824 7.431331 43 H 8.483124 9.704595 9.981005 9.093760 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469394 4.163579 0.000000 34 H 10.076694 5.522969 6.069706 0.000000 35 H 9.764641 8.052944 7.048920 4.189956 0.000000 36 H 8.628136 6.888607 4.887035 3.979838 5.095562 37 H 6.626178 9.743990 9.777936 5.031103 7.448042 38 H 4.584320 11.783615 11.265986 6.951097 8.482730 39 H 2.673876 14.058048 13.157542 9.082772 9.814505 40 H 2.675496 13.214881 11.231995 8.519227 7.681268 41 H 4.599063 10.739674 8.923921 6.167822 5.861505 42 H 11.075962 5.193386 2.573586 4.777062 6.232661 43 H 11.342346 4.808171 3.534768 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585510 2.283901 0.000000 39 H 8.303468 4.712072 2.456256 0.000000 40 H 6.566185 6.320944 4.954723 4.299458 0.000000 41 H 4.166707 4.772112 4.293533 4.954555 2.478841 42 H 2.497736 7.499049 8.825670 10.684839 8.972529 43 H 3.210383 6.966714 8.492573 10.558880 9.547274 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241882 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917876233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576924222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000037 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3060 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001206 -0.000000158 0.000000042 2 9 -0.000000337 -0.000001795 -0.000000023 3 9 -0.000001141 0.000000813 -0.000000037 4 8 0.000000942 0.000000418 0.000000111 5 1 0.000001105 0.000000482 0.000000001 6 7 -0.000000013 0.000001409 -0.000000015 7 7 0.000000806 0.000000981 0.000000011 8 7 0.000000244 0.000001328 0.000000011 9 7 0.000000108 -0.000000054 -0.000000014 10 7 -0.000000839 -0.000001113 -0.000000004 11 6 0.000000643 0.000001086 0.000000007 12 6 -0.000000225 0.000001598 -0.000000047 13 6 0.000000157 0.000001371 -0.000000006 14 6 0.000000352 0.000000790 0.000000021 15 6 -0.000000426 -0.000000013 -0.000000069 16 6 0.000000017 -0.000000608 0.000000029 17 6 -0.000000265 -0.000001167 0.000000050 18 6 -0.000001296 -0.000001075 -0.000000075 19 6 -0.000001410 -0.000000214 -0.000000094 20 6 -0.000000815 0.000000074 -0.000000041 21 6 -0.000000010 0.000000432 0.000000053 22 6 0.000000382 0.000000087 -0.000000026 23 6 0.000001060 -0.000000517 0.000000097 24 6 0.000000459 -0.000000349 0.000000076 25 6 0.000000176 -0.000000539 0.000000017 26 6 0.000000646 -0.000000764 0.000000045 27 6 0.000000366 -0.000000920 0.000000031 28 6 -0.000000346 -0.000000801 0.000000020 29 6 -0.000000782 -0.000000585 -0.000000045 30 6 -0.000000547 -0.000000402 -0.000000023 31 6 -0.000000620 -0.000000990 -0.000000080 32 1 0.000000978 0.000000885 0.000000049 33 1 -0.000000687 0.000001827 -0.000000082 34 1 0.000000552 -0.000000669 0.000000041 35 1 -0.000001507 -0.000001392 -0.000000068 36 1 -0.000000392 0.000000792 -0.000000053 37 1 0.000001496 -0.000000815 0.000000113 38 1 0.000001174 -0.000000837 0.000000083 39 1 0.000000701 -0.000001118 0.000000065 40 1 -0.000001328 -0.000000503 -0.000000077 41 1 -0.000000851 -0.000000226 -0.000000043 42 1 -0.000000313 0.000001546 -0.000000052 43 1 0.000000582 0.000001708 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 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 0.000000121 RMS 0.000000033 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 71 116 DE= -3.05D-11 DEPred=-4.78D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00263 0.00400 0.00963 0.01032 Eigenvalues --- 0.01308 0.01350 0.01556 0.01710 0.01821 Eigenvalues --- 0.01888 0.01928 0.01966 0.02056 0.02102 Eigenvalues --- 0.02133 0.02155 0.02165 0.02201 0.02207 Eigenvalues --- 0.02216 0.02231 0.02269 0.02318 0.02377 Eigenvalues --- 0.02490 0.02529 0.02590 0.02646 0.02979 Eigenvalues --- 0.03429 0.03685 0.04856 0.05236 0.05421 Eigenvalues --- 0.05710 0.05864 0.06376 0.06943 0.07139 Eigenvalues --- 0.08060 0.08457 0.09238 0.10403 0.11988 Eigenvalues --- 0.13125 0.15045 0.15813 0.15868 0.15958 Eigenvalues --- 0.15999 0.16007 0.16017 0.16064 0.16212 Eigenvalues --- 0.16572 0.17577 0.18722 0.20948 0.21041 Eigenvalues --- 0.22019 0.22526 0.22908 0.23231 0.23874 Eigenvalues --- 0.23934 0.24487 0.24784 0.24932 0.25003 Eigenvalues --- 0.25265 0.25517 0.25967 0.26832 0.28060 Eigenvalues --- 0.29734 0.30124 0.30944 0.31469 0.32974 Eigenvalues --- 0.33305 0.34054 0.34356 0.34941 0.34977 Eigenvalues --- 0.35195 0.35216 0.35314 0.35393 0.35415 Eigenvalues --- 0.35463 0.35597 0.35661 0.35798 0.35883 Eigenvalues --- 0.36082 0.36697 0.37002 0.40462 0.42214 Eigenvalues --- 0.42554 0.43402 0.44589 0.45874 0.46551 Eigenvalues --- 0.46645 0.47621 0.48219 0.49307 0.50206 Eigenvalues --- 0.50577 0.51637 0.52505 0.52824 0.54117 Eigenvalues --- 0.54622 0.56561 0.58031 0.58349 0.61654 Eigenvalues --- 0.64206 0.68055 1.28306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.34273556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74517 0.25483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.508141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678194 5.265776 7.283570 2 9 0 -1.111019 8.030004 3.892805 3 9 0 3.897584 9.709770 3.962295 4 8 0 3.114822 5.645533 4.846763 5 1 0 3.305225 5.419892 3.914582 6 7 0 5.271687 7.433086 0.934570 7 7 0 4.407518 6.016293 2.458067 8 7 0 4.979573 7.079154 3.073170 9 7 0 2.051287 7.512391 8.467069 10 7 0 -0.486801 9.388470 15.400569 11 6 0 4.606360 6.279138 1.178531 12 6 0 5.483536 7.910205 2.148488 13 6 0 4.950068 7.183755 4.521708 14 6 0 3.545549 6.938745 5.042107 15 6 0 2.435120 8.036276 4.933712 16 6 0 1.072691 7.564830 4.587337 17 6 0 0.123244 8.443638 4.216113 18 6 0 0.363703 9.863860 4.398368 19 6 0 1.651384 10.255467 4.347553 20 6 0 2.672410 9.404198 4.442846 21 6 0 3.087085 7.561458 6.294309 22 6 0 2.307767 6.889514 7.353869 23 6 0 1.028152 5.482495 8.855843 24 6 0 1.325800 6.727924 9.335112 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400842 6.469998 11.652977 27 6 0 0.030686 7.006962 12.875383 28 6 0 0.199831 8.375822 13.111732 29 6 0 0.742306 9.196084 12.116962 30 6 0 1.107105 8.648734 10.896917 31 6 0 -0.179943 8.936385 14.377785 32 1 0 4.258727 5.613542 0.402100 33 1 0 5.981536 8.834236 2.400713 34 1 0 0.846886 6.508617 4.651966 35 1 0 -0.458163 10.489143 4.741387 36 1 0 3.722801 8.338672 6.706016 37 1 0 0.461515 4.693807 9.328499 38 1 0 0.278780 5.404580 11.491279 39 1 0 -0.383081 6.371481 13.650038 40 1 0 0.873981 10.256037 12.302685 41 1 0 1.528099 9.277140 10.121276 42 1 0 5.324962 8.165702 4.797652 43 1 0 5.599279 6.415117 4.949505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854145 4.945045 4.232378 0.000000 5 H 3.744471 5.129948 4.330846 0.977819 0.000000 6 N 7.610533 7.060198 4.029711 4.811721 4.098828 7 N 5.594458 6.047127 4.020510 2.741239 1.921505 8 N 5.649328 6.218619 2.980165 2.945878 2.502912 9 N 2.566544 5.584979 5.341375 4.209855 5.164887 10 N 9.357857 11.604469 12.253987 11.762827 12.730161 11 C 6.846353 6.566676 4.474477 4.010245 3.149163 12 C 6.916842 6.822400 3.007254 4.245024 3.750438 13 C 4.691661 6.152107 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939588 16 C 3.594712 2.338236 3.601593 2.814481 3.168212 17 C 4.682517 1.341278 3.989130 4.144472 4.399882 18 C 5.585217 2.406954 3.564017 5.056085 5.351210 19 C 5.789467 3.576360 2.343421 4.862340 5.128883 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859098 3.272682 2.401443 3.208893 22 C 1.742937 4.996777 4.688725 2.912801 3.870841 23 C 1.715099 5.974746 7.074624 4.522554 5.441051 24 C 2.543793 6.103458 6.661279 4.951509 5.917028 25 C 3.990563 7.097437 7.702967 6.407599 7.375249 26 C 4.708875 8.058512 9.048201 7.373601 8.331922 27 C 6.083945 9.112453 10.084702 8.707705 9.671471 28 C 6.769447 9.318075 9.958162 9.179399 10.147343 29 C 6.299594 8.510658 8.758895 8.431550 9.386544 30 C 4.982652 7.372956 7.549938 7.046595 8.000635 31 C 8.200849 10.565189 11.211904 10.607806 11.575437 32 H 7.357630 6.845325 5.439163 4.589616 3.644749 33 H 7.422597 7.292287 2.747354 4.936500 4.594800 34 H 3.026726 2.593132 4.475465 2.434419 2.787918 35 H 6.189529 2.682103 4.492988 6.019791 6.367417 36 H 3.735863 5.601361 3.072209 3.328582 4.060265 37 H 2.447283 6.568854 8.109415 5.294505 6.158278 38 H 4.436490 8.158504 9.397660 7.228471 8.158796 39 H 6.782577 9.923919 11.104982 9.500525 10.454101 40 H 7.123271 8.923089 8.888346 9.048143 9.982962 41 H 4.915908 6.878528 6.613220 6.597480 7.520611 42 H 5.280935 6.500693 2.262604 3.352369 3.521168 43 H 4.705714 6.982304 3.837329 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625574 6.152780 0.000000 10 N 15.692318 14.241991 13.681336 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201601 14.609855 13 C 3.610147 2.432271 1.452609 4.906812 12.360014 14 C 4.482832 2.875964 2.439846 3.780510 11.382387 15 C 4.939948 3.754930 3.294228 3.592547 10.950851 16 C 5.567013 4.248862 4.218093 4.001589 11.076266 17 C 6.188392 5.228549 5.172239 4.759747 11.240859 18 C 6.480344 5.909397 5.551305 4.993163 11.045261 19 C 5.720217 5.397872 4.773871 4.965360 11.291266 20 C 4.790566 4.292766 3.550329 4.489889 11.404059 21 C 5.789280 4.341408 3.766943 2.407524 9.951614 22 C 7.091382 5.398180 5.049643 1.301142 8.877149 23 C 9.195594 7.255107 7.183477 2.306171 7.770790 24 C 9.307866 7.569488 7.258466 1.376669 6.866863 25 C 10.636322 8.983056 8.586949 2.458409 5.391225 26 C 11.812575 10.040203 9.744175 3.736384 4.832167 27 C 13.047325 11.342775 10.980896 4.875604 3.509407 28 C 13.224815 11.694981 11.193748 5.074081 2.595322 29 C 12.193003 10.809213 10.209113 4.227288 3.511381 30 C 10.865997 9.435924 8.869645 2.843750 4.834318 31 C 14.584245 13.101580 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177893 33 H 2.148646 3.228254 2.129892 7.348116 14.530754 34 H 5.852567 4.211137 4.460629 4.124701 11.207353 35 H 7.527451 6.992480 6.631737 5.388794 10.715898 36 H 6.043900 4.889514 4.045174 2.564763 9.716896 37 H 10.054822 8.032605 8.076625 3.348709 7.733641 38 H 11.852766 9.950859 9.786021 4.090292 5.633830 39 H 13.956594 12.179335 11.879772 5.838748 3.489605 40 H 12.511711 11.286178 10.589259 4.860617 3.493034 41 H 10.090122 8.811864 8.149823 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152925 43 H 4.154911 2.790452 2.084614 5.115223 12.454153 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615599 1.517734 0.000000 15 C 4.680086 4.131127 2.687285 1.565048 0.000000 16 C 5.075409 5.052012 3.896611 2.591105 1.482717 17 C 5.831834 5.769953 4.997891 3.828725 2.454723 18 C 6.420102 5.923801 5.313466 4.369764 2.813792 19 C 5.880967 5.002152 4.510771 3.882127 2.425414 20 C 4.915477 3.924095 3.181872 2.683271 1.472572 21 C 5.488508 4.801295 2.599130 1.471724 1.581687 22 C 6.617469 6.182501 3.884517 2.622742 2.681127 23 C 8.507604 8.410281 6.087728 4.796096 4.887173 24 C 8.803027 8.386425 6.042512 4.837522 4.723843 25 C 10.203481 9.658062 7.322808 6.191119 5.953953 26 C 11.288792 10.873973 8.488811 7.335701 7.193055 27 C 12.581052 12.067133 9.696157 8.585985 8.361275 28 C 12.892434 12.178960 9.888088 8.853127 8.484799 29 C 11.961971 11.113200 8.913058 7.937715 7.470599 30 C 10.597490 9.809872 7.586687 6.568780 6.139914 31 C 14.289505 13.516055 11.248599 10.248158 9.840694 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062496 4.430563 34 H 5.123578 5.452557 4.160394 2.760436 2.221624 35 H 7.487822 6.976950 6.342145 5.359614 3.797978 36 H 5.964516 4.904573 2.758844 2.181698 2.211476 37 H 9.279816 9.333728 7.032226 5.737959 5.863563 38 H 11.218091 10.984325 8.576789 7.390349 7.387645 39 H 13.432852 13.002712 10.603239 9.479050 9.310646 40 H 12.389236 11.395554 9.305751 8.417701 7.852786 41 H 9.921512 9.004407 6.888200 5.944422 5.410476 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901875 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038868 3.620605 2.644912 22 C 3.104056 4.127100 4.621808 4.560528 3.864021 23 C 4.749551 5.578020 6.285454 6.595025 6.128448 24 C 4.827612 5.531180 5.927155 6.117622 5.736730 25 C 6.067528 6.585312 6.785128 7.002167 6.782379 26 C 7.181456 7.699303 8.009310 8.322431 8.108980 27 C 8.371899 8.778129 8.951679 9.268405 9.156043 28 C 8.607258 8.896206 8.841030 9.080248 9.073080 29 C 7.711380 7.960705 7.756672 7.893822 7.915849 30 C 6.402096 6.755974 6.652843 6.765501 6.684007 31 C 9.965095 10.178128 10.037157 10.281016 10.346873 32 H 5.610220 6.297488 7.014739 6.626636 5.763081 33 H 5.521727 6.145553 6.050685 4.955834 3.930073 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677937 2.713044 37 H 5.576282 6.349185 7.144593 7.560270 7.137609 38 H 7.277457 7.885943 8.378650 8.743453 8.450256 39 H 9.256127 9.672080 9.917046 10.283998 10.163945 40 H 8.173657 8.321120 7.930474 7.993027 8.107839 41 H 5.810670 6.126932 5.869561 5.857320 5.793977 42 H 4.299661 5.241498 5.259016 4.250280 2.948862 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467978 10.897943 33 H 5.015765 6.466242 8.799936 8.613844 9.790043 34 H 2.970566 3.095083 4.331093 4.712676 6.045183 35 H 4.853008 5.237629 6.648639 6.199322 6.863524 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841485 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490846 6.216835 7.364732 43 H 3.071435 4.103665 6.084772 6.131395 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624961 12.745109 11.370413 33 H 11.060658 12.184837 12.180483 11.044725 9.796937 34 H 7.015313 8.278836 8.687507 7.934707 6.606605 35 H 8.041238 8.861515 8.658045 7.583682 6.612694 36 H 6.244980 7.312062 7.310669 6.236733 4.949914 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727372 9.769086 8.696822 7.431330 43 H 8.483118 9.704589 9.980999 9.093755 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076705 5.522968 6.069701 0.000000 35 H 9.764662 8.052946 7.048914 4.189956 0.000000 36 H 8.628134 6.888608 4.887034 3.979839 5.095562 37 H 6.626177 9.743990 9.777935 5.031105 7.448042 38 H 4.584320 11.783613 11.265982 6.951104 8.482742 39 H 2.673876 14.058048 13.157538 9.082782 9.814522 40 H 2.675495 13.214885 11.231994 8.519237 7.681287 41 H 4.599063 10.739677 8.923921 6.167830 5.861519 42 H 11.075959 5.193386 2.573586 4.777062 6.232662 43 H 11.342338 4.808170 3.534770 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585508 2.283902 0.000000 39 H 8.303465 4.712073 2.456256 0.000000 40 H 6.566183 6.320943 4.954723 4.299458 0.000000 41 H 4.166706 4.772111 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825666 10.684835 8.972527 43 H 3.210384 6.966715 8.492567 10.558872 9.547270 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915672518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574720563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000010 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2628 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001305 -0.000000182 0.000000077 2 9 -0.000000445 -0.000001801 -0.000000001 3 9 -0.000001213 0.000000796 -0.000000087 4 8 0.000000987 0.000000424 0.000000070 5 1 0.000001087 0.000000496 0.000000024 6 7 -0.000000008 0.000001388 0.000000009 7 7 0.000000679 0.000001043 -0.000000001 8 7 0.000000272 0.000001315 0.000000013 9 7 -0.000000001 -0.000000010 -0.000000115 10 7 -0.000000908 -0.000001061 -0.000000007 11 6 0.000000605 0.000001141 -0.000000010 12 6 -0.000000122 0.000001540 -0.000000072 13 6 0.000000183 0.000001351 0.000000033 14 6 0.000000298 0.000000796 -0.000000006 15 6 -0.000000450 -0.000000011 -0.000000095 16 6 0.000000042 -0.000000573 0.000000006 17 6 -0.000000115 -0.000001258 0.000000108 18 6 -0.000001387 -0.000001063 -0.000000040 19 6 -0.000001371 -0.000000092 -0.000000108 20 6 -0.000000702 -0.000000049 -0.000000014 21 6 -0.000000023 0.000000444 0.000000016 22 6 0.000000394 0.000000070 -0.000000012 23 6 0.000001122 -0.000000555 0.000000095 24 6 0.000000433 -0.000000324 0.000000116 25 6 0.000000212 -0.000000517 0.000000011 26 6 0.000000604 -0.000000766 0.000000059 27 6 0.000000343 -0.000000861 0.000000037 28 6 -0.000000379 -0.000000766 0.000000052 29 6 -0.000000814 -0.000000618 0.000000007 30 6 -0.000000482 -0.000000414 0.000000016 31 6 -0.000000550 -0.000001078 -0.000000175 32 1 0.000000937 0.000000906 0.000000057 33 1 -0.000000658 0.000001805 -0.000000070 34 1 0.000000546 -0.000000619 0.000000042 35 1 -0.000001504 -0.000001395 -0.000000047 36 1 -0.000000389 0.000000770 -0.000000046 37 1 0.000001508 -0.000000826 0.000000120 38 1 0.000001162 -0.000000836 0.000000083 39 1 0.000000671 -0.000001110 0.000000042 40 1 -0.000001321 -0.000000516 -0.000000083 41 1 -0.000000824 -0.000000233 -0.000000041 42 1 -0.000000317 0.000001542 -0.000000056 43 1 0.000000594 0.000001709 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 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 0.000000248 RMS 0.000000068 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 71 117 DE= -1.00D-11 DEPred=-4.51D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00231 0.00264 0.00414 0.00956 0.01026 Eigenvalues --- 0.01307 0.01367 0.01549 0.01711 0.01821 Eigenvalues --- 0.01888 0.01928 0.01966 0.02052 0.02102 Eigenvalues --- 0.02134 0.02155 0.02165 0.02201 0.02207 Eigenvalues --- 0.02216 0.02228 0.02268 0.02306 0.02377 Eigenvalues --- 0.02487 0.02528 0.02590 0.02647 0.02971 Eigenvalues --- 0.03376 0.03639 0.04867 0.05267 0.05434 Eigenvalues --- 0.05774 0.05931 0.06348 0.06972 0.07098 Eigenvalues --- 0.08061 0.08402 0.09232 0.10400 0.12003 Eigenvalues --- 0.13161 0.15072 0.15809 0.15869 0.15961 Eigenvalues --- 0.15997 0.16007 0.16016 0.16063 0.16215 Eigenvalues --- 0.16555 0.17534 0.18797 0.20900 0.20970 Eigenvalues --- 0.22021 0.22557 0.22904 0.23197 0.23867 Eigenvalues --- 0.23937 0.24476 0.24792 0.24935 0.25005 Eigenvalues --- 0.25185 0.25503 0.25967 0.26848 0.28070 Eigenvalues --- 0.29660 0.30129 0.30923 0.31527 0.32959 Eigenvalues --- 0.33324 0.34101 0.34337 0.34942 0.34979 Eigenvalues --- 0.35196 0.35234 0.35313 0.35396 0.35415 Eigenvalues --- 0.35464 0.35605 0.35662 0.35806 0.35870 Eigenvalues --- 0.36079 0.36689 0.36985 0.40393 0.42081 Eigenvalues --- 0.42549 0.43473 0.44455 0.45878 0.46476 Eigenvalues --- 0.46632 0.47638 0.48217 0.49072 0.50242 Eigenvalues --- 0.50541 0.51629 0.52547 0.52764 0.54104 Eigenvalues --- 0.54664 0.56584 0.58068 0.58365 0.61641 Eigenvalues --- 0.64219 0.68135 1.28318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.14563870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30872536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.995272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678289 5.265733 7.283601 2 9 0 -1.111026 8.030012 3.892927 3 9 0 3.897585 9.709757 3.962282 4 8 0 3.114837 5.645519 4.846753 5 1 0 3.305207 5.419893 3.914562 6 7 0 5.271659 7.433110 0.934540 7 7 0 4.407458 6.016327 2.458027 8 7 0 4.979555 7.079160 3.073138 9 7 0 2.051315 7.512376 8.467069 10 7 0 -0.486913 9.388524 15.400499 11 6 0 4.606296 6.279181 1.178493 12 6 0 5.483537 7.910206 2.148462 13 6 0 4.950078 7.183741 4.521678 14 6 0 3.545569 6.938729 5.042101 15 6 0 2.435142 8.036264 4.933736 16 6 0 1.072702 7.564826 4.587394 17 6 0 0.123249 8.443639 4.216202 18 6 0 0.363718 9.863860 4.398458 19 6 0 1.651399 10.255461 4.347610 20 6 0 2.672425 9.404188 4.442870 21 6 0 3.087131 7.561434 6.294316 22 6 0 2.307821 6.889488 7.353882 23 6 0 1.028229 5.482461 8.855866 24 6 0 1.325838 6.727906 9.335117 25 6 0 0.937917 7.282062 10.646765 26 6 0 0.400820 6.470007 11.652963 27 6 0 0.030634 7.006986 12.875353 28 6 0 0.199778 8.375847 13.111692 29 6 0 0.742283 9.196096 12.116928 30 6 0 1.107112 8.648731 10.896898 31 6 0 -0.180029 8.936426 14.377728 32 1 0 4.258633 5.613607 0.402056 33 1 0 5.981568 8.834218 2.400695 34 1 0 0.846894 6.508613 4.652024 35 1 0 -0.458136 10.489143 4.741505 36 1 0 3.722858 8.338641 6.706019 37 1 0 0.461607 4.693765 9.328529 38 1 0 0.278755 5.404588 11.491272 39 1 0 -0.383157 6.371514 13.650003 40 1 0 0.873957 10.256051 12.302643 41 1 0 1.528128 9.277128 10.121261 42 1 0 5.324979 8.165684 4.797628 43 1 0 5.599296 6.415096 4.949454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188274 0.000000 3 F 5.975432 5.283231 0.000000 4 O 2.854144 4.945049 4.232377 0.000000 5 H 3.744470 5.129941 4.330834 0.977818 0.000000 6 N 7.610547 7.060241 4.029693 4.811733 4.098842 7 N 5.594454 6.047109 4.020469 2.741237 1.921506 8 N 5.649325 6.218629 2.980147 2.945880 2.502919 9 N 2.566544 5.584901 5.341376 4.209860 5.164886 10 N 9.357859 11.604279 12.253972 11.762833 12.730160 11 C 6.846361 6.566684 4.474439 4.010251 3.149172 12 C 6.916850 6.822446 3.007253 4.245035 3.750452 13 C 4.691650 6.152112 2.793102 2.416591 2.487037 14 C 3.363031 4.918879 2.994749 1.376983 1.906825 15 C 3.710867 3.695758 2.425498 2.487009 2.939580 16 C 3.594732 2.338236 3.601591 2.814484 3.168204 17 C 4.682539 1.341278 3.989128 4.144475 4.399873 18 C 5.585241 2.406954 3.564016 5.056087 5.351201 19 C 5.789487 3.576360 2.343421 4.862341 5.128872 20 C 5.117116 4.062670 1.351057 3.806106 4.068676 21 C 2.869454 4.859090 3.272691 2.401445 3.208892 22 C 1.742937 4.996750 4.688733 2.912804 3.870841 23 C 1.715099 5.974712 7.074630 4.522555 5.441050 24 C 2.543794 6.103378 6.661281 4.951514 5.917028 25 C 3.990564 7.097318 7.702964 6.407604 7.375249 26 C 4.708877 8.058378 9.048199 7.373612 8.331929 27 C 6.083947 9.112297 10.084697 8.707716 9.671477 28 C 6.769449 9.317909 9.958152 9.179405 10.147342 29 C 6.299595 8.510505 8.758882 8.431550 9.386538 30 C 4.982653 7.372826 7.549928 7.046595 8.000627 31 C 8.200851 10.565008 11.211891 10.607813 11.575436 32 H 7.357639 6.845321 5.439118 4.589621 3.644755 33 H 7.422606 7.292351 2.747382 4.936512 4.594814 34 H 3.026742 2.593132 4.475464 2.434423 2.787914 35 H 6.189554 2.682103 4.492987 6.019793 6.367408 36 H 3.735858 5.601354 3.072227 3.328583 4.060266 37 H 2.447282 6.568827 8.109422 5.294504 6.158276 38 H 4.436493 8.158382 9.397664 7.228488 8.158810 39 H 6.782579 9.923756 11.104979 9.500539 10.454110 40 H 7.123272 8.922932 8.888328 9.048140 9.982951 41 H 4.915908 6.878414 6.613208 6.597474 7.520598 42 H 5.280921 6.500695 2.262612 3.352368 3.521172 43 H 4.705696 6.982307 3.837332 2.602947 2.706340 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192429 6.625568 6.152784 0.000000 10 N 15.692316 14.241986 13.681347 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821256 15.423173 12 C 1.321408 2.200126 1.341514 7.201612 14.609866 13 C 3.610147 2.432272 1.452609 4.906825 12.360044 14 C 4.482840 2.875954 2.439846 3.780512 11.382391 15 C 4.939959 3.754905 3.294224 3.592523 10.950805 16 C 5.567040 4.248841 4.218097 4.001538 11.076169 17 C 6.188425 5.228525 5.172244 4.759680 11.240712 18 C 6.480367 5.909366 5.551304 4.993100 11.045108 19 C 5.720227 5.397837 4.773865 4.965318 11.291161 20 C 4.790568 4.292731 3.550319 4.489867 11.404004 21 C 5.789286 4.341397 3.766941 2.407525 9.951614 22 C 7.091390 5.398173 5.049644 1.301142 8.877149 23 C 9.195604 7.255104 7.183478 2.306170 7.770792 24 C 9.307874 7.569484 7.258471 1.376669 6.866864 25 C 10.636327 8.983052 8.586957 2.458409 5.391225 26 C 11.812588 10.040209 9.744191 3.736387 4.832168 27 C 13.047335 11.342780 10.980912 4.875607 3.509408 28 C 13.224816 11.694976 11.193758 5.074081 2.595322 29 C 12.192996 10.809199 10.209114 4.227286 3.511381 30 C 10.865992 9.435909 8.869644 2.843746 4.834318 31 C 14.584244 13.101575 12.564414 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574497 16.177870 33 H 2.148647 3.228253 2.129891 7.348133 14.530775 34 H 5.852600 4.211126 4.460638 4.124650 11.207259 35 H 7.527474 6.992450 6.631735 5.388721 10.715706 36 H 6.043902 4.889504 4.045170 2.564774 9.716914 37 H 10.054833 8.032602 8.076625 3.348709 7.733646 38 H 11.852788 9.950875 9.786045 4.090298 5.633831 39 H 13.956609 12.179346 11.879794 5.838752 3.489606 40 H 12.511696 11.286157 10.589255 4.860612 3.493034 41 H 10.090108 8.811840 8.149813 2.474758 5.651827 42 H 3.932297 3.306858 2.067297 4.960694 12.152954 43 H 4.154905 2.790466 2.084615 5.115252 12.454218 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538599 0.000000 14 C 4.060494 3.615610 1.517734 0.000000 15 C 4.680076 4.131145 2.687283 1.565047 0.000000 16 C 5.075409 5.052044 3.896613 2.591105 1.482718 17 C 5.831833 5.769991 4.997894 3.828725 2.454722 18 C 6.420091 5.923833 5.313466 4.369764 2.813792 19 C 5.880946 5.002175 4.510770 3.882127 2.425414 20 C 4.915454 3.924110 3.181870 2.683271 1.472572 21 C 5.488505 4.801303 2.599128 1.471724 1.581686 22 C 6.617469 6.182511 3.884519 2.622742 2.681121 23 C 8.507607 8.410290 6.087728 4.796094 4.887168 24 C 8.803027 8.386436 6.042524 4.837524 4.723824 25 C 10.203478 9.658073 7.322827 6.191122 5.953923 26 C 11.288798 10.873993 8.488839 7.335710 7.193027 27 C 12.581054 12.067152 9.696188 8.585992 8.361241 28 C 12.892426 12.178971 9.888114 8.853131 8.484758 29 C 11.961954 11.113204 8.913076 7.937713 7.470557 30 C 10.597474 9.809875 7.586700 6.568777 6.139876 31 C 14.289495 13.516067 11.248627 10.248161 9.840650 32 H 1.080144 3.134436 4.462589 4.877952 5.452569 33 H 3.148549 1.079562 2.878648 4.062511 4.430594 34 H 5.123589 5.452590 4.160397 2.760435 2.221624 35 H 7.487811 6.976981 6.342144 5.359613 3.797977 36 H 5.964511 4.904577 2.758842 2.181699 2.211477 37 H 9.279821 9.333736 7.032223 5.737957 5.863561 38 H 11.218108 10.984351 8.576822 7.390363 7.387625 39 H 13.432860 13.002735 10.603274 9.479061 9.310613 40 H 12.389212 11.395552 9.305765 8.417696 7.852740 41 H 9.921488 9.004403 6.888203 5.944413 5.410437 42 H 4.144097 2.666175 1.086697 2.175198 2.895933 43 H 3.901880 3.177154 1.093293 2.121455 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640364 3.725781 4.038864 3.620604 2.644915 22 C 3.104038 4.127078 4.621791 4.560519 3.864019 23 C 4.749534 5.577996 6.285436 6.595016 6.128446 24 C 4.827565 5.531117 5.927097 6.117586 5.736712 25 C 6.067462 6.585218 6.785037 7.002108 6.782349 26 C 7.181387 7.699200 8.009210 8.322367 8.108949 27 C 8.371819 8.778009 8.951559 9.268326 9.156004 28 C 8.607172 8.896077 8.840899 9.080159 9.073034 29 C 7.711297 7.960582 7.756545 7.893734 7.915802 30 C 6.402021 6.755868 6.652736 6.765427 6.683966 31 C 9.965002 10.177988 10.037013 10.280917 10.346821 32 H 5.610210 6.297475 7.014715 6.626603 5.763048 33 H 5.521773 6.145610 6.050740 4.955883 3.930111 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480042 4.378059 4.351431 3.677939 2.713051 37 H 5.576270 6.349168 7.144582 7.560266 7.137609 38 H 7.277397 7.885852 8.378564 8.743399 8.450232 39 H 9.256047 9.671957 9.916924 10.283918 10.163906 40 H 8.173571 8.320993 7.930340 7.992932 8.107786 41 H 5.810601 6.126836 5.869462 5.857250 5.793936 42 H 4.299661 5.241499 5.259015 4.250278 2.948862 43 H 4.684337 5.885553 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888797 2.423434 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092830 4.721728 3.031937 2.508900 1.400122 27 C 7.277337 5.973778 4.413122 3.780041 2.421866 28 C 7.448267 6.309159 5.212492 4.271562 2.795904 29 C 6.486388 5.518872 4.950492 3.764434 2.421399 30 C 5.127031 4.133957 3.767931 2.485271 1.399635 31 C 8.826465 7.727468 6.624253 5.707287 4.231644 32 H 6.315471 7.332218 9.050945 9.467973 10.897933 33 H 5.015778 6.466255 8.799947 8.613860 9.790060 34 H 2.970559 3.095062 4.331069 4.712625 6.045116 35 H 4.853002 5.237609 6.648617 6.199254 6.863413 36 H 1.085218 2.126524 4.476676 3.905423 4.939811 37 H 4.931871 3.482662 1.080052 2.210128 2.943450 38 H 6.288665 4.841491 2.741011 2.737984 2.161618 39 H 8.219789 6.866644 5.076040 4.654666 3.404963 40 H 6.946876 6.154669 5.889926 4.632301 3.404502 41 H 4.474327 3.737263 4.031206 2.675346 2.145877 42 H 2.759195 4.155280 6.490843 6.216843 7.364747 43 H 3.071435 4.103672 6.084777 6.131421 7.412114 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243889 13.624944 12.745083 11.370390 33 H 11.060683 12.184862 12.180503 11.044738 9.796949 34 H 7.015242 8.278756 8.687422 7.934626 6.606533 35 H 8.041114 8.861366 8.657881 7.583524 6.612563 36 H 6.244997 7.312079 7.310685 6.236745 4.949924 37 H 2.926042 4.256370 5.285698 5.303294 4.303280 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405233 2.155051 1.084128 2.148012 41 H 3.390702 3.870536 3.394038 2.146346 1.083397 42 H 8.609197 9.727400 9.769110 8.696838 7.431341 43 H 8.483171 9.704648 9.981055 9.093800 7.780805 31 32 33 34 35 31 C 0.000000 32 H 15.035366 0.000000 33 H 13.469412 4.163579 0.000000 34 H 10.076615 5.522972 6.069744 0.000000 35 H 9.764480 8.052923 7.048969 4.189956 0.000000 36 H 8.628151 6.888600 4.887043 3.979833 5.095556 37 H 6.626181 9.743994 9.777945 5.031085 7.448029 38 H 4.584319 11.783625 11.266012 6.951041 8.482633 39 H 2.673876 14.058048 13.157567 9.082701 9.814369 40 H 2.675495 13.214850 11.232002 8.519154 7.681121 41 H 4.599064 10.739645 8.923926 6.167764 5.861400 42 H 11.075986 5.193384 2.573584 4.777062 6.232658 43 H 11.342400 4.808179 3.534749 4.762618 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585526 2.283892 0.000000 39 H 8.303485 4.712070 2.456256 0.000000 40 H 6.566193 6.320950 4.954722 4.299458 0.000000 41 H 4.166711 4.772117 4.293532 4.954555 2.478841 42 H 2.497731 7.499045 8.825695 10.684868 8.972540 43 H 3.210384 6.966715 8.492624 10.558939 9.547311 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177271 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241907 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2937649010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2596696496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000084 -0.000051 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 202. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001212 -0.000000034 0.000000126 2 9 -0.000000141 -0.000001719 -0.000000007 3 9 -0.000001000 0.000000639 0.000000001 4 8 0.000000675 0.000000432 0.000000349 5 1 0.000001200 0.000000552 -0.000000116 6 7 0.000000056 0.000001328 0.000000260 7 7 0.000001099 0.000000669 0.000000048 8 7 0.000000277 0.000001429 -0.000000140 9 7 0.000000262 -0.000000047 -0.000000006 10 7 -0.000000821 -0.000001200 -0.000000149 11 6 0.000000343 0.000001172 -0.000000112 12 6 -0.000000223 0.000001832 -0.000000097 13 6 -0.000000026 0.000001416 -0.000000111 14 6 0.000000653 0.000000847 0.000000023 15 6 -0.000000219 -0.000000065 -0.000000033 16 6 0.000000040 -0.000000779 -0.000000024 17 6 -0.000000775 -0.000000866 -0.000000050 18 6 -0.000001073 -0.000001043 -0.000000071 19 6 -0.000001501 -0.000000678 0.000000007 20 6 -0.000000968 0.000000495 -0.000000126 21 6 -0.000000055 0.000000398 0.000000134 22 6 0.000000353 0.000000211 -0.000000119 23 6 0.000000841 -0.000000670 0.000000216 24 6 0.000000472 -0.000000441 -0.000000072 25 6 0.000000143 -0.000000672 0.000000059 26 6 0.000000544 -0.000000819 0.000000217 27 6 0.000000380 -0.000001206 -0.000000141 28 6 -0.000000363 -0.000000817 -0.000000011 29 6 -0.000000685 -0.000000543 -0.000000290 30 6 -0.000000509 -0.000000109 0.000000016 31 6 -0.000000639 -0.000000824 0.000000202 32 1 0.000000995 0.000000875 0.000000051 33 1 -0.000000659 0.000001781 -0.000000139 34 1 0.000000542 -0.000000843 0.000000065 35 1 -0.000001521 -0.000001392 -0.000000087 36 1 -0.000000417 0.000000781 -0.000000108 37 1 0.000001539 -0.000000779 0.000000123 38 1 0.000001194 -0.000000823 0.000000097 39 1 0.000000702 -0.000001141 0.000000065 40 1 -0.000001310 -0.000000441 -0.000000075 41 1 -0.000000860 -0.000000228 0.000000023 42 1 -0.000000229 0.000001593 -0.000000051 43 1 0.000000472 0.000001732 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000093 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 69 71 118 DE= 1.27D-10 DEPred=-4.00D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00231 0.00269 0.00416 0.00969 0.01024 Eigenvalues --- 0.01323 0.01393 0.01560 0.01721 0.01821 Eigenvalues --- 0.01889 0.01926 0.01966 0.02060 0.02102 Eigenvalues --- 0.02135 0.02156 0.02165 0.02202 0.02207 Eigenvalues --- 0.02219 0.02230 0.02265 0.02316 0.02377 Eigenvalues --- 0.02484 0.02528 0.02598 0.02652 0.02980 Eigenvalues --- 0.03384 0.03601 0.04923 0.05282 0.05475 Eigenvalues --- 0.05759 0.05924 0.06335 0.06880 0.07105 Eigenvalues --- 0.08071 0.08425 0.09228 0.10499 0.12061 Eigenvalues --- 0.13198 0.14962 0.15828 0.15872 0.15954 Eigenvalues --- 0.15998 0.16007 0.16016 0.16065 0.16254 Eigenvalues --- 0.16630 0.17577 0.18771 0.20817 0.20964 Eigenvalues --- 0.22022 0.22530 0.22911 0.23231 0.23869 Eigenvalues --- 0.23932 0.24484 0.24799 0.24949 0.25007 Eigenvalues --- 0.25185 0.25537 0.25967 0.26791 0.28086 Eigenvalues --- 0.30029 0.30108 0.31002 0.31856 0.32921 Eigenvalues --- 0.33330 0.34104 0.34368 0.34925 0.34973 Eigenvalues --- 0.35194 0.35227 0.35321 0.35395 0.35415 Eigenvalues --- 0.35463 0.35601 0.35680 0.35819 0.35932 Eigenvalues --- 0.36084 0.36701 0.36984 0.40589 0.41899 Eigenvalues --- 0.42546 0.43038 0.44537 0.45875 0.46603 Eigenvalues --- 0.46749 0.47615 0.48205 0.49440 0.50228 Eigenvalues --- 0.51092 0.51641 0.52543 0.52802 0.54193 Eigenvalues --- 0.55066 0.56621 0.58127 0.58473 0.61665 Eigenvalues --- 0.64253 0.68053 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.21098308D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45049 0.54951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 -0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 0.00000 1.86612 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0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11953 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 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 0.000028 0.000004 NO Predicted change in Energy=-3.982147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678241 5.265755 7.283586 2 9 0 -1.111020 8.030010 3.892862 3 9 0 3.897588 9.709763 3.962291 4 8 0 3.114829 5.645527 4.846759 5 1 0 3.305216 5.419892 3.914573 6 7 0 5.271669 7.433098 0.934555 7 7 0 4.407488 6.016309 2.458048 8 7 0 4.979564 7.079156 3.073155 9 7 0 2.051301 7.512383 8.467070 10 7 0 -0.486860 9.388496 15.400534 11 6 0 4.606325 6.279159 1.178512 12 6 0 5.483534 7.910205 2.148475 13 6 0 4.950073 7.183747 4.521694 14 6 0 3.545559 6.938737 5.042104 15 6 0 2.435132 8.036271 4.933725 16 6 0 1.072697 7.564829 4.587365 17 6 0 0.123248 8.443640 4.216155 18 6 0 0.363713 9.863861 4.398410 19 6 0 1.651394 10.255465 4.347580 20 6 0 2.672419 9.404193 4.442858 21 6 0 3.087108 7.561447 6.294313 22 6 0 2.307794 6.889501 7.353876 23 6 0 1.028190 5.482479 8.855855 24 6 0 1.325820 6.727915 9.335115 25 6 0 0.937914 7.282064 10.646771 26 6 0 0.400835 6.470001 11.652972 27 6 0 0.030663 7.006973 12.875369 28 6 0 0.199804 8.375834 13.111712 29 6 0 0.742292 9.196090 12.116944 30 6 0 1.107107 8.648733 10.896908 31 6 0 -0.179987 8.936405 14.377757 32 1 0 4.258676 5.613575 0.402079 33 1 0 5.981550 8.834227 2.400703 34 1 0 0.846890 6.508616 4.651994 35 1 0 -0.458148 10.489145 4.741441 36 1 0 3.722830 8.338657 6.706018 37 1 0 0.461561 4.693786 9.328514 38 1 0 0.278774 5.404583 11.491278 39 1 0 -0.383114 6.371496 13.650022 40 1 0 0.873964 10.256045 12.302663 41 1 0 1.528110 9.277135 10.121268 42 1 0 5.324972 8.165692 4.797640 43 1 0 5.599287 6.415105 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188264 0.000000 3 F 5.975425 5.283232 0.000000 4 O 2.854144 4.945046 4.232377 0.000000 5 H 3.744470 5.129944 4.330840 0.977819 0.000000 6 N 7.610538 7.060213 4.029701 4.811726 4.098834 7 N 5.594456 6.047116 4.020491 2.741238 1.921505 8 N 5.649326 6.218622 2.980156 2.945879 2.502915 9 N 2.566544 5.584943 5.341374 4.209857 5.164886 10 N 9.357858 11.604377 12.253979 11.762829 12.730160 11 C 6.846355 6.566674 4.474458 4.010247 3.149166 12 C 6.916845 6.822418 3.007252 4.245029 3.750444 13 C 4.691655 6.152109 2.793101 2.416591 2.487034 14 C 3.363032 4.918879 2.994746 1.376983 1.906825 15 C 3.710860 3.695758 2.425497 2.487008 2.939583 16 C 3.594722 2.338236 3.601592 2.814482 3.168208 17 C 4.682529 1.341278 3.989129 4.144473 4.399877 18 C 5.585230 2.406954 3.564017 5.056086 5.351205 19 C 5.789477 3.576360 2.343421 4.862340 5.128877 20 C 5.117108 4.062670 1.351057 3.806105 4.068681 21 C 2.869454 4.859095 3.272685 2.401444 3.208892 22 C 1.742937 4.996766 4.688728 2.912802 3.870841 23 C 1.715099 5.974733 7.074626 4.522554 5.441050 24 C 2.543793 6.103422 6.661279 4.951511 5.917027 25 C 3.990563 7.097382 7.702964 6.407601 7.375248 26 C 4.708875 8.058451 9.048199 7.373605 8.331925 27 C 6.083946 9.112381 10.084698 8.707709 9.671473 28 C 6.769448 9.317996 9.958156 9.179401 10.147342 29 C 6.299594 8.510584 8.758888 8.431550 9.386541 30 C 4.982653 7.372894 7.549932 7.046595 8.000631 31 C 8.200850 10.565102 11.211896 10.607809 11.575436 32 H 7.357633 6.845317 5.439141 4.589617 3.644751 33 H 7.422601 7.292315 2.747366 4.936505 4.594806 34 H 3.026734 2.593132 4.475465 2.434421 2.787916 35 H 6.189544 2.682102 4.492988 6.019792 6.367412 36 H 3.735860 5.601358 3.072216 3.328582 4.060265 37 H 2.447283 6.568844 8.109418 5.294504 6.158277 38 H 4.436491 8.158451 9.397661 7.228478 8.158802 39 H 6.782578 9.923845 11.104979 9.500531 10.454105 40 H 7.123271 8.923012 8.888336 9.048141 9.982956 41 H 4.915908 6.878472 6.613213 6.597477 7.520605 42 H 5.280928 6.500694 2.262607 3.352369 3.521170 43 H 4.705705 6.982305 3.837329 2.602947 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625571 6.152782 0.000000 10 N 15.692316 14.241988 13.681342 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821256 15.423177 12 C 1.321408 2.200126 1.341515 7.201606 14.609861 13 C 3.610147 2.432271 1.452609 4.906819 12.360030 14 C 4.482835 2.875959 2.439846 3.780511 11.382389 15 C 4.939951 3.754918 3.294225 3.592535 10.950829 16 C 5.567022 4.248850 4.218094 4.001566 11.076218 17 C 6.188402 5.228535 5.172240 4.759717 11.240788 18 C 6.480349 5.909380 5.551302 4.993135 11.045188 19 C 5.720217 5.397853 4.773867 4.965341 11.291216 20 C 4.790564 4.292748 3.550323 4.489879 11.404032 21 C 5.789282 4.341403 3.766942 2.407525 9.951614 22 C 7.091384 5.398176 5.049643 1.301142 8.877149 23 C 9.195597 7.255105 7.183478 2.306171 7.770790 24 C 9.307868 7.569485 7.258468 1.376669 6.866863 25 C 10.636323 8.983054 8.586953 2.458409 5.391225 26 C 11.812579 10.040205 9.744182 3.736385 4.832167 27 C 13.047328 11.342777 10.980904 4.875605 3.509407 28 C 13.224815 11.694978 11.193753 5.074081 2.595322 29 C 12.192999 10.809206 10.209114 4.227287 3.511381 30 C 10.865993 9.435916 8.869645 2.843749 4.834318 31 C 14.584243 13.101578 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574500 16.177880 33 H 2.148647 3.228253 2.129892 7.348124 14.530765 34 H 5.852579 4.211131 4.460632 4.124676 11.207306 35 H 7.527456 6.992464 6.631735 5.388762 10.715807 36 H 6.043900 4.889510 4.045172 2.564768 9.716906 37 H 10.054826 8.032603 8.076625 3.348709 7.733642 38 H 11.852775 9.950866 9.786032 4.090295 5.633830 39 H 13.956600 12.179339 11.879782 5.838750 3.489606 40 H 12.511703 11.286168 10.589258 4.860615 3.493034 41 H 10.090114 8.811853 8.149819 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960689 12.152942 43 H 4.154909 2.790458 2.084615 5.115238 12.454187 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615604 1.517734 0.000000 15 C 4.680079 4.131134 2.687284 1.565048 0.000000 16 C 5.075406 5.052025 3.896612 2.591105 1.482717 17 C 5.831828 5.769967 4.997892 3.828725 2.454722 18 C 6.420092 5.923812 5.313465 4.369764 2.813792 19 C 5.880953 5.002160 4.510770 3.882126 2.425414 20 C 4.915463 3.924100 3.181871 2.683271 1.472572 21 C 5.488506 4.801298 2.599130 1.471724 1.581686 22 C 6.617467 6.182505 3.884518 2.622742 2.681124 23 C 8.507604 8.410285 6.087728 4.796095 4.887171 24 C 8.803026 8.386429 6.042518 4.837523 4.723834 25 C 10.203478 9.658067 7.322818 6.191120 5.953939 26 C 11.288794 10.873982 8.488824 7.335705 7.193041 27 C 12.581051 12.067141 9.696172 8.585988 8.361259 28 C 12.892429 12.178965 9.888102 8.853129 8.484779 29 C 11.961962 11.113202 8.913068 7.937714 7.470578 30 C 10.597481 9.809874 7.586694 6.568779 6.139895 31 C 14.289499 13.516061 11.248614 10.248159 9.840672 32 H 1.080144 3.134436 4.462589 4.877953 5.452575 33 H 3.148550 1.079562 2.878650 4.062503 4.430577 34 H 5.123580 5.452571 4.160396 2.760436 2.221624 35 H 7.487811 6.976961 6.342144 5.359614 3.797977 36 H 5.964513 4.904575 2.758843 2.181699 2.211476 37 H 9.279817 9.333731 7.032224 5.737958 5.863562 38 H 11.218097 10.984336 8.576804 7.390355 7.387636 39 H 13.432855 13.002722 10.603255 9.479055 9.310630 40 H 12.389224 11.395553 9.305760 8.417699 7.852764 41 H 9.921499 9.004405 6.888203 5.944418 5.410457 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901878 3.177161 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725785 4.038867 3.620605 2.644913 22 C 3.104048 4.127091 4.621801 4.560525 3.864020 23 C 4.749544 5.578011 6.285448 6.595022 6.128448 24 C 4.827590 5.531152 5.927130 6.117607 5.736721 25 C 6.067497 6.585268 6.785087 7.002140 6.782365 26 C 7.181424 7.699256 8.009266 8.322402 8.108965 27 C 8.371861 8.778074 8.951624 9.268369 9.156025 28 C 8.607216 8.896145 8.840969 9.080206 9.073058 29 C 7.711339 7.960645 7.756611 7.893780 7.915826 30 C 6.402059 6.755923 6.652792 6.765466 6.683987 31 C 9.965050 10.178061 10.037089 10.280969 10.346848 32 H 5.610211 6.297476 7.014722 6.626616 5.763062 33 H 5.521747 6.145577 6.050708 4.955854 3.930089 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378062 4.351433 3.677938 2.713047 37 H 5.576278 6.349179 7.144591 7.560270 7.137609 38 H 7.277430 7.885903 8.378613 8.743430 8.450245 39 H 9.256090 9.672024 9.916991 10.283962 10.163927 40 H 8.173614 8.321058 7.930409 7.992981 8.107813 41 H 5.810635 6.126885 5.869513 5.857287 5.793957 42 H 4.299662 5.241499 5.259016 4.250280 2.948862 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508899 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315473 7.332217 9.050942 9.467974 10.897937 33 H 5.015771 6.466248 8.799941 8.613851 9.790051 34 H 2.970562 3.095073 4.331082 4.712652 6.045151 35 H 4.853006 5.237622 6.648632 6.199293 6.863474 36 H 1.085218 2.126523 4.476677 3.905419 4.939805 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737267 4.031204 2.675346 2.145878 42 H 2.759198 4.155282 6.490845 6.216839 7.364740 43 H 3.071435 4.103669 6.084774 6.131408 7.412094 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243890 13.624951 12.745095 11.370400 33 H 11.060670 12.184849 12.180494 11.044732 9.796943 34 H 7.015279 8.278797 8.687465 7.934667 6.606569 35 H 8.041183 8.861448 8.657969 7.583607 6.612633 36 H 6.244988 7.312070 7.310678 6.236739 4.949920 37 H 2.926043 4.256370 5.285696 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727386 9.769099 8.696832 7.431337 43 H 8.483143 9.704617 9.981027 9.093779 7.780788 31 32 33 34 35 31 C 0.000000 32 H 15.035375 0.000000 33 H 13.469402 4.163579 0.000000 34 H 10.076660 5.522967 6.069720 0.000000 35 H 9.764577 8.052929 7.048937 4.189956 0.000000 36 H 8.628143 6.888603 4.887038 3.979836 5.095560 37 H 6.626178 9.743990 9.777939 5.031096 7.448039 38 H 4.584320 11.783617 11.265996 6.951075 8.482696 39 H 2.673876 14.058046 13.157552 9.082743 9.814453 40 H 2.675496 13.214867 11.231999 8.519195 7.681207 41 H 4.599063 10.739660 8.923924 6.167796 5.861462 42 H 11.075974 5.193385 2.573585 4.777063 6.232661 43 H 11.342370 4.808175 3.534762 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283898 0.000000 39 H 8.303475 4.712071 2.456256 0.000000 40 H 6.566190 6.320946 4.954723 4.299458 0.000000 41 H 4.166710 4.772114 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825679 10.684851 8.972536 43 H 3.210385 6.966714 8.492593 10.558904 9.547292 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177262 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241893 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2927262338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2586310089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000044 0.000028 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2647 639. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001177 -0.000000357 0.000000148 2 9 0.000000048 -0.000001706 0.000000103 3 9 -0.000000905 0.000000769 -0.000000157 4 8 0.000000882 0.000000366 0.000000095 5 1 0.000001092 0.000000544 0.000000055 6 7 0.000000086 0.000001442 -0.000000019 7 7 0.000000738 0.000001053 0.000000073 8 7 0.000000319 0.000001328 -0.000000082 9 7 -0.000000037 0.000000075 0.000000112 10 7 -0.000000859 -0.000001117 -0.000000085 11 6 0.000000560 0.000001050 0.000000008 12 6 -0.000000243 0.000001568 0.000000022 13 6 0.000000172 0.000001357 -0.000000111 14 6 0.000000439 0.000000581 -0.000000017 15 6 0.000000111 0.000000030 0.000000033 16 6 -0.000000139 -0.000000729 -0.000000068 17 6 -0.000001047 -0.000000897 -0.000000152 18 6 -0.000000779 -0.000000885 -0.000000003 19 6 -0.000001545 -0.000000771 0.000000005 20 6 -0.000001403 0.000000696 -0.000000136 21 6 0.000000070 0.000000467 -0.000000002 22 6 0.000000317 0.000000092 0.000000086 23 6 0.000001085 -0.000000545 0.000000094 24 6 0.000000515 -0.000000412 -0.000000132 25 6 0.000000185 -0.000000546 0.000000026 26 6 0.000000582 -0.000000792 0.000000124 27 6 0.000000334 -0.000000922 0.000000001 28 6 -0.000000363 -0.000000863 -0.000000009 29 6 -0.000000769 -0.000000580 -0.000000034 30 6 -0.000000485 -0.000000342 -0.000000023 31 6 -0.000000624 -0.000000960 0.000000020 32 1 0.000000932 0.000000888 0.000000016 33 1 -0.000000637 0.000001800 -0.000000093 34 1 0.000000526 -0.000000967 0.000000060 35 1 -0.000001506 -0.000001457 -0.000000047 36 1 -0.000000362 0.000000846 -0.000000028 37 1 0.000001550 -0.000000766 0.000000086 38 1 0.000001164 -0.000000827 0.000000075 39 1 0.000000665 -0.000001101 0.000000033 40 1 -0.000001308 -0.000000488 -0.000000068 41 1 -0.000000810 -0.000000239 -0.000000023 42 1 -0.000000275 0.000001600 -0.000000027 43 1 0.000000545 0.000001714 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000075 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 69 71 119 DE= -7.23D-11 DEPred=-3.98D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00268 0.00398 0.00908 0.01025 Eigenvalues --- 0.01324 0.01425 0.01537 0.01687 0.01820 Eigenvalues --- 0.01879 0.01930 0.01966 0.02053 0.02102 Eigenvalues --- 0.02135 0.02155 0.02165 0.02202 0.02208 Eigenvalues --- 0.02215 0.02232 0.02247 0.02277 0.02377 Eigenvalues --- 0.02483 0.02528 0.02590 0.02650 0.02898 Eigenvalues --- 0.03162 0.03560 0.04978 0.05362 0.05368 Eigenvalues --- 0.05764 0.06036 0.06360 0.06941 0.07190 Eigenvalues --- 0.08005 0.08333 0.09214 0.10585 0.12193 Eigenvalues --- 0.13259 0.14851 0.15849 0.15869 0.15937 Eigenvalues --- 0.15998 0.16007 0.16015 0.16065 0.16282 Eigenvalues --- 0.16590 0.17563 0.18883 0.20487 0.21033 Eigenvalues --- 0.22022 0.22446 0.22898 0.22947 0.23859 Eigenvalues --- 0.23927 0.24457 0.24809 0.24961 0.25007 Eigenvalues --- 0.25250 0.25523 0.25968 0.26770 0.28142 Eigenvalues --- 0.30079 0.30235 0.31006 0.31837 0.32973 Eigenvalues --- 0.33337 0.34108 0.34322 0.34937 0.34970 Eigenvalues --- 0.35163 0.35199 0.35312 0.35394 0.35416 Eigenvalues --- 0.35462 0.35605 0.35689 0.35798 0.35962 Eigenvalues --- 0.36095 0.36701 0.36889 0.40426 0.41836 Eigenvalues --- 0.42549 0.43372 0.44577 0.45871 0.46490 Eigenvalues --- 0.46630 0.47665 0.48255 0.49390 0.50109 Eigenvalues --- 0.50992 0.51711 0.52571 0.52768 0.54144 Eigenvalues --- 0.55147 0.56603 0.58141 0.58515 0.61670 Eigenvalues --- 0.64240 0.68378 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.59494016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62290 0.37710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000010 0.000004 NO Predicted change in Energy=-1.156132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678254 5.265750 7.283589 2 9 0 -1.111026 8.030011 3.892887 3 9 0 3.897581 9.709761 3.962278 4 8 0 3.114832 5.645525 4.846757 5 1 0 3.305216 5.419892 3.914570 6 7 0 5.271670 7.433097 0.934550 7 7 0 4.407484 6.016312 2.458044 8 7 0 4.979563 7.079157 3.073150 9 7 0 2.051305 7.512383 8.467068 10 7 0 -0.486875 9.388503 15.400524 11 6 0 4.606322 6.279161 1.178508 12 6 0 5.483537 7.910204 2.148470 13 6 0 4.950075 7.183749 4.521689 14 6 0 3.545562 6.938736 5.042102 15 6 0 2.435134 8.036269 4.933726 16 6 0 1.072697 7.564827 4.587372 17 6 0 0.123245 8.443639 4.216173 18 6 0 0.363711 9.863860 4.398432 19 6 0 1.651392 10.255462 4.347592 20 6 0 2.672418 9.404192 4.442858 21 6 0 3.087114 7.561445 6.294313 22 6 0 2.307801 6.889499 7.353876 23 6 0 1.028201 5.482475 8.855857 24 6 0 1.325825 6.727913 9.335115 25 6 0 0.937915 7.282064 10.646768 26 6 0 0.400826 6.470003 11.652966 27 6 0 0.030650 7.006977 12.875362 28 6 0 0.199797 8.375837 13.111706 29 6 0 0.742295 9.196090 12.116941 30 6 0 1.107113 8.648732 10.896906 31 6 0 -0.179999 8.936410 14.377748 32 1 0 4.258670 5.613577 0.402075 33 1 0 5.981555 8.834224 2.400698 34 1 0 0.846891 6.508614 4.651999 35 1 0 -0.458146 10.489143 4.741473 36 1 0 3.722836 8.338655 6.706017 37 1 0 0.461575 4.693781 9.328518 38 1 0 0.278760 5.404586 11.491272 39 1 0 -0.383134 6.371502 13.650013 40 1 0 0.873971 10.256045 12.302661 41 1 0 1.528123 9.277132 10.121270 42 1 0 5.324971 8.165694 4.797635 43 1 0 5.599290 6.415108 4.949475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188264 0.000000 3 F 5.975429 5.283230 0.000000 4 O 2.854144 4.945050 4.232377 0.000000 5 H 3.744470 5.129949 4.330837 0.977818 0.000000 6 N 7.610540 7.060231 4.029696 4.811728 4.098835 7 N 5.594455 6.047124 4.020484 2.741237 1.921504 8 N 5.649326 6.218630 2.980153 2.945879 2.502916 9 N 2.566544 5.584927 5.341381 4.209858 5.164886 10 N 9.357858 11.604343 12.253985 11.762830 12.730160 11 C 6.846356 6.566688 4.474451 4.010247 3.149167 12 C 6.916846 6.822433 3.007251 4.245031 3.750446 13 C 4.691654 6.152113 2.793103 2.416592 2.487035 14 C 3.363032 4.918880 2.994748 1.376983 1.906825 15 C 3.710862 3.695759 2.425498 2.487008 2.939583 16 C 3.594724 2.338236 3.601591 2.814483 3.168209 17 C 4.682529 1.341278 3.989128 4.144475 4.399881 18 C 5.585228 2.406954 3.564017 5.056087 5.351208 19 C 5.789476 3.576359 2.343421 4.862339 5.128877 20 C 5.117110 4.062670 1.351057 3.806105 4.068681 21 C 2.869454 4.859092 3.272691 2.401444 3.208892 22 C 1.742937 4.996758 4.688733 2.912802 3.870841 23 C 1.715099 5.974722 7.074631 4.522554 5.441050 24 C 2.543793 6.103404 6.661285 4.951511 5.917027 25 C 3.990563 7.097359 7.702970 6.407601 7.375249 26 C 4.708875 8.058421 9.048205 7.373607 8.331926 27 C 6.083946 9.112348 10.084705 8.707711 9.671474 28 C 6.769448 9.317965 9.958162 9.179402 10.147342 29 C 6.299594 8.510559 8.758894 8.431550 9.386540 30 C 4.982653 7.372872 7.549938 7.046594 8.000630 31 C 8.200850 10.565069 11.211902 10.607810 11.575436 32 H 7.357633 6.845331 5.439132 4.589617 3.644751 33 H 7.422603 7.292331 2.747371 4.936508 4.594808 34 H 3.026738 2.593133 4.475463 2.434422 2.787917 35 H 6.189539 2.682104 4.492988 6.019792 6.367414 36 H 3.735860 5.601355 3.072226 3.328583 4.060266 37 H 2.447282 6.568835 8.109422 5.294504 6.158276 38 H 4.436491 8.158420 9.397667 7.228481 8.158804 39 H 6.782578 9.923809 11.104986 9.500533 10.454106 40 H 7.123271 8.922989 8.888342 9.048141 9.982955 41 H 4.915908 6.878457 6.613220 6.597476 7.520603 42 H 5.280927 6.500695 2.262611 3.352369 3.521170 43 H 4.705702 6.982308 3.837332 2.602948 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625571 6.152783 0.000000 10 N 15.692318 14.241988 13.681344 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821257 15.423177 12 C 1.321408 2.200126 1.341515 7.201609 14.609864 13 C 3.610147 2.432271 1.452609 4.906821 12.360033 14 C 4.482837 2.875958 2.439847 3.780512 11.382390 15 C 4.939955 3.754916 3.294226 3.592533 10.950824 16 C 5.567031 4.248852 4.218098 4.001558 11.076205 17 C 6.188418 5.228541 5.172247 4.759702 11.240762 18 C 6.480366 5.909385 5.551309 4.993118 11.045157 19 C 5.720228 5.397855 4.773871 4.965330 11.291196 20 C 4.790569 4.292747 3.550325 4.489876 11.404026 21 C 5.789284 4.341402 3.766942 2.407525 9.951614 22 C 7.091387 5.398176 5.049644 1.301142 8.877149 23 C 9.195599 7.255104 7.183478 2.306171 7.770791 24 C 9.307871 7.569485 7.258469 1.376669 6.866863 25 C 10.636326 8.983053 8.586954 2.458409 5.391225 26 C 11.812583 10.040206 9.744186 3.736386 4.832167 27 C 13.047331 11.342778 10.980907 4.875606 3.509408 28 C 13.224817 11.694978 11.193755 5.074081 2.595322 29 C 12.193000 10.809205 10.209114 4.227287 3.511381 30 C 10.865995 9.435915 8.869645 2.843748 4.834318 31 C 14.584245 13.101577 12.564411 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574500 16.177878 33 H 2.148647 3.228253 2.129892 7.348128 14.530771 34 H 5.852586 4.211131 4.460635 4.124672 11.207296 35 H 7.527474 6.992469 6.631741 5.388739 10.715764 36 H 6.043902 4.889509 4.045173 2.564770 9.716908 37 H 10.054828 8.032602 8.076625 3.348709 7.733643 38 H 11.852779 9.950868 9.786037 4.090297 5.633830 39 H 13.956603 12.179341 11.879786 5.838751 3.489606 40 H 12.511703 11.286166 10.589257 4.860614 3.493034 41 H 10.090115 8.811850 8.149817 2.474760 5.651827 42 H 3.932297 3.306859 2.067297 4.960691 12.152945 43 H 4.154908 2.790461 2.084615 5.115239 12.454192 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615606 1.517734 0.000000 15 C 4.680079 4.131138 2.687283 1.565047 0.000000 16 C 5.075411 5.052033 3.896613 2.591106 1.482718 17 C 5.831839 5.769981 4.997895 3.828726 2.454723 18 C 6.420103 5.923826 5.313466 4.369764 2.813792 19 C 5.880959 5.002171 4.510770 3.882125 2.425413 20 C 4.915464 3.924106 3.181871 2.683271 1.472572 21 C 5.488506 4.801301 2.599129 1.471724 1.581686 22 C 6.617468 6.182507 3.884518 2.622742 2.681124 23 C 8.507604 8.410287 6.087728 4.796095 4.887170 24 C 8.803026 8.386432 6.042519 4.837523 4.723831 25 C 10.203478 9.658070 7.322820 6.191121 5.953935 26 C 11.288795 10.873986 8.488829 7.335707 7.193038 27 C 12.581052 12.067146 9.696177 8.585990 8.361254 28 C 12.892429 12.178968 9.888105 8.853130 8.484775 29 C 11.961961 11.113204 8.913069 7.937714 7.470574 30 C 10.597481 9.809875 7.586694 6.568778 6.139892 31 C 14.289499 13.516064 11.248617 10.248160 9.840668 32 H 1.080144 3.134436 4.462589 4.877953 5.452575 33 H 3.148550 1.079562 2.878650 4.062506 4.430583 34 H 5.123583 5.452577 4.160397 2.760436 2.221624 35 H 7.487824 6.976975 6.342144 5.359612 3.797976 36 H 5.964513 4.904577 2.758843 2.181699 2.211477 37 H 9.279817 9.333733 7.032224 5.737958 5.863562 38 H 11.218100 10.984342 8.576811 7.390358 7.387632 39 H 13.432856 13.002727 10.603262 9.479057 9.310625 40 H 12.389222 11.395554 9.305759 8.417698 7.852760 41 H 9.921498 9.004406 6.888201 5.944417 5.410455 42 H 4.144098 2.666176 1.086697 2.175198 2.895934 43 H 3.901879 3.177160 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640366 3.725782 4.038862 3.620601 2.644914 22 C 3.104045 4.127084 4.621792 4.560518 3.864020 23 C 4.749540 5.578002 6.285438 6.595015 6.128448 24 C 4.827583 5.531137 5.927113 6.117596 5.736720 25 C 6.067488 6.585249 6.785064 7.002126 6.782362 26 C 7.181412 7.699233 8.009240 8.322386 8.108961 27 C 8.371848 8.778049 8.951596 9.268351 9.156020 28 C 8.607204 8.896121 8.840941 9.080188 9.073053 29 C 7.711329 7.960625 7.756587 7.893764 7.915822 30 C 6.402051 6.755906 6.652771 6.765452 6.683984 31 C 9.965037 10.178035 10.037059 10.280950 10.346842 32 H 5.610215 6.297487 7.014733 6.626621 5.763062 33 H 5.521757 6.145592 6.050724 4.955868 3.930098 34 H 1.082012 2.111381 3.399329 3.844315 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378059 4.351427 3.677934 2.713049 37 H 5.576275 6.349172 7.144582 7.560264 7.137610 38 H 7.277418 7.885880 8.378587 8.743413 8.450241 39 H 9.256075 9.671996 9.916960 10.283943 10.163921 40 H 8.173605 8.321039 7.930385 7.992966 8.107809 41 H 5.810630 6.126872 5.869496 5.857276 5.793955 42 H 4.299662 5.241499 5.259015 4.250277 2.948861 43 H 4.684338 5.885554 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780041 2.421865 28 C 7.448268 6.309159 5.212491 4.271561 2.795904 29 C 6.486390 5.518873 4.950491 3.764434 2.421399 30 C 5.127033 4.133958 3.767930 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315473 7.332218 9.050942 9.467974 10.897936 33 H 5.015774 6.466251 8.799944 8.613855 9.790056 34 H 2.970563 3.095072 4.331080 4.712647 6.045144 35 H 4.852998 5.237609 6.648617 6.199270 6.863444 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288663 4.841489 2.741011 2.737983 2.161618 39 H 8.219788 6.866643 5.076039 4.654666 3.404963 40 H 6.946878 6.154670 5.889925 4.632301 3.404502 41 H 4.474330 3.737265 4.031205 2.675346 2.145878 42 H 2.759197 4.155281 6.490845 6.216841 7.364742 43 H 3.071434 4.103668 6.084774 6.131410 7.412097 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924722 13.243890 13.624950 12.745093 11.370399 33 H 11.060676 12.184855 12.180499 11.044736 9.796946 34 H 7.015270 8.278787 8.687456 7.934660 6.606564 35 H 8.041148 8.861408 8.657930 7.583573 6.612602 36 H 6.244991 7.312074 7.310680 6.236740 4.949920 37 H 2.926042 4.256369 5.285696 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609189 9.727391 9.769102 8.696832 7.431337 43 H 8.483150 9.704625 9.981032 9.093780 7.780788 31 32 33 34 35 31 C 0.000000 32 H 15.035373 0.000000 33 H 13.469407 4.163579 0.000000 34 H 10.076651 5.522969 6.069728 0.000000 35 H 9.764535 8.052942 7.048953 4.189956 0.000000 36 H 8.628145 6.888603 4.887042 3.979837 5.095551 37 H 6.626179 9.743990 9.777942 5.031095 7.448026 38 H 4.584320 11.783618 11.266003 6.951065 8.482661 39 H 2.673877 14.058046 13.157559 9.082732 9.814412 40 H 2.675496 13.214864 11.232002 8.519190 7.681174 41 H 4.599063 10.739658 8.923926 6.167794 5.861437 42 H 11.075977 5.193385 2.573585 4.777063 6.232657 43 H 11.342375 4.808177 3.534758 4.762618 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585521 2.283894 0.000000 39 H 8.303479 4.712070 2.456256 0.000000 40 H 6.566189 6.320947 4.954723 4.299458 0.000000 41 H 4.166707 4.772116 4.293533 4.954555 2.478841 42 H 2.497734 7.499047 8.825686 10.684858 8.972535 43 H 3.210382 6.966714 8.492602 10.558913 9.547292 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177258 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241897 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2929363849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2588411545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2350 1511. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001176 -0.000000089 0.000000031 2 9 -0.000000331 -0.000001812 -0.000000057 3 9 -0.000001179 0.000000795 0.000000040 4 8 0.000000926 0.000000441 0.000000153 5 1 0.000001119 0.000000492 0.000000001 6 7 -0.000000097 0.000001438 -0.000000046 7 7 0.000000862 0.000000975 0.000000025 8 7 0.000000241 0.000001297 -0.000000026 9 7 0.000000169 -0.000000087 -0.000000035 10 7 -0.000000794 -0.000001160 -0.000000047 11 6 0.000000703 0.000001039 0.000000010 12 6 -0.000000233 0.000001615 0.000000012 13 6 0.000000093 0.000001383 0.000000014 14 6 0.000000419 0.000000828 0.000000042 15 6 -0.000000453 0.000000079 -0.000000136 16 6 0.000000072 -0.000000662 0.000000087 17 6 -0.000000340 -0.000001034 0.000000053 18 6 -0.000001328 -0.000001218 -0.000000144 19 6 -0.000001312 -0.000000153 -0.000000131 20 6 -0.000000811 -0.000000003 0.000000032 21 6 -0.000000021 0.000000368 0.000000102 22 6 0.000000418 0.000000111 -0.000000099 23 6 0.000001036 -0.000000555 0.000000092 24 6 0.000000450 -0.000000354 0.000000076 25 6 0.000000157 -0.000000527 0.000000063 26 6 0.000000638 -0.000000765 0.000000054 27 6 0.000000402 -0.000000995 0.000000023 28 6 -0.000000303 -0.000000862 -0.000000068 29 6 -0.000000774 -0.000000544 -0.000000099 30 6 -0.000000562 -0.000000399 -0.000000040 31 6 -0.000000700 -0.000000875 0.000000099 32 1 0.000000989 0.000000886 0.000000040 33 1 -0.000000692 0.000001832 -0.000000099 34 1 0.000000558 -0.000000654 0.000000058 35 1 -0.000001529 -0.000001364 -0.000000097 36 1 -0.000000417 0.000000771 -0.000000095 37 1 0.000001487 -0.000000814 0.000000113 38 1 0.000001192 -0.000000836 0.000000093 39 1 0.000000720 -0.000001122 0.000000093 40 1 -0.000001346 -0.000000485 -0.000000070 41 1 -0.000000880 -0.000000216 -0.000000052 42 1 -0.000000309 0.000001529 -0.000000059 43 1 0.000000582 0.000001704 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000082 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 69 71 120 DE= 2.82D-11 DEPred=-1.16D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00313 0.00419 0.00994 0.01045 Eigenvalues --- 0.01321 0.01398 0.01557 0.01727 0.01821 Eigenvalues --- 0.01890 0.01932 0.01966 0.02059 0.02103 Eigenvalues --- 0.02135 0.02156 0.02165 0.02202 0.02207 Eigenvalues --- 0.02219 0.02231 0.02267 0.02308 0.02379 Eigenvalues --- 0.02484 0.02529 0.02598 0.02648 0.02988 Eigenvalues --- 0.03491 0.03718 0.04927 0.05258 0.05576 Eigenvalues --- 0.05766 0.05950 0.06357 0.06871 0.07109 Eigenvalues --- 0.08090 0.08393 0.09236 0.10516 0.12031 Eigenvalues --- 0.13186 0.15055 0.15813 0.15869 0.15958 Eigenvalues --- 0.15998 0.16007 0.16018 0.16060 0.16244 Eigenvalues --- 0.16605 0.17565 0.18786 0.20803 0.20983 Eigenvalues --- 0.22023 0.22550 0.22912 0.23319 0.23866 Eigenvalues --- 0.23940 0.24481 0.24833 0.24949 0.25006 Eigenvalues --- 0.25194 0.25570 0.25969 0.26816 0.28140 Eigenvalues --- 0.30106 0.30146 0.31004 0.31689 0.32981 Eigenvalues --- 0.33364 0.34086 0.34343 0.34927 0.34977 Eigenvalues --- 0.35196 0.35259 0.35328 0.35397 0.35416 Eigenvalues --- 0.35463 0.35610 0.35686 0.35801 0.35954 Eigenvalues --- 0.36089 0.36699 0.36921 0.40506 0.42005 Eigenvalues --- 0.42534 0.42969 0.44552 0.45877 0.46615 Eigenvalues --- 0.46801 0.47651 0.48242 0.49512 0.50135 Eigenvalues --- 0.51190 0.51672 0.52475 0.52803 0.54129 Eigenvalues --- 0.54808 0.56599 0.58038 0.58407 0.61651 Eigenvalues --- 0.64241 0.68073 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.60143906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33584 0.66416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.534802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678246 5.265753 7.283587 2 9 0 -1.111022 8.030012 3.892870 3 9 0 3.897586 9.709762 3.962287 4 8 0 3.114830 5.645526 4.846759 5 1 0 3.305215 5.419893 3.914572 6 7 0 5.271668 7.433098 0.934553 7 7 0 4.407485 6.016310 2.458046 8 7 0 4.979564 7.079156 3.073153 9 7 0 2.051302 7.512384 8.467069 10 7 0 -0.486867 9.388499 15.400530 11 6 0 4.606322 6.279160 1.178511 12 6 0 5.483536 7.910204 2.148473 13 6 0 4.950074 7.183747 4.521692 14 6 0 3.545560 6.938737 5.042104 15 6 0 2.435133 8.036270 4.933725 16 6 0 1.072697 7.564828 4.587367 17 6 0 0.123247 8.443641 4.216161 18 6 0 0.363713 9.863861 4.398418 19 6 0 1.651394 10.255464 4.347585 20 6 0 2.672420 9.404193 4.442858 21 6 0 3.087111 7.561446 6.294313 22 6 0 2.307796 6.889501 7.353876 23 6 0 1.028195 5.482477 8.855855 24 6 0 1.325822 6.727915 9.335115 25 6 0 0.937914 7.282064 10.646770 26 6 0 0.400834 6.470001 11.652970 27 6 0 0.030660 7.006974 12.875367 28 6 0 0.199800 8.375835 13.111710 29 6 0 0.742290 9.196090 12.116943 30 6 0 1.107107 8.648733 10.896907 31 6 0 -0.179992 8.936406 14.377753 32 1 0 4.258671 5.613576 0.402077 33 1 0 5.981553 8.834224 2.400701 34 1 0 0.846891 6.508616 4.651995 35 1 0 -0.458146 10.489145 4.741454 36 1 0 3.722832 8.338657 6.706018 37 1 0 0.461567 4.693784 9.328516 38 1 0 0.278773 5.404583 11.491277 39 1 0 -0.383118 6.371497 13.650020 40 1 0 0.873962 10.256045 12.302661 41 1 0 1.528111 9.277134 10.121268 42 1 0 5.324973 8.165692 4.797638 43 1 0 5.599288 6.415105 4.949478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188265 0.000000 3 F 5.975427 5.283232 0.000000 4 O 2.854143 4.945048 4.232377 0.000000 5 H 3.744469 5.129945 4.330839 0.977819 0.000000 6 N 7.610539 7.060218 4.029699 4.811727 4.098835 7 N 5.594455 6.047117 4.020488 2.741238 1.921504 8 N 5.649326 6.218625 2.980155 2.945879 2.502915 9 N 2.566544 5.584938 5.341377 4.209857 5.164886 10 N 9.357858 11.604365 12.253981 11.762829 12.730159 11 C 6.846355 6.566677 4.474455 4.010247 3.149167 12 C 6.916845 6.822423 3.007252 4.245030 3.750445 13 C 4.691655 6.152110 2.793102 2.416591 2.487034 14 C 3.363032 4.918879 2.994747 1.376983 1.906825 15 C 3.710861 3.695759 2.425498 2.487008 2.939583 16 C 3.594724 2.338236 3.601592 2.814482 3.168207 17 C 4.682530 1.341278 3.989129 4.144474 4.399878 18 C 5.585230 2.406954 3.564017 5.056086 5.351205 19 C 5.789477 3.576359 2.343421 4.862340 5.128876 20 C 5.117109 4.062670 1.351057 3.806105 4.068681 21 C 2.869454 4.859094 3.272687 2.401444 3.208892 22 C 1.742937 4.996763 4.688730 2.912802 3.870840 23 C 1.715099 5.974730 7.074628 4.522553 5.441050 24 C 2.543793 6.103416 6.661282 4.951511 5.917027 25 C 3.990563 7.097374 7.702967 6.407601 7.375248 26 C 4.708875 8.058442 9.048201 7.373605 8.331925 27 C 6.083946 9.112371 10.084701 8.707709 9.671473 28 C 6.769448 9.317985 9.958159 9.179401 10.147342 29 C 6.299594 8.510574 8.758891 8.431549 9.386540 30 C 4.982653 7.372885 7.549935 7.046594 8.000630 31 C 8.200850 10.565091 11.211899 10.607809 11.575436 32 H 7.357632 6.845319 5.439137 4.589617 3.644751 33 H 7.422602 7.292321 2.747369 4.936507 4.594807 34 H 3.026737 2.593132 4.475464 2.434421 2.787915 35 H 6.189542 2.682103 4.492988 6.019791 6.367412 36 H 3.735860 5.601357 3.072219 3.328583 4.060266 37 H 2.447283 6.568843 8.109420 5.294504 6.158276 38 H 4.436491 8.158443 9.397663 7.228478 8.158802 39 H 6.782578 9.923834 11.104982 9.500531 10.454104 40 H 7.123271 8.923002 8.888339 9.048141 9.982956 41 H 4.915908 6.878464 6.613216 6.597477 7.520604 42 H 5.280928 6.500695 2.262609 3.352369 3.521170 43 H 4.705703 6.982306 3.837330 2.602947 2.706335 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625571 6.152783 0.000000 10 N 15.692317 14.241988 13.681343 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821256 15.423177 12 C 1.321408 2.200126 1.341515 7.201607 14.609863 13 C 3.610147 2.432271 1.452609 4.906820 12.360032 14 C 4.482835 2.875959 2.439846 3.780511 11.382390 15 C 4.939952 3.754916 3.294225 3.592535 10.950827 16 C 5.567024 4.248850 4.218095 4.001563 11.076214 17 C 6.188407 5.228536 5.172243 4.759712 11.240779 18 C 6.480355 5.909381 5.551305 4.993128 11.045176 19 C 5.720220 5.397853 4.773868 4.965337 11.291208 20 C 4.790565 4.292747 3.550324 4.489878 11.404030 21 C 5.789282 4.341402 3.766942 2.407525 9.951614 22 C 7.091385 5.398176 5.049644 1.301142 8.877149 23 C 9.195598 7.255105 7.183478 2.306171 7.770790 24 C 9.307869 7.569485 7.258469 1.376669 6.866863 25 C 10.636324 8.983053 8.586954 2.458409 5.391225 26 C 11.812580 10.040205 9.744183 3.736385 4.832167 27 C 13.047329 11.342777 10.980905 4.875605 3.509408 28 C 13.224815 11.694978 11.193755 5.074081 2.595322 29 C 12.193000 10.809206 10.209115 4.227287 3.511381 30 C 10.865994 9.435916 8.869646 2.843748 4.834318 31 C 14.584244 13.101577 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574499 16.177879 33 H 2.148647 3.228253 2.129892 7.348126 14.530769 34 H 5.852580 4.211129 4.460633 4.124675 11.207303 35 H 7.527462 6.992465 6.631737 5.388752 10.715790 36 H 6.043901 4.889510 4.045173 2.564769 9.716907 37 H 10.054826 8.032602 8.076625 3.348709 7.733642 38 H 11.852776 9.950866 9.786033 4.090295 5.633830 39 H 13.956601 12.179339 11.879784 5.838750 3.489606 40 H 12.511704 11.286167 10.589259 4.860615 3.493034 41 H 10.090115 8.811852 8.149820 2.474762 5.651827 42 H 3.932297 3.306859 2.067297 4.960691 12.152944 43 H 4.154909 2.790459 2.084615 5.115239 12.454189 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615604 1.517734 0.000000 15 C 4.680078 4.131135 2.687284 1.565047 0.000000 16 C 5.075406 5.052027 3.896612 2.591106 1.482718 17 C 5.831831 5.769972 4.997893 3.828726 2.454723 18 C 6.420095 5.923818 5.313466 4.369764 2.813792 19 C 5.880954 5.002164 4.510770 3.882126 2.425413 20 C 4.915463 3.924102 3.181871 2.683271 1.472572 21 C 5.488506 4.801299 2.599130 1.471724 1.581686 22 C 6.617467 6.182506 3.884518 2.622742 2.681124 23 C 8.507604 8.410285 6.087728 4.796095 4.887171 24 C 8.803025 8.386430 6.042519 4.837523 4.723833 25 C 10.203478 9.658068 7.322819 6.191121 5.953938 26 C 11.288794 10.873984 8.488826 7.335706 7.193041 27 C 12.581051 12.067143 9.696174 8.585989 8.361258 28 C 12.892429 12.178967 9.888103 8.853130 8.484778 29 C 11.961961 11.113204 8.913069 7.937715 7.470577 30 C 10.597481 9.809875 7.586695 6.568779 6.139894 31 C 14.289499 13.516063 11.248616 10.248160 9.840671 32 H 1.080144 3.134436 4.462589 4.877953 5.452574 33 H 3.148550 1.079562 2.878650 4.062504 4.430580 34 H 5.123580 5.452573 4.160396 2.760436 2.221624 35 H 7.487815 6.976967 6.342144 5.359613 3.797977 36 H 5.964513 4.904576 2.758844 2.181699 2.211476 37 H 9.279817 9.333732 7.032224 5.737958 5.863563 38 H 11.218097 10.984338 8.576806 7.390356 7.387635 39 H 13.432854 13.002724 10.603257 9.479056 9.310629 40 H 12.389223 11.395555 9.305761 8.417699 7.852762 41 H 9.921499 9.004407 6.888204 5.944419 5.410456 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901879 3.177161 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725784 4.038865 3.620603 2.644914 22 C 3.104048 4.127089 4.621798 4.560522 3.864020 23 C 4.749544 5.578009 6.285444 6.595020 6.128448 24 C 4.827588 5.531147 5.927123 6.117602 5.736721 25 C 6.067494 6.585262 6.785078 7.002135 6.782364 26 C 7.181421 7.699249 8.009257 8.322397 8.108964 27 C 8.371857 8.778066 8.951614 9.268363 9.156023 28 C 8.607212 8.896137 8.840958 9.080199 9.073056 29 C 7.711335 7.960637 7.756601 7.893774 7.915824 30 C 6.402056 6.755916 6.652783 6.765460 6.683986 31 C 9.965045 10.178052 10.037077 10.280962 10.346846 32 H 5.610210 6.297478 7.014725 6.626616 5.763061 33 H 5.521751 6.145584 6.050715 4.955861 3.930093 34 H 1.082012 2.111381 3.399329 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480044 4.378061 4.351430 3.677936 2.713047 37 H 5.576278 6.349178 7.144588 7.560268 7.137610 38 H 7.277427 7.885897 8.378605 8.743424 8.450244 39 H 9.256086 9.672015 9.916980 10.283955 10.163926 40 H 8.173610 8.321049 7.930398 7.992974 8.107811 41 H 5.810633 6.126878 5.869504 5.857281 5.793955 42 H 4.299662 5.241500 5.259016 4.250279 2.948863 43 H 4.684337 5.885553 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508900 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133959 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315472 7.332217 9.050941 9.467973 10.897936 33 H 5.015773 6.466250 8.799943 8.613854 9.790054 34 H 2.970563 3.095074 4.331082 4.712651 6.045149 35 H 4.853003 5.237616 6.648626 6.199283 6.863462 36 H 1.085218 2.126523 4.476677 3.905419 4.939806 37 H 4.931871 3.482662 1.080052 2.210128 2.943449 38 H 6.288661 4.841487 2.741012 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154671 5.889924 4.632301 3.404502 41 H 4.474332 3.737266 4.031204 2.675347 2.145878 42 H 2.759198 4.155282 6.490845 6.216840 7.364742 43 H 3.071435 4.103669 6.084774 6.131408 7.412095 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924721 13.243889 13.624950 12.745094 11.370399 33 H 11.060672 12.184852 12.180497 11.044735 9.796946 34 H 7.015277 8.278795 8.687463 7.934665 6.606567 35 H 8.041171 8.861433 8.657954 7.583592 6.612619 36 H 6.244989 7.312072 7.310679 6.236740 4.949921 37 H 2.926042 4.256369 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609186 9.727388 9.769101 8.696834 7.431339 43 H 8.483145 9.704620 9.981030 9.093781 7.780790 31 32 33 34 35 31 C 0.000000 32 H 15.035374 0.000000 33 H 13.469405 4.163579 0.000000 34 H 10.076658 5.522965 6.069723 0.000000 35 H 9.764560 8.052932 7.048944 4.189956 0.000000 36 H 8.628144 6.888603 4.887040 3.979837 5.095556 37 H 6.626178 9.743989 9.777940 5.031097 7.448034 38 H 4.584320 11.783616 11.265998 6.951074 8.482684 39 H 2.673877 14.058045 13.157555 9.082741 9.814439 40 H 2.675496 13.214865 11.232002 8.519193 7.681191 41 H 4.599063 10.739659 8.923927 6.167795 5.861449 42 H 11.075976 5.193385 2.573586 4.777063 6.232660 43 H 11.342373 4.808176 3.534761 4.762617 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585517 2.283897 0.000000 39 H 8.303476 4.712071 2.456256 0.000000 40 H 6.566190 6.320946 4.954723 4.299458 0.000000 41 H 4.166710 4.772114 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825681 10.684854 8.972538 43 H 3.210384 6.966713 8.492595 10.558907 9.547294 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177263 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241895 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2927718530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2586766255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2480 1673. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001255 -0.000000094 0.000000074 2 9 -0.000000398 -0.000001786 -0.000000002 3 9 -0.000001267 0.000000772 -0.000000078 4 8 0.000000980 0.000000463 0.000000074 5 1 0.000001096 0.000000481 0.000000039 6 7 0.000000038 0.000001394 -0.000000032 7 7 0.000000798 0.000001024 0.000000017 8 7 0.000000246 0.000001308 -0.000000018 9 7 0.000000127 -0.000000046 -0.000000126 10 7 -0.000000831 -0.000001145 -0.000000105 11 6 0.000000609 0.000001069 0.000000031 12 6 -0.000000240 0.000001599 -0.000000004 13 6 0.000000122 0.000001376 0.000000006 14 6 0.000000286 0.000000797 0.000000019 15 6 -0.000000404 0.000000078 -0.000000130 16 6 0.000000088 -0.000000601 0.000000010 17 6 -0.000000241 -0.000001287 0.000000082 18 6 -0.000001416 -0.000001049 -0.000000055 19 6 -0.000001259 -0.000000109 -0.000000103 20 6 -0.000000699 -0.000000092 -0.000000000 21 6 -0.000000052 0.000000407 0.000000098 22 6 0.000000434 0.000000106 -0.000000106 23 6 0.000001081 -0.000000566 0.000000080 24 6 0.000000396 -0.000000368 0.000000145 25 6 0.000000180 -0.000000516 0.000000052 26 6 0.000000600 -0.000000749 0.000000013 27 6 0.000000308 -0.000001060 -0.000000032 28 6 -0.000000307 -0.000000873 -0.000000133 29 6 -0.000000680 -0.000000509 -0.000000141 30 6 -0.000000485 -0.000000446 -0.000000020 31 6 -0.000000721 -0.000000833 0.000000290 32 1 0.000000981 0.000000884 0.000000042 33 1 -0.000000680 0.000001825 -0.000000084 34 1 0.000000559 -0.000000612 0.000000027 35 1 -0.000001528 -0.000001379 -0.000000022 36 1 -0.000000410 0.000000758 -0.000000068 37 1 0.000001486 -0.000000823 0.000000131 38 1 0.000001137 -0.000000828 0.000000074 39 1 0.000000640 -0.000001108 0.000000084 40 1 -0.000001296 -0.000000484 -0.000000036 41 1 -0.000000810 -0.000000228 -0.000000027 42 1 -0.000000319 0.000001536 -0.000000055 43 1 0.000000595 0.000001711 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 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 0.000000271 RMS 0.000000064 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 71 121 DE= -1.36D-11 DEPred=-1.53D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00250 0.00308 0.00419 0.00995 0.01044 Eigenvalues --- 0.01321 0.01398 0.01557 0.01727 0.01821 Eigenvalues --- 0.01890 0.01933 0.01966 0.02059 0.02103 Eigenvalues --- 0.02135 0.02156 0.02165 0.02202 0.02207 Eigenvalues --- 0.02219 0.02230 0.02267 0.02309 0.02379 Eigenvalues --- 0.02484 0.02529 0.02598 0.02648 0.02988 Eigenvalues --- 0.03495 0.03710 0.04915 0.05263 0.05575 Eigenvalues --- 0.05768 0.05964 0.06363 0.06875 0.07112 Eigenvalues --- 0.08092 0.08395 0.09238 0.10517 0.12032 Eigenvalues --- 0.13185 0.15072 0.15815 0.15869 0.15960 Eigenvalues --- 0.15998 0.16007 0.16018 0.16060 0.16245 Eigenvalues --- 0.16605 0.17565 0.18807 0.20805 0.20984 Eigenvalues --- 0.22023 0.22555 0.22911 0.23325 0.23866 Eigenvalues --- 0.23940 0.24481 0.24835 0.24949 0.25006 Eigenvalues --- 0.25197 0.25572 0.25969 0.26826 0.28150 Eigenvalues --- 0.30107 0.30147 0.31002 0.31691 0.32982 Eigenvalues --- 0.33365 0.34088 0.34343 0.34927 0.34979 Eigenvalues --- 0.35197 0.35264 0.35329 0.35397 0.35416 Eigenvalues --- 0.35464 0.35610 0.35688 0.35801 0.35954 Eigenvalues --- 0.36089 0.36699 0.36921 0.40508 0.42023 Eigenvalues --- 0.42534 0.42977 0.44552 0.45877 0.46615 Eigenvalues --- 0.46802 0.47651 0.48242 0.49513 0.50135 Eigenvalues --- 0.51190 0.51671 0.52481 0.52803 0.54131 Eigenvalues --- 0.54815 0.56599 0.58045 0.58410 0.61651 Eigenvalues --- 0.64242 0.68090 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.60103284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49579807D-03 Skip linear search -- no minimum in search direction. 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 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.624651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678254 5.265755 7.283585 2 9 0 -1.111035 8.030004 3.892902 3 9 0 3.897566 9.709764 3.962259 4 8 0 3.114836 5.645529 4.846757 5 1 0 3.305227 5.419892 3.914572 6 7 0 5.271677 7.433088 0.934548 7 7 0 4.407502 6.016303 2.458049 8 7 0 4.979567 7.079159 3.073150 9 7 0 2.051305 7.512385 8.467067 10 7 0 -0.486870 9.388499 15.400527 11 6 0 4.606341 6.279145 1.178512 12 6 0 5.483534 7.910205 2.148465 13 6 0 4.950073 7.183759 4.521688 14 6 0 3.545561 6.938741 5.042100 15 6 0 2.435130 8.036270 4.933722 16 6 0 1.072693 7.564825 4.587374 17 6 0 0.123236 8.443635 4.216182 18 6 0 0.363700 9.863857 4.398441 19 6 0 1.651379 10.255461 4.347594 20 6 0 2.672408 9.404193 4.442852 21 6 0 3.087112 7.561450 6.294310 22 6 0 2.307801 6.889503 7.353874 23 6 0 1.028200 5.482478 8.855853 24 6 0 1.325825 6.727916 9.335112 25 6 0 0.937916 7.282064 10.646767 26 6 0 0.400805 6.470008 11.652956 27 6 0 0.030630 7.006980 12.875352 28 6 0 0.199800 8.375836 13.111707 29 6 0 0.742321 9.196085 12.116951 30 6 0 1.107137 8.648728 10.896915 31 6 0 -0.179995 8.936407 14.377750 32 1 0 4.258700 5.613552 0.402082 33 1 0 5.981542 8.834232 2.400689 34 1 0 0.846891 6.508611 4.651999 35 1 0 -0.458157 10.489137 4.741489 36 1 0 3.722832 8.338662 6.706013 37 1 0 0.461574 4.693783 9.328513 38 1 0 0.278719 5.404594 11.491253 39 1 0 -0.383173 6.371507 13.649995 40 1 0 0.874015 10.256036 12.302679 41 1 0 1.528164 9.277125 10.121285 42 1 0 5.324963 8.165709 4.797629 43 1 0 5.599293 6.415125 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975431 5.283227 0.000000 4 O 2.854143 4.945053 4.232377 0.000000 5 H 3.744469 5.129964 4.330836 0.977818 0.000000 6 N 7.610538 7.060253 4.029698 4.811725 4.098832 7 N 5.594454 6.047152 4.020490 2.741237 1.921503 8 N 5.649325 6.218644 2.980155 2.945878 2.502913 9 N 2.566543 5.584918 5.341390 4.209857 5.164887 10 N 9.357859 11.604332 12.253998 11.762830 12.730161 11 C 6.846354 6.566720 4.474456 4.010246 3.149164 12 C 6.916844 6.822445 3.007250 4.245028 3.750442 13 C 4.691654 6.152117 2.793105 2.416592 2.487034 14 C 3.363031 4.918882 2.994750 1.376983 1.906826 15 C 3.710859 3.695759 2.425498 2.487008 2.939587 16 C 3.594716 2.338237 3.601589 2.814485 3.168219 17 C 4.682517 1.341278 3.989126 4.144478 4.399893 18 C 5.585217 2.406954 3.564016 5.056089 5.351218 19 C 5.789468 3.576358 2.343421 4.862340 5.128884 20 C 5.117106 4.062670 1.351057 3.806106 4.068685 21 C 2.869454 4.859088 3.272697 2.401444 3.208894 22 C 1.742937 4.996750 4.688739 2.912802 3.870842 23 C 1.715099 5.974705 7.074636 4.522553 5.441050 24 C 2.543793 6.103390 6.661293 4.951511 5.917028 25 C 3.990563 7.097345 7.702980 6.407601 7.375249 26 C 4.708875 8.058392 9.048214 7.373607 8.331926 27 C 6.083945 9.112321 10.084715 8.707711 9.671475 28 C 6.769448 9.317953 9.958174 9.179402 10.147343 29 C 6.299595 8.510562 8.758907 8.431549 9.386541 30 C 4.982654 7.372877 7.549950 7.046594 8.000631 31 C 8.200851 10.565058 11.211915 10.607810 11.575437 32 H 7.357632 6.845372 5.439138 4.589616 3.644749 33 H 7.422600 7.292334 2.747365 4.936505 4.594804 34 H 3.026731 2.593133 4.475460 2.434424 2.787925 35 H 6.189525 2.682104 4.492988 6.019793 6.367424 36 H 3.735860 5.601351 3.072237 3.328583 4.060266 37 H 2.447283 6.568816 8.109426 5.294503 6.158275 38 H 4.436490 8.158378 9.397675 7.228481 8.158804 39 H 6.782577 9.923773 11.104995 9.500533 10.454106 40 H 7.123272 8.923003 8.888356 9.048140 9.982956 41 H 4.915909 6.878477 6.613233 6.597475 7.520605 42 H 5.280928 6.500694 2.262612 3.352369 3.521169 43 H 4.705704 6.982313 3.837333 2.602951 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625573 6.152783 0.000000 10 N 15.692324 14.241991 13.681345 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423183 12 C 1.321408 2.200126 1.341515 7.201609 14.609867 13 C 3.610147 2.432271 1.452609 4.906818 12.360031 14 C 4.482837 2.875961 2.439847 3.780511 11.382391 15 C 4.939961 3.754926 3.294230 3.592534 10.950827 16 C 5.567041 4.248870 4.218105 4.001556 11.076204 17 C 6.188438 5.228566 5.172259 4.759695 11.240755 18 C 6.480388 5.909410 5.551322 4.993110 11.045149 19 C 5.720247 5.397875 4.773881 4.965326 11.291194 20 C 4.790579 4.292760 3.550331 4.489878 11.404031 21 C 5.789287 4.341406 3.766943 2.407525 9.951615 22 C 7.091388 5.398178 5.049644 1.301142 8.877150 23 C 9.195598 7.255104 7.183477 2.306171 7.770791 24 C 9.307872 7.569486 7.258469 1.376669 6.866864 25 C 10.636328 8.983055 8.586955 2.458409 5.391226 26 C 11.812585 10.040208 9.744188 3.736388 4.832168 27 C 13.047334 11.342780 10.980909 4.875607 3.509408 28 C 13.224821 11.694980 11.193756 5.074081 2.595323 29 C 12.193005 10.809207 10.209112 4.227286 3.511382 30 C 10.865998 9.435917 8.869643 2.843746 4.834319 31 C 14.584251 13.101580 12.564412 6.476320 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177886 33 H 2.148647 3.228253 2.129892 7.348128 14.530773 34 H 5.852591 4.211144 4.460639 4.124672 11.207298 35 H 7.527498 6.992494 6.631753 5.388727 10.715751 36 H 6.043905 4.889512 4.045174 2.564770 9.716909 37 H 10.054826 8.032601 8.076624 3.348709 7.733644 38 H 11.852781 9.950870 9.786041 4.090299 5.633831 39 H 13.956607 12.179343 11.879790 5.838753 3.489606 40 H 12.511708 11.286168 10.589254 4.860612 3.493035 41 H 10.090119 8.811852 8.149813 2.474757 5.651828 42 H 3.932298 3.306859 2.067297 4.960689 12.152945 43 H 4.154908 2.790458 2.084614 5.115233 12.454184 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615605 1.517734 0.000000 15 C 4.680090 4.131139 2.687282 1.565046 0.000000 16 C 5.075429 5.052037 3.896615 2.591106 1.482719 17 C 5.831868 5.769991 4.997897 3.828727 2.454723 18 C 6.420133 5.923837 5.313468 4.369764 2.813792 19 C 5.880984 5.002180 4.510770 3.882125 2.425412 20 C 4.915479 3.924110 3.181870 2.683271 1.472572 21 C 5.488510 4.801301 2.599127 1.471724 1.581686 22 C 6.617470 6.182507 3.884516 2.622742 2.681123 23 C 8.507604 8.410286 6.087728 4.796094 4.887168 24 C 8.803028 8.386432 6.042518 4.837523 4.723832 25 C 10.203481 9.658071 7.322818 6.191121 5.953936 26 C 11.288797 10.873989 8.488832 7.335709 7.193035 27 C 12.581055 12.067149 9.696179 8.585991 8.361253 28 C 12.892434 12.178970 9.888102 8.853130 8.484777 29 C 11.961966 11.113204 8.913061 7.937713 7.470579 30 C 10.597486 9.809875 7.586687 6.568777 6.139898 31 C 14.289504 13.516067 11.248615 10.248161 9.840670 32 H 1.080144 3.134436 4.462589 4.877956 5.452589 33 H 3.148550 1.079562 2.878650 4.062504 4.430580 34 H 5.123595 5.452578 4.160398 2.760437 2.221624 35 H 7.487855 6.976987 6.342144 5.359611 3.797976 36 H 5.964517 4.904579 2.758840 2.181699 2.211478 37 H 9.279816 9.333731 7.032224 5.737957 5.863560 38 H 11.218100 10.984346 8.576819 7.390362 7.387628 39 H 13.432858 13.002732 10.603267 9.479060 9.310622 40 H 12.389229 11.395553 9.305748 8.417696 7.852768 41 H 9.921504 9.004403 6.888188 5.944414 5.410464 42 H 4.144098 2.666176 1.086697 2.175198 2.895929 43 H 3.901877 3.177160 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354443 1.332754 0.000000 21 C 2.640365 3.725778 4.038857 3.620597 2.644915 22 C 3.104042 4.127076 4.621784 4.560513 3.864020 23 C 4.749533 5.577989 6.285425 6.595007 6.128446 24 C 4.827579 5.531127 5.927102 6.117590 5.736720 25 C 6.067484 6.585239 6.785054 7.002121 6.782363 26 C 7.181400 7.699211 8.009218 8.322374 8.108959 27 C 8.371839 8.778029 8.951576 9.268340 9.156019 28 C 8.607203 8.896113 8.840931 9.080184 9.073056 29 C 7.711336 7.960628 7.756589 7.893768 7.915829 30 C 6.402058 6.755910 6.652774 6.765456 6.683991 31 C 9.965036 10.178028 10.037050 10.280947 10.346846 32 H 5.610238 6.297522 7.014770 6.626651 5.763081 33 H 5.521755 6.145594 6.050727 4.955869 3.930095 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378056 4.351423 3.677931 2.713051 37 H 5.576267 6.349157 7.144568 7.560255 7.137607 38 H 7.277400 7.885849 8.378558 8.743396 8.450237 39 H 9.256061 9.671970 9.916934 10.283928 10.163919 40 H 8.173618 8.321052 7.930397 7.992976 8.107819 41 H 5.810646 6.126890 5.869513 5.857289 5.793966 42 H 4.299659 5.241496 5.259011 4.250272 2.948856 43 H 4.684340 5.885557 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092830 4.721728 3.031934 2.508900 1.400122 27 C 7.277338 5.973779 4.413120 3.780041 2.421866 28 C 7.448268 6.309159 5.212491 4.271562 2.795904 29 C 6.486388 5.518873 4.950492 3.764434 2.421399 30 C 5.127031 4.133958 3.767932 2.485271 1.399635 31 C 8.826466 7.727469 6.624252 5.707287 4.231644 32 H 6.315478 7.332221 9.050941 9.467977 10.897940 33 H 5.015773 6.466250 8.799943 8.613855 9.790056 34 H 2.970563 3.095071 4.331075 4.712645 6.045143 35 H 4.852992 5.237599 6.648600 6.199254 6.863428 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288666 4.841491 2.741008 2.737984 2.161618 39 H 8.219790 6.866644 5.076037 4.654666 3.404963 40 H 6.946876 6.154669 5.889927 4.632301 3.404502 41 H 4.474327 3.737263 4.031208 2.675347 2.145878 42 H 2.759195 4.155280 6.490846 6.216841 7.364742 43 H 3.071430 4.103665 6.084773 6.131406 7.412091 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455466 3.722322 32 H 11.924723 13.243892 13.624956 12.745102 11.370407 33 H 11.060679 12.184859 12.180500 11.044733 9.796943 34 H 7.015261 8.278780 8.687457 7.934668 6.606573 35 H 8.041119 8.861381 8.657915 7.583573 6.612603 36 H 6.244996 7.312077 7.310680 6.236736 4.949915 37 H 2.926038 4.256367 5.285697 5.303294 4.303281 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609195 9.727396 9.769101 8.696825 7.431329 43 H 8.483152 9.704625 9.981024 9.093765 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469409 4.163579 0.000000 34 H 10.076653 5.522985 6.069724 0.000000 35 H 9.764522 8.052981 7.048955 4.189957 0.000000 36 H 8.628146 6.888608 4.887042 3.979837 5.095544 37 H 6.626180 9.743988 9.777940 5.031089 7.448008 38 H 4.584320 11.783616 11.266009 6.951048 8.482622 39 H 2.673877 14.058047 13.157565 9.082720 9.814376 40 H 2.675496 13.214876 11.231997 8.519204 7.681186 41 H 4.599064 10.739669 8.923919 6.167811 5.861455 42 H 11.075977 5.193385 2.573586 4.777061 6.232651 43 H 11.342368 4.808174 3.534760 4.762621 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585529 2.283885 0.000000 39 H 8.303485 4.712066 2.456256 0.000000 40 H 6.566182 6.320951 4.954723 4.299459 0.000000 41 H 4.166697 4.772120 4.293533 4.954555 2.478841 42 H 2.497732 7.499049 8.825697 10.684866 8.972523 43 H 3.210375 6.966714 8.492613 10.558919 9.547270 41 42 43 41 H 0.000000 42 H 6.632665 0.000000 43 H 7.177235 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241894 0.0642011 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2927550990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2586598831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000016 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2782 1329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2012 737. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001101 -0.000000303 0.000000013 2 9 -0.000000232 -0.000001806 -0.000000012 3 9 -0.000001067 0.000000805 0.000000004 4 8 0.000000828 0.000000288 0.000000185 5 1 0.000001131 0.000000528 -0.000000047 6 7 -0.000000129 0.000001445 0.000000006 7 7 0.000000800 0.000000981 0.000000093 8 7 0.000000152 0.000001294 -0.000000162 9 7 -0.000000013 -0.000000017 0.000000189 10 7 -0.000000851 -0.000001094 0.000000041 11 6 0.000000738 0.000001092 -0.000000032 12 6 -0.000000103 0.000001580 0.000000051 13 6 0.000000175 0.000001284 -0.000000016 14 6 0.000000663 0.000001012 -0.000000100 15 6 -0.000000550 -0.000000293 -0.000000045 16 6 0.000000024 -0.000000648 0.000000022 17 6 -0.000000479 -0.000000794 -0.000000052 18 6 -0.000001246 -0.000001257 -0.000000028 19 6 -0.000001480 -0.000000362 -0.000000097 20 6 -0.000000814 0.000000448 -0.000000096 21 6 -0.000000022 0.000000406 0.000000154 22 6 0.000000306 0.000000002 0.000000081 23 6 0.000001093 -0.000000472 0.000000113 24 6 0.000000556 -0.000000292 -0.000000088 25 6 0.000000206 -0.000000513 -0.000000009 26 6 0.000000580 -0.000000735 0.000000092 27 6 0.000000410 -0.000000802 0.000000078 28 6 -0.000000373 -0.000000779 0.000000065 29 6 -0.000000886 -0.000000669 0.000000086 30 6 -0.000000493 -0.000000395 0.000000002 31 6 -0.000000524 -0.000001096 -0.000000345 32 1 0.000000955 0.000000891 0.000000043 33 1 -0.000000689 0.000001810 -0.000000122 34 1 0.000000528 -0.000000798 0.000000064 35 1 -0.000001454 -0.000001400 -0.000000089 36 1 -0.000000352 0.000000872 -0.000000072 37 1 0.000001552 -0.000000807 0.000000050 38 1 0.000001175 -0.000000829 0.000000107 39 1 0.000000739 -0.000001105 0.000000041 40 1 -0.000001341 -0.000000518 -0.000000097 41 1 -0.000000889 -0.000000231 -0.000000044 42 1 -0.000000276 0.000001576 -0.000000055 43 1 0.000000548 0.000001706 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000064 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 71 122 DE= 2.27D-12 DEPred=-1.62D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00254 0.00310 0.00419 0.00995 0.01045 Eigenvalues --- 0.01321 0.01398 0.01557 0.01727 0.01821 Eigenvalues --- 0.01890 0.01932 0.01966 0.02059 0.02103 Eigenvalues --- 0.02135 0.02156 0.02165 0.02202 0.02207 Eigenvalues --- 0.02219 0.02231 0.02267 0.02309 0.02379 Eigenvalues --- 0.02484 0.02529 0.02598 0.02648 0.02990 Eigenvalues --- 0.03493 0.03713 0.04923 0.05260 0.05576 Eigenvalues --- 0.05766 0.05958 0.06360 0.06875 0.07111 Eigenvalues --- 0.08091 0.08394 0.09237 0.10517 0.12033 Eigenvalues --- 0.13186 0.15069 0.15814 0.15869 0.15959 Eigenvalues --- 0.15998 0.16007 0.16018 0.16060 0.16245 Eigenvalues --- 0.16605 0.17565 0.18804 0.20805 0.20984 Eigenvalues --- 0.22023 0.22553 0.22911 0.23324 0.23866 Eigenvalues --- 0.23940 0.24482 0.24835 0.24949 0.25006 Eigenvalues --- 0.25199 0.25573 0.25969 0.26825 0.28145 Eigenvalues --- 0.30108 0.30148 0.31002 0.31690 0.32982 Eigenvalues --- 0.33365 0.34086 0.34343 0.34927 0.34978 Eigenvalues --- 0.35196 0.35263 0.35329 0.35397 0.35416 Eigenvalues --- 0.35464 0.35610 0.35687 0.35801 0.35954 Eigenvalues --- 0.36089 0.36699 0.36921 0.40506 0.42013 Eigenvalues --- 0.42535 0.42979 0.44552 0.45878 0.46615 Eigenvalues --- 0.46805 0.47651 0.48243 0.49512 0.50135 Eigenvalues --- 0.51190 0.51672 0.52480 0.52804 0.54129 Eigenvalues --- 0.54814 0.56599 0.58042 0.58409 0.61652 Eigenvalues --- 0.64241 0.68080 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.19806480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53917094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 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-0.00000 -0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.374036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678198 5.265774 7.283570 2 9 0 -1.111021 8.030000 3.892817 3 9 0 3.897580 9.709770 3.962291 4 8 0 3.114827 5.645532 4.846763 5 1 0 3.305228 5.419892 3.914581 6 7 0 5.271684 7.433089 0.934567 7 7 0 4.407517 6.016296 2.458065 8 7 0 4.979573 7.079156 3.073167 9 7 0 2.051291 7.512389 8.467069 10 7 0 -0.486811 9.388478 15.400561 11 6 0 4.606356 6.279141 1.178528 12 6 0 5.483536 7.910207 2.148485 13 6 0 4.950070 7.183756 4.521705 14 6 0 3.545552 6.938745 5.042106 15 6 0 2.435122 8.036272 4.933712 16 6 0 1.072692 7.564825 4.587338 17 6 0 0.123243 8.443634 4.216123 18 6 0 0.363701 9.863855 4.398383 19 6 0 1.651381 10.255464 4.347563 20 6 0 2.672409 9.404196 4.442848 21 6 0 3.087088 7.561457 6.294309 22 6 0 2.307771 6.889512 7.353870 23 6 0 1.028156 5.482494 8.855843 24 6 0 1.325804 6.727923 9.335112 25 6 0 0.937911 7.282066 10.646774 26 6 0 0.400834 6.470000 11.652973 27 6 0 0.030675 7.006967 12.875377 28 6 0 0.199827 8.375825 13.111727 29 6 0 0.742314 9.196084 12.116961 30 6 0 1.107116 8.648732 10.896918 31 6 0 -0.179950 8.936391 14.377779 32 1 0 4.258722 5.613547 0.402097 33 1 0 5.981537 8.834237 2.400710 34 1 0 0.846889 6.508612 4.651962 35 1 0 -0.458164 10.489136 4.741410 36 1 0 3.722802 8.338673 6.706015 37 1 0 0.461519 4.693805 9.328500 38 1 0 0.278765 5.404584 11.491274 39 1 0 -0.383100 6.371488 13.650029 40 1 0 0.873995 10.256036 12.302686 41 1 0 1.528118 9.277136 10.121280 42 1 0 5.324963 8.165704 4.797649 43 1 0 5.599282 6.415119 4.949503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975421 5.283232 0.000000 4 O 2.854146 4.945047 4.232378 0.000000 5 H 3.744472 5.129951 4.330845 0.977819 0.000000 6 N 7.610534 7.060203 4.029708 4.811722 4.098828 7 N 5.594459 6.047130 4.020508 2.741239 1.921504 8 N 5.649330 6.218623 2.980165 2.945878 2.502912 9 N 2.566544 5.584973 5.341376 4.209855 5.164886 10 N 9.357858 11.604451 12.253985 11.762827 12.730160 11 C 6.846354 6.566679 4.474473 4.010245 3.149163 12 C 6.916843 6.822406 3.007254 4.245025 3.750439 13 C 4.691663 6.152110 2.793103 2.416591 2.487031 14 C 3.363035 4.918880 2.994746 1.376984 1.906826 15 C 3.710853 3.695758 2.425497 2.487006 2.939585 16 C 3.594710 2.338236 3.601592 2.814481 3.168211 17 C 4.682512 1.341278 3.989129 4.144473 4.399884 18 C 5.585209 2.406954 3.564017 5.056085 5.351211 19 C 5.789461 3.576359 2.343422 4.862339 5.128883 20 C 5.117099 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859096 3.272683 2.401443 3.208892 22 C 1.742937 4.996773 4.688727 2.912801 3.870841 23 C 1.715099 5.974738 7.074625 4.522555 5.441052 24 C 2.543793 6.103449 6.661280 4.951510 5.917028 25 C 3.990563 7.097426 7.702967 6.407599 7.375249 26 C 4.708875 8.058494 9.048201 7.373602 8.331924 27 C 6.083945 9.112434 10.084702 8.707706 9.671472 28 C 6.769447 9.318059 9.958161 9.179399 10.147343 29 C 6.299594 8.510649 8.758894 8.431549 9.386543 30 C 4.982652 7.372950 7.549937 7.046594 8.000634 31 C 8.200849 10.565172 11.211902 10.607807 11.575437 32 H 7.357630 6.845327 5.439159 4.589616 3.644749 33 H 7.422600 7.292294 2.747357 4.936501 4.594800 34 H 3.026728 2.593132 4.475464 2.434419 2.787916 35 H 6.189518 2.682104 4.492988 6.019789 6.367417 36 H 3.735864 5.601358 3.072211 3.328582 4.060266 37 H 2.447283 6.568845 8.109416 5.294506 6.158279 38 H 4.436491 8.158484 9.397661 7.228473 8.158798 39 H 6.782577 9.923897 11.104982 9.500527 10.454102 40 H 7.123271 8.923083 8.888344 9.048141 9.982960 41 H 4.915907 6.878528 6.613219 6.597478 7.520609 42 H 5.280937 6.500695 2.262606 3.352369 3.521168 43 H 4.705716 6.982306 3.837330 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625574 6.152780 0.000000 10 N 15.692316 14.241990 13.681336 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423182 12 C 1.321408 2.200126 1.341515 7.201602 14.609855 13 C 3.610147 2.432271 1.452609 4.906813 12.360015 14 C 4.482832 2.875963 2.439846 3.780510 11.382387 15 C 4.939946 3.754927 3.294227 3.592547 10.950849 16 C 5.567012 4.248860 4.218093 4.001589 11.076261 17 C 6.188397 5.228551 5.172243 4.759741 11.240844 18 C 6.480350 5.909399 5.551309 4.993152 11.045238 19 C 5.720221 5.397873 4.773875 4.965352 11.291249 20 C 4.790566 4.292765 3.550330 4.489887 11.404052 21 C 5.789280 4.341408 3.766944 2.407524 9.951613 22 C 7.091382 5.398180 5.049644 1.301142 8.877149 23 C 9.195595 7.255108 7.183479 2.306171 7.770790 24 C 9.307866 7.569488 7.258467 1.376669 6.866863 25 C 10.636322 8.983056 8.586950 2.458409 5.391225 26 C 11.812576 10.040204 9.744178 3.736384 4.832167 27 C 13.047325 11.342776 10.980898 4.875605 3.509407 28 C 13.224814 11.694980 11.193749 5.074080 2.595322 29 C 12.193001 10.809211 10.209111 4.227287 3.511381 30 C 10.865995 9.435922 8.869643 2.843749 4.834318 31 C 14.584243 13.101579 12.564403 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177890 33 H 2.148646 3.228254 2.129892 7.348118 14.530755 34 H 5.852563 4.211132 4.460627 4.124705 11.207353 35 H 7.527458 6.992483 6.631741 5.388778 10.715866 36 H 6.043900 4.889515 4.045175 2.564762 9.716896 37 H 10.054823 8.032606 8.076627 3.348709 7.733642 38 H 11.852769 9.950862 9.786026 4.090294 5.633830 39 H 13.956595 12.179337 11.879776 5.838749 3.489606 40 H 12.511707 11.286175 10.589256 4.860615 3.493034 41 H 10.090118 8.811860 8.149819 2.474764 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152927 43 H 4.154911 2.790453 2.084614 5.115224 12.454157 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615599 1.517734 0.000000 15 C 4.680082 4.131127 2.687284 1.565047 0.000000 16 C 5.075406 5.052013 3.896612 2.591106 1.482718 17 C 5.831836 5.769958 4.997893 3.828726 2.454723 18 C 6.420106 5.923808 5.313466 4.369763 2.813791 19 C 5.880969 5.002158 4.510772 3.882125 2.425413 20 C 4.915475 3.924097 3.181872 2.683270 1.472572 21 C 5.488508 4.801296 2.599131 1.471724 1.581687 22 C 6.617468 6.182502 3.884518 2.622742 2.681127 23 C 8.507604 8.410282 6.087730 4.796097 4.887172 24 C 8.803027 8.386426 6.042514 4.837523 4.723842 25 C 10.203480 9.658063 7.322810 6.191120 5.953952 26 C 11.288793 10.873976 8.488815 7.335703 7.193053 27 C 12.581052 12.067135 9.696161 8.585986 8.361273 28 C 12.892433 12.178960 9.888090 8.853128 8.484797 29 C 11.961968 11.113198 8.913057 7.937714 7.470598 30 C 10.597487 9.809870 7.586685 6.568779 6.139914 31 C 14.289503 13.516055 11.248600 10.248158 9.840692 32 H 1.080144 3.134436 4.462588 4.877955 5.452581 33 H 3.148550 1.079562 2.878651 4.062497 4.430565 34 H 5.123572 5.452556 4.160395 2.760437 2.221624 35 H 7.487826 6.976957 6.342145 5.359612 3.797976 36 H 5.964516 4.904574 2.758846 2.181699 2.211476 37 H 9.279817 9.333729 7.032227 5.737960 5.863562 38 H 11.218093 10.984329 8.576796 7.390353 7.387644 39 H 13.432853 13.002715 10.603244 9.479053 9.310643 40 H 12.389233 11.395550 9.305748 8.417699 7.852786 41 H 9.921508 9.004404 6.888195 5.944419 5.410477 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901876 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640370 3.725785 4.038863 3.620600 2.644911 22 C 3.104056 4.127095 4.621800 4.560522 3.864020 23 C 4.749550 5.578013 6.285442 6.595016 6.128446 24 C 4.827611 5.531172 5.927141 6.117613 5.736727 25 C 6.067526 6.585302 6.785112 7.002156 6.782375 26 C 7.181451 7.699288 8.009289 8.322417 8.108975 27 C 8.371893 8.778113 8.951656 9.268389 9.156038 28 C 8.607254 8.896193 8.841010 9.080233 9.073075 29 C 7.711379 7.960696 7.756656 7.893810 7.915845 30 C 6.402096 6.755968 6.652830 6.765490 6.684003 31 C 9.965090 10.178113 10.037135 10.280999 10.346866 32 H 5.610215 6.297489 7.014742 6.626637 5.763078 33 H 5.521731 6.145560 6.050694 4.955842 3.930077 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378060 4.351426 3.677930 2.713041 37 H 5.576280 6.349177 7.144581 7.560261 7.137606 38 H 7.277451 7.885926 8.378628 8.743438 8.450251 39 H 9.256120 9.672061 9.917021 10.283981 10.163939 40 H 8.173658 8.321114 7.930461 7.993016 8.107834 41 H 5.810674 6.126931 5.869553 5.857314 5.793975 42 H 4.299662 5.241499 5.259017 4.250280 2.948863 43 H 4.684336 5.885552 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315476 7.332219 9.050942 9.467977 10.897942 33 H 5.015767 6.466244 8.799938 8.613846 9.790044 34 H 2.970569 3.095087 4.331096 4.712679 6.045187 35 H 4.853000 5.237617 6.648622 6.199303 6.863501 36 H 1.085218 2.126522 4.476677 3.905415 4.939799 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841486 2.741013 2.737983 2.161618 39 H 8.219785 6.866641 5.076040 4.654666 3.404962 40 H 6.946879 6.154672 5.889924 4.632301 3.404502 41 H 4.474332 3.737267 4.031203 2.675347 2.145878 42 H 2.759201 4.155283 6.490848 6.216837 7.364733 43 H 3.071435 4.103666 6.084774 6.131397 7.412076 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624959 12.745106 11.370411 33 H 11.060662 12.184840 12.180485 11.044724 9.796936 34 H 7.015313 8.278836 8.687509 7.934712 6.606611 35 H 8.041209 8.861484 8.658017 7.583659 6.612675 36 H 6.244982 7.312063 7.310669 6.236729 4.949911 37 H 2.926044 4.256370 5.285695 5.303289 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727376 9.769087 8.696820 7.431328 43 H 8.483124 9.704595 9.981002 9.093754 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076707 5.522961 6.069702 0.000000 35 H 9.764631 8.052950 7.048923 4.189957 0.000000 36 H 8.628133 6.888607 4.887036 3.979841 5.095551 37 H 6.626178 9.743990 9.777937 5.031107 7.448025 38 H 4.584320 11.783614 11.265988 6.951102 8.482711 39 H 2.673876 14.058047 13.157543 9.082780 9.814487 40 H 2.675495 13.214881 11.231991 8.519243 7.681268 41 H 4.599063 10.739674 8.923918 6.167839 5.861507 42 H 11.075961 5.193386 2.573586 4.777063 6.232661 43 H 11.342342 4.808172 3.534770 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585512 2.283900 0.000000 39 H 8.303468 4.712072 2.456256 0.000000 40 H 6.566179 6.320945 4.954723 4.299458 0.000000 41 H 4.166699 4.772113 4.293533 4.954555 2.478841 42 H 2.497739 7.499052 8.825673 10.684841 8.972524 43 H 3.210386 6.966717 8.492577 10.558881 9.547266 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177242 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918548404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577596358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000050 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1989 749. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001344 -0.000000115 0.000000132 2 9 -0.000000218 -0.000001739 0.000000048 3 9 -0.000001350 0.000000788 -0.000000062 4 8 0.000001168 0.000000488 -0.000000096 5 1 0.000001004 0.000000472 0.000000207 6 7 0.000000034 0.000001371 -0.000000164 7 7 0.000000696 0.000001202 0.000000002 8 7 0.000000242 0.000001222 0.000000146 9 7 0.000000147 0.000000062 -0.000000365 10 7 -0.000000867 -0.000001100 -0.000000022 11 6 0.000000703 0.000001072 0.000000003 12 6 -0.000000269 0.000001530 -0.000000055 13 6 0.000000236 0.000001434 0.000000084 14 6 0.000000002 0.000000306 0.000000160 15 6 0.000000014 0.000000609 0.000000076 16 6 0.000000040 -0.000000666 0.000000031 17 6 -0.000000627 -0.000001357 -0.000000011 18 6 -0.000001123 -0.000000785 -0.000000121 19 6 -0.000001212 -0.000000423 -0.000000056 20 6 -0.000001002 0.000000034 -0.000000122 21 6 0.000000100 0.000000488 -0.000000148 22 6 0.000000408 0.000000156 -0.000000052 23 6 0.000001111 -0.000000709 0.000000039 24 6 0.000000345 -0.000000436 0.000000155 25 6 0.000000171 -0.000000498 0.000000085 26 6 0.000000596 -0.000000831 0.000000104 27 6 0.000000305 -0.000000942 0.000000017 28 6 -0.000000372 -0.000000783 0.000000091 29 6 -0.000000736 -0.000000545 -0.000000012 30 6 -0.000000485 -0.000000353 -0.000000019 31 6 -0.000000622 -0.000000999 -0.000000061 32 1 0.000000955 0.000000884 0.000000058 33 1 -0.000000663 0.000001862 -0.000000035 34 1 0.000000526 -0.000000721 0.000000042 35 1 -0.000001576 -0.000001406 -0.000000028 36 1 -0.000000460 0.000000661 -0.000000053 37 1 0.000001483 -0.000000803 0.000000136 38 1 0.000001127 -0.000000816 0.000000048 39 1 0.000000641 -0.000001089 0.000000029 40 1 -0.000001294 -0.000000526 -0.000000063 41 1 -0.000000784 -0.000000238 -0.000000055 42 1 -0.000000350 0.000001510 -0.000000059 43 1 0.000000613 0.000001731 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000076 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 69 71 123 DE= -6.82D-11 DEPred=-2.37D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00249 0.00262 0.00426 0.00777 0.01015 Eigenvalues --- 0.01323 0.01409 0.01535 0.01689 0.01821 Eigenvalues --- 0.01883 0.01935 0.01966 0.02059 0.02103 Eigenvalues --- 0.02133 0.02153 0.02165 0.02202 0.02207 Eigenvalues --- 0.02213 0.02228 0.02250 0.02282 0.02378 Eigenvalues --- 0.02485 0.02528 0.02593 0.02640 0.02907 Eigenvalues --- 0.03312 0.03613 0.04898 0.05376 0.05424 Eigenvalues --- 0.05770 0.06060 0.06390 0.06955 0.07178 Eigenvalues --- 0.08030 0.08271 0.09216 0.10558 0.12074 Eigenvalues --- 0.13174 0.14896 0.15852 0.15870 0.15941 Eigenvalues --- 0.15998 0.16007 0.16017 0.16062 0.16278 Eigenvalues --- 0.16613 0.17559 0.18890 0.20349 0.21023 Eigenvalues --- 0.22023 0.22509 0.22908 0.23020 0.23862 Eigenvalues --- 0.23934 0.24456 0.24814 0.24955 0.25009 Eigenvalues --- 0.25219 0.25492 0.25966 0.26790 0.28180 Eigenvalues --- 0.30068 0.30161 0.31002 0.31942 0.32952 Eigenvalues --- 0.33332 0.34118 0.34317 0.34925 0.34979 Eigenvalues --- 0.35187 0.35210 0.35336 0.35394 0.35416 Eigenvalues --- 0.35462 0.35602 0.35691 0.35801 0.35931 Eigenvalues --- 0.36091 0.36697 0.36904 0.40431 0.41936 Eigenvalues --- 0.42544 0.43346 0.44473 0.45872 0.46568 Eigenvalues --- 0.46661 0.47701 0.48231 0.49354 0.50183 Eigenvalues --- 0.51077 0.51732 0.52570 0.52777 0.54171 Eigenvalues --- 0.55479 0.56595 0.58191 0.58553 0.61695 Eigenvalues --- 0.64267 0.68516 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.02456881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45841 0.54159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 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-0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.505956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678231 5.265763 7.283580 2 9 0 -1.111027 8.030001 3.892861 3 9 0 3.897574 9.709767 3.962278 4 8 0 3.114832 5.645530 4.846760 5 1 0 3.305227 5.419892 3.914577 6 7 0 5.271676 7.433090 0.934557 7 7 0 4.407507 6.016300 2.458056 8 7 0 4.979569 7.079158 3.073157 9 7 0 2.051299 7.512387 8.467068 10 7 0 -0.486845 9.388489 15.400542 11 6 0 4.606345 6.279144 1.178519 12 6 0 5.483532 7.910207 2.148474 13 6 0 4.950072 7.183757 4.521696 14 6 0 3.545557 6.938743 5.042103 15 6 0 2.435127 8.036272 4.933719 16 6 0 1.072693 7.564825 4.587359 17 6 0 0.123240 8.443634 4.216153 18 6 0 0.363701 9.863856 4.398411 19 6 0 1.651381 10.255462 4.347578 20 6 0 2.672409 9.404195 4.442851 21 6 0 3.087102 7.561453 6.294310 22 6 0 2.307788 6.889507 7.353873 23 6 0 1.028183 5.482484 8.855849 24 6 0 1.325816 6.727919 9.335113 25 6 0 0.937914 7.282065 10.646770 26 6 0 0.400817 6.470004 11.652964 27 6 0 0.030649 7.006974 12.875364 28 6 0 0.199812 8.375831 13.111716 29 6 0 0.742318 9.196084 12.116956 30 6 0 1.107128 8.648730 10.896917 31 6 0 -0.179975 8.936399 14.377763 32 1 0 4.258707 5.613551 0.402089 33 1 0 5.981537 8.834236 2.400698 34 1 0 0.846890 6.508612 4.651985 35 1 0 -0.458160 10.489137 4.741446 36 1 0 3.722820 8.338667 6.706015 37 1 0 0.461552 4.693792 9.328508 38 1 0 0.278738 5.404590 11.491262 39 1 0 -0.383142 6.371499 13.650010 40 1 0 0.874007 10.256036 12.302683 41 1 0 1.528145 9.277130 10.121284 42 1 0 5.324964 8.165705 4.797638 43 1 0 5.599288 6.415121 4.949489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975425 5.283230 0.000000 4 O 2.854143 4.945049 4.232377 0.000000 5 H 3.744469 5.129955 4.330841 0.977818 0.000000 6 N 7.610535 7.060224 4.029704 4.811724 4.098830 7 N 5.594456 6.047138 4.020500 2.741238 1.921504 8 N 5.649326 6.218631 2.980160 2.945878 2.502913 9 N 2.566544 5.584945 5.341381 4.209856 5.164886 10 N 9.357858 11.604389 12.253989 11.762828 12.730160 11 C 6.846353 6.566696 4.474466 4.010246 3.149164 12 C 6.916843 6.822423 3.007252 4.245027 3.750441 13 C 4.691657 6.152112 2.793104 2.416592 2.487033 14 C 3.363032 4.918880 2.994748 1.376983 1.906826 15 C 3.710857 3.695759 2.425498 2.487007 2.939586 16 C 3.594715 2.338237 3.601591 2.814483 3.168214 17 C 4.682518 1.341278 3.989128 4.144475 4.399887 18 C 5.585217 2.406954 3.564017 5.056087 5.351213 19 C 5.789467 3.576359 2.343421 4.862340 5.128883 20 C 5.117104 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859093 3.272689 2.401443 3.208893 22 C 1.742937 4.996762 4.688732 2.912801 3.870841 23 C 1.715099 5.974724 7.074629 4.522553 5.441050 24 C 2.543793 6.103420 6.661285 4.951510 5.917027 25 C 3.990563 7.097384 7.702972 6.407600 7.375248 26 C 4.708875 8.058441 9.048206 7.373604 8.331925 27 C 6.083945 9.112374 10.084706 8.707708 9.671473 28 C 6.769448 9.318004 9.958165 9.179400 10.147342 29 C 6.299595 8.510604 8.758898 8.431548 9.386542 30 C 4.982653 7.372913 7.549941 7.046594 8.000632 31 C 8.200850 10.565112 11.211906 10.607808 11.575436 32 H 7.357631 6.845346 5.439150 4.589616 3.644750 33 H 7.422599 7.292311 2.747360 4.936503 4.594802 34 H 3.026730 2.593133 4.475463 2.434421 2.787920 35 H 6.189527 2.682104 4.492988 6.019791 6.367420 36 H 3.735862 5.601356 3.072222 3.328582 4.060266 37 H 2.447283 6.568833 8.109420 5.294503 6.158276 38 H 4.436490 8.158428 9.397667 7.228478 8.158801 39 H 6.782577 9.923831 11.104987 9.500530 10.454104 40 H 7.123272 8.923043 8.888348 9.048140 9.982958 41 H 4.915909 6.878504 6.613224 6.597476 7.520606 42 H 5.280931 6.500694 2.262608 3.352369 3.521169 43 H 4.705708 6.982308 3.837331 2.602949 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625574 6.152782 0.000000 10 N 15.692320 14.241991 13.681342 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423182 12 C 1.321408 2.200126 1.341515 7.201605 14.609861 13 C 3.610147 2.432271 1.452609 4.906816 12.360025 14 C 4.482834 2.875962 2.439847 3.780511 11.382389 15 C 4.939953 3.754927 3.294228 3.592539 10.950836 16 C 5.567026 4.248864 4.218099 4.001570 11.076229 17 C 6.188414 5.228556 5.172249 4.759718 11.240797 18 C 6.480365 5.909402 5.551313 4.993132 11.045194 19 C 5.720231 5.397872 4.773876 4.965340 11.291222 20 C 4.790571 4.292762 3.550330 4.489882 11.404040 21 C 5.789283 4.341407 3.766943 2.407525 9.951614 22 C 7.091385 5.398179 5.049644 1.301142 8.877149 23 C 9.195596 7.255106 7.183477 2.306171 7.770791 24 C 9.307869 7.569487 7.258468 1.376669 6.866863 25 C 10.636325 8.983055 8.586953 2.458409 5.391225 26 C 11.812580 10.040207 9.744184 3.736386 4.832167 27 C 13.047330 11.342779 10.980904 4.875606 3.509407 28 C 13.224817 11.694981 11.193753 5.074081 2.595322 29 C 12.193002 10.809209 10.209112 4.227287 3.511381 30 C 10.865996 9.435919 8.869643 2.843747 4.834318 31 C 14.584247 13.101580 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177887 33 H 2.148647 3.228254 2.129892 7.348122 14.530765 34 H 5.852578 4.211139 4.460634 4.124685 11.207320 35 H 7.527473 6.992486 6.631745 5.388755 10.715810 36 H 6.043902 4.889513 4.045174 2.564767 9.716903 37 H 10.054823 8.032603 8.076624 3.348709 7.733643 38 H 11.852775 9.950866 9.786035 4.090297 5.633830 39 H 13.956601 12.179340 11.879784 5.838751 3.489605 40 H 12.511707 11.286171 10.589255 4.860614 3.493034 41 H 10.090118 8.811856 8.149816 2.474760 5.651827 42 H 3.932298 3.306859 2.067297 4.960688 12.152938 43 H 4.154910 2.790455 2.084614 5.115230 12.454174 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615602 1.517734 0.000000 15 C 4.680087 4.131133 2.687284 1.565047 0.000000 16 C 5.075417 5.052024 3.896613 2.591106 1.482718 17 C 5.831849 5.769972 4.997895 3.828726 2.454723 18 C 6.420116 5.923819 5.313467 4.369764 2.813792 19 C 5.880974 5.002166 4.510771 3.882125 2.425413 20 C 4.915477 3.924102 3.181871 2.683271 1.472572 21 C 5.488509 4.801298 2.599129 1.471724 1.581687 22 C 6.617469 6.182504 3.884517 2.622742 2.681125 23 C 8.507603 8.410283 6.087728 4.796095 4.887170 24 C 8.803027 8.386429 6.042516 4.837523 4.723836 25 C 10.203481 9.658067 7.322815 6.191120 5.953943 26 C 11.288795 10.873983 8.488825 7.335706 7.193043 27 C 12.581053 12.067142 9.696172 8.585989 8.361261 28 C 12.892433 12.178965 9.888097 8.853129 8.484785 29 C 11.961967 11.113201 8.913060 7.937713 7.470587 30 C 10.597486 9.809872 7.586687 6.568778 6.139904 31 C 14.289503 13.516061 11.248609 10.248159 9.840679 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062500 4.430572 34 H 5.123585 5.452567 4.160396 2.760436 2.221624 35 H 7.487837 6.976969 6.342144 5.359612 3.797976 36 H 5.964517 4.904576 2.758843 2.181699 2.211477 37 H 9.279815 9.333729 7.032225 5.737958 5.863561 38 H 11.218097 10.984339 8.576809 7.390358 7.387634 39 H 13.432855 13.002724 10.603257 9.479056 9.310631 40 H 12.389230 11.395552 9.305749 8.417697 7.852775 41 H 9.921506 9.004403 6.888192 5.944416 5.410469 42 H 4.144098 2.666176 1.086697 2.175198 2.895934 43 H 3.901876 3.177163 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725783 4.038862 3.620600 2.644913 22 C 3.104048 4.127087 4.621795 4.560520 3.864020 23 C 4.749541 5.578003 6.285437 6.595014 6.128446 24 C 4.827593 5.531150 5.927124 6.117603 5.736723 25 C 6.067503 6.585270 6.785084 7.002139 6.782369 26 C 7.181422 7.699248 8.009254 8.322396 8.108966 27 C 8.371862 8.778069 8.951616 9.268365 9.156027 28 C 8.607225 8.896151 8.840971 9.080209 9.073064 29 C 7.711355 7.960662 7.756624 7.893790 7.915836 30 C 6.402075 6.755939 6.652804 6.765475 6.683996 31 C 9.965060 10.178069 10.037093 10.280973 10.346855 32 H 5.610226 6.297503 7.014752 6.626641 5.763079 33 H 5.521742 6.145574 6.050707 4.955853 3.930085 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378059 4.351427 3.677933 2.713047 37 H 5.576274 6.349170 7.144579 7.560261 7.137607 38 H 7.277422 7.885885 8.378593 8.743417 8.450243 39 H 9.256087 9.672013 9.916977 10.283954 10.163927 40 H 8.173635 8.321083 7.930431 7.992998 8.107826 41 H 5.810658 6.126911 5.869536 5.857304 5.793970 42 H 4.299661 5.241498 5.259014 4.250277 2.948860 43 H 4.684338 5.885554 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780041 2.421865 28 C 7.448267 6.309159 5.212491 4.271561 2.795904 29 C 6.486389 5.518873 4.950491 3.764434 2.421399 30 C 5.127032 4.133959 3.767931 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707286 4.231643 32 H 6.315477 7.332220 9.050941 9.467976 10.897940 33 H 5.015769 6.466246 8.799940 8.613850 9.790050 34 H 2.970565 3.095077 4.331083 4.712658 6.045160 35 H 4.852999 5.237612 6.648616 6.199282 6.863467 36 H 1.085218 2.126522 4.476677 3.905418 4.939804 37 H 4.931871 3.482663 1.080052 2.210129 2.943449 38 H 6.288663 4.841489 2.741010 2.737983 2.161618 39 H 8.219788 6.866643 5.076038 4.654666 3.404963 40 H 6.946878 6.154670 5.889926 4.632301 3.404502 41 H 4.474330 3.737265 4.031206 2.675347 2.145878 42 H 2.759198 4.155282 6.490846 6.216839 7.364739 43 H 3.071433 4.103666 6.084773 6.131403 7.412086 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924723 13.243892 13.624957 12.745103 11.370408 33 H 11.060671 12.184850 12.180493 11.044729 9.796939 34 H 7.015281 8.278802 8.687478 7.934686 6.606588 35 H 8.041165 8.861433 8.657968 7.583619 6.612643 36 H 6.244990 7.312072 7.310676 6.236733 4.949914 37 H 2.926041 4.256368 5.285696 5.303292 4.303279 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609188 9.727388 9.769096 8.696824 7.431330 43 H 8.483141 9.704613 9.981016 9.093762 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469401 4.163579 0.000000 34 H 10.076674 5.522974 6.069713 0.000000 35 H 9.764578 8.052962 7.048936 4.189957 0.000000 36 H 8.628141 6.888608 4.887039 3.979838 5.095551 37 H 6.626179 9.743988 9.777938 5.031096 7.448022 38 H 4.584320 11.783615 11.266000 6.951070 8.482668 39 H 2.673877 14.058047 13.157555 9.082744 9.814432 40 H 2.675496 13.214878 11.231994 8.519219 7.681231 41 H 4.599064 10.739671 8.923918 6.167822 5.861486 42 H 11.075970 5.193386 2.573586 4.777062 6.232657 43 H 11.342358 4.808173 3.534765 4.762618 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585522 2.283891 0.000000 39 H 8.303478 4.712068 2.456256 0.000000 40 H 6.566181 6.320949 4.954723 4.299458 0.000000 41 H 4.166698 4.772117 4.293533 4.954555 2.478841 42 H 2.497736 7.499050 8.825688 10.684856 8.972525 43 H 3.210381 6.966715 8.492598 10.558903 9.547270 41 42 43 41 H 0.000000 42 H 6.632670 0.000000 43 H 7.177239 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241889 0.0642010 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2923484719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2582532618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000030 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001063 -0.000000306 0.000000001 2 9 -0.000000271 -0.000001804 -0.000000049 3 9 -0.000001015 0.000000845 -0.000000013 4 8 0.000000953 0.000000394 0.000000105 5 1 0.000001122 0.000000471 -0.000000021 6 7 0.000000018 0.000001399 0.000000020 7 7 0.000000826 0.000000928 0.000000045 8 7 0.000000201 0.000001352 -0.000000007 9 7 0.000000084 -0.000000125 0.000000247 10 7 -0.000000793 -0.000001124 -0.000000004 11 6 0.000000647 0.000001124 -0.000000025 12 6 -0.000000250 0.000001617 -0.000000080 13 6 0.000000186 0.000001345 0.000000003 14 6 0.000000410 0.000000765 -0.000000027 15 6 -0.000000390 -0.000000026 -0.000000002 16 6 -0.000000061 -0.000000606 0.000000026 17 6 -0.000000299 -0.000001016 -0.000000011 18 6 -0.000001233 -0.000001089 -0.000000086 19 6 -0.000001490 -0.000000367 -0.000000063 20 6 -0.000000961 0.000000205 -0.000000039 21 6 0.000000040 0.000000480 -0.000000038 22 6 0.000000297 0.000000113 0.000000060 23 6 0.000001068 -0.000000410 0.000000123 24 6 0.000000530 -0.000000296 -0.000000041 25 6 0.000000189 -0.000000545 -0.000000022 26 6 0.000000670 -0.000000742 -0.000000015 27 6 0.000000432 -0.000001026 0.000000051 28 6 -0.000000324 -0.000000811 -0.000000010 29 6 -0.000000796 -0.000000533 -0.000000136 30 6 -0.000000561 -0.000000473 -0.000000066 31 6 -0.000000682 -0.000000933 0.000000053 32 1 0.000000980 0.000000868 0.000000052 33 1 -0.000000712 0.000001823 -0.000000076 34 1 0.000000543 -0.000000731 0.000000039 35 1 -0.000001480 -0.000001417 -0.000000102 36 1 -0.000000374 0.000000825 -0.000000029 37 1 0.000001514 -0.000000792 0.000000066 38 1 0.000001196 -0.000000821 0.000000118 39 1 0.000000752 -0.000001130 0.000000107 40 1 -0.000001366 -0.000000476 -0.000000077 41 1 -0.000000927 -0.000000223 -0.000000047 42 1 -0.000000317 0.000001563 -0.000000042 43 1 0.000000581 0.000001700 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000103 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 69 71 124 DE= 1.08D-10 DEPred=-2.51D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00327 0.00425 0.00994 0.01063 Eigenvalues --- 0.01327 0.01394 0.01552 0.01723 0.01822 Eigenvalues --- 0.01896 0.01944 0.01967 0.02059 0.02103 Eigenvalues --- 0.02134 0.02156 0.02165 0.02202 0.02206 Eigenvalues --- 0.02218 0.02231 0.02266 0.02312 0.02378 Eigenvalues --- 0.02485 0.02528 0.02604 0.02653 0.02956 Eigenvalues --- 0.03505 0.03862 0.04899 0.05300 0.05541 Eigenvalues --- 0.05799 0.06080 0.06436 0.06927 0.07099 Eigenvalues --- 0.08101 0.08489 0.09254 0.10522 0.12076 Eigenvalues --- 0.13146 0.15144 0.15832 0.15867 0.15976 Eigenvalues --- 0.15999 0.16007 0.16027 0.16061 0.16249 Eigenvalues --- 0.16633 0.17586 0.18892 0.20669 0.21019 Eigenvalues --- 0.22023 0.22589 0.22910 0.23373 0.23881 Eigenvalues --- 0.23966 0.24470 0.24841 0.24950 0.25008 Eigenvalues --- 0.25206 0.25486 0.25966 0.26866 0.28248 Eigenvalues --- 0.30072 0.30125 0.31010 0.31640 0.32981 Eigenvalues --- 0.33339 0.34096 0.34347 0.34940 0.35000 Eigenvalues --- 0.35209 0.35308 0.35331 0.35399 0.35417 Eigenvalues --- 0.35467 0.35621 0.35700 0.35799 0.35956 Eigenvalues --- 0.36086 0.36703 0.37012 0.40528 0.42101 Eigenvalues --- 0.42540 0.43132 0.44564 0.45879 0.46616 Eigenvalues --- 0.46858 0.47660 0.48284 0.49502 0.50171 Eigenvalues --- 0.51032 0.51705 0.52532 0.52758 0.54136 Eigenvalues --- 0.54923 0.56595 0.58091 0.58404 0.61687 Eigenvalues --- 0.64256 0.68279 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.49236740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37055 0.62945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.053072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678208 5.265772 7.283573 2 9 0 -1.111024 8.030000 3.892828 3 9 0 3.897577 9.709770 3.962285 4 8 0 3.114828 5.645533 4.846763 5 1 0 3.305228 5.419891 3.914581 6 7 0 5.271683 7.433086 0.934565 7 7 0 4.407517 6.016295 2.458064 8 7 0 4.979572 7.079156 3.073165 9 7 0 2.051292 7.512390 8.467069 10 7 0 -0.486818 9.388477 15.400559 11 6 0 4.606357 6.279138 1.178527 12 6 0 5.483534 7.910206 2.148482 13 6 0 4.950070 7.183759 4.521703 14 6 0 3.545553 6.938746 5.042105 15 6 0 2.435122 8.036274 4.933713 16 6 0 1.072691 7.564826 4.587344 17 6 0 0.123241 8.443634 4.216129 18 6 0 0.363699 9.863856 4.398386 19 6 0 1.651379 10.255464 4.347563 20 6 0 2.672407 9.404197 4.442846 21 6 0 3.087091 7.561458 6.294309 22 6 0 2.307776 6.889512 7.353870 23 6 0 1.028164 5.482492 8.855845 24 6 0 1.325807 6.727923 9.335112 25 6 0 0.937912 7.282066 10.646773 26 6 0 0.400826 6.470002 11.652969 27 6 0 0.030665 7.006968 12.875373 28 6 0 0.199824 8.375825 13.111726 29 6 0 0.742319 9.196082 12.116963 30 6 0 1.107122 8.648731 10.896920 31 6 0 -0.179955 8.936390 14.377777 32 1 0 4.258723 5.613542 0.402097 33 1 0 5.981534 8.834238 2.400705 34 1 0 0.846888 6.508613 4.651971 35 1 0 -0.458165 10.489137 4.741414 36 1 0 3.722806 8.338673 6.706015 37 1 0 0.461530 4.693801 9.328502 38 1 0 0.278751 5.404586 11.491267 39 1 0 -0.383117 6.371490 13.650022 40 1 0 0.874006 10.256034 12.302690 41 1 0 1.528131 9.277134 10.121285 42 1 0 5.324962 8.165707 4.797646 43 1 0 5.599283 6.415122 4.949500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975422 5.283231 0.000000 4 O 2.854143 4.945048 4.232378 0.000000 5 H 3.744469 5.129953 4.330844 0.977819 0.000000 6 N 7.610533 7.060210 4.029708 4.811722 4.098829 7 N 5.594456 6.047135 4.020507 2.741239 1.921505 8 N 5.649327 6.218626 2.980164 2.945878 2.502912 9 N 2.566543 5.584965 5.341378 4.209855 5.164886 10 N 9.357858 11.604438 12.253990 11.762827 12.730160 11 C 6.846352 6.566687 4.474473 4.010245 3.149163 12 C 6.916841 6.822410 3.007253 4.245025 3.750439 13 C 4.691660 6.152110 2.793103 2.416592 2.487032 14 C 3.363033 4.918880 2.994747 1.376983 1.906826 15 C 3.710854 3.695759 2.425497 2.487007 2.939587 16 C 3.594711 2.338236 3.601591 2.814482 3.168214 17 C 4.682514 1.341278 3.989129 4.144474 4.399886 18 C 5.585214 2.406954 3.564017 5.056086 5.351213 19 C 5.789464 3.576359 2.343421 4.862340 5.128884 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859096 3.272685 2.401443 3.208893 22 C 1.742937 4.996770 4.688728 2.912800 3.870840 23 C 1.715099 5.974735 7.074626 4.522553 5.441050 24 C 2.543793 6.103442 6.661282 4.951509 5.917027 25 C 3.990563 7.097416 7.702970 6.407598 7.375248 26 C 4.708875 8.058478 9.048204 7.373601 8.331922 27 C 6.083945 9.112418 10.084705 8.707706 9.671471 28 C 6.769448 9.318047 9.958165 9.179398 10.147342 29 C 6.299594 8.510642 8.758898 8.431548 9.386543 30 C 4.982653 7.372944 7.549941 7.046594 8.000633 31 C 8.200850 10.565159 11.211907 10.607806 11.575436 32 H 7.357629 6.845338 5.439159 4.589616 3.644749 33 H 7.422597 7.292297 2.747356 4.936501 4.594801 34 H 3.026727 2.593132 4.475463 2.434420 2.787919 35 H 6.189524 2.682104 4.492988 6.019791 6.367419 36 H 3.735863 5.601358 3.072215 3.328582 4.060266 37 H 2.447283 6.568843 8.109417 5.294503 6.158276 38 H 4.436490 8.158465 9.397663 7.228473 8.158797 39 H 6.782577 9.923877 11.104985 9.500526 10.454101 40 H 7.123271 8.923080 8.888349 9.048141 9.982960 41 H 4.915908 6.878529 6.613224 6.597478 7.520609 42 H 5.280934 6.500694 2.262606 3.352369 3.521169 43 H 4.705712 6.982307 3.837330 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152780 0.000000 10 N 15.692319 14.241991 13.681338 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906813 12.360018 14 C 4.482833 2.875964 2.439847 3.780510 11.382388 15 C 4.939950 3.754930 3.294228 3.592545 10.950847 16 C 5.567018 4.248864 4.218096 4.001583 11.076253 17 C 6.188403 5.228556 5.172245 4.759735 11.240835 18 C 6.480355 5.909403 5.551310 4.993149 11.045233 19 C 5.720225 5.397875 4.773875 4.965351 11.291248 20 C 4.790569 4.292767 3.550331 4.489886 11.404053 21 C 5.789281 4.341408 3.766943 2.407524 9.951614 22 C 7.091382 5.398179 5.049643 1.301142 8.877149 23 C 9.195594 7.255106 7.183477 2.306171 7.770790 24 C 9.307867 7.569487 7.258467 1.376669 6.866863 25 C 10.636323 8.983056 8.586951 2.458409 5.391225 26 C 11.812577 10.040204 9.744179 3.736385 4.832167 27 C 13.047327 11.342777 10.980900 4.875606 3.509408 28 C 13.224816 11.694981 11.193750 5.074081 2.595322 29 C 12.193003 10.809211 10.209112 4.227287 3.511381 30 C 10.865997 9.435922 8.869643 2.843749 4.834318 31 C 14.584246 13.101580 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177891 33 H 2.148646 3.228254 2.129892 7.348119 14.530759 34 H 5.852569 4.211138 4.460630 4.124697 11.207343 35 H 7.527463 6.992486 6.631742 5.388775 10.715860 36 H 6.043901 4.889515 4.045174 2.564764 9.716899 37 H 10.054822 8.032604 8.076624 3.348709 7.733642 38 H 11.852770 9.950862 9.786028 4.090295 5.633830 39 H 13.956597 12.179337 11.879778 5.838750 3.489605 40 H 12.511710 11.286175 10.589257 4.860615 3.493034 41 H 10.090120 8.811861 8.149818 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152931 43 H 4.154911 2.790453 2.084614 5.115225 12.454160 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615600 1.517734 0.000000 15 C 4.680086 4.131129 2.687284 1.565047 0.000000 16 C 5.075413 5.052017 3.896612 2.591106 1.482718 17 C 5.831843 5.769961 4.997894 3.828726 2.454723 18 C 6.420112 5.923810 5.313466 4.369764 2.813792 19 C 5.880973 5.002160 4.510771 3.882126 2.425413 20 C 4.915479 3.924098 3.181872 2.683271 1.472572 21 C 5.488509 4.801296 2.599130 1.471724 1.581687 22 C 6.617468 6.182502 3.884517 2.622742 2.681126 23 C 8.507603 8.410281 6.087728 4.796095 4.887172 24 C 8.803027 8.386426 6.042514 4.837522 4.723841 25 C 10.203481 9.658064 7.322811 6.191119 5.953950 26 C 11.288793 10.873978 8.488818 7.335704 7.193050 27 C 12.581052 12.067137 9.696164 8.585987 8.361270 28 C 12.892434 12.178962 9.888091 8.853128 8.484795 29 C 11.961970 11.113200 8.913057 7.937714 7.470596 30 C 10.597489 9.809871 7.586684 6.568778 6.139912 31 C 14.289505 13.516058 11.248602 10.248158 9.840689 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123580 5.452559 4.160395 2.760436 2.221624 35 H 7.487832 6.976960 6.342145 5.359613 3.797977 36 H 5.964517 4.904574 2.758844 2.181698 2.211476 37 H 9.279815 9.333728 7.032225 5.737959 5.863562 38 H 11.218093 10.984331 8.576800 7.390354 7.387640 39 H 13.432853 13.002718 10.603248 9.479053 9.310639 40 H 12.389235 11.395552 9.305747 8.417699 7.852785 41 H 9.921510 9.004404 6.888193 5.944419 5.410477 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901876 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640369 3.725785 4.038864 3.620601 2.644912 22 C 3.104053 4.127094 4.621800 4.560523 3.864020 23 C 4.749547 5.578011 6.285444 6.595018 6.128447 24 C 4.827605 5.531167 5.927140 6.117613 5.736727 25 C 6.067519 6.585295 6.785109 7.002155 6.782376 26 C 7.181441 7.699277 8.009282 8.322413 8.108974 27 C 8.371884 8.778102 8.951649 9.268386 9.156037 28 C 8.607247 8.896185 8.841006 9.080232 9.073075 29 C 7.711374 7.960691 7.756655 7.893811 7.915846 30 C 6.402092 6.755964 6.652830 6.765492 6.684004 31 C 9.965083 10.178105 10.037131 10.280998 10.346867 32 H 5.610223 6.297498 7.014749 6.626642 5.763082 33 H 5.521733 6.145562 6.050695 4.955843 3.930078 34 H 1.082012 2.111381 3.399329 3.844316 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378061 4.351429 3.677933 2.713044 37 H 5.576278 6.349176 7.144584 7.560263 7.137607 38 H 7.277439 7.885913 8.378619 8.743433 8.450249 39 H 9.256109 9.672048 9.917012 10.283976 10.163937 40 H 8.173655 8.321112 7.930463 7.993019 8.107837 41 H 5.810673 6.126932 5.869558 5.857319 5.793978 42 H 4.299661 5.241498 5.259015 4.250278 2.948861 43 H 4.684337 5.885553 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133960 3.767930 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707286 4.231643 32 H 6.315477 7.332220 9.050941 9.467977 10.897942 33 H 5.015767 6.466243 8.799937 8.613847 9.790046 34 H 2.970567 3.095082 4.331090 4.712671 6.045177 35 H 4.853002 5.237619 6.648625 6.199302 6.863498 36 H 1.085218 2.126522 4.476677 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288660 4.841487 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154672 5.889925 4.632301 3.404502 41 H 4.474332 3.737267 4.031205 2.675347 2.145878 42 H 2.759199 4.155282 6.490847 6.216837 7.364735 43 H 3.071433 4.103665 6.084772 6.131397 7.412077 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624960 12.745108 11.370412 33 H 11.060665 12.184844 12.180488 11.044726 9.796937 34 H 7.015300 8.278823 8.687499 7.934704 6.606604 35 H 8.041201 8.861475 8.658011 7.583659 6.612676 36 H 6.244986 7.312067 7.310672 6.236731 4.949912 37 H 2.926042 4.256369 5.285695 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609181 9.727380 9.769090 8.696821 7.431328 43 H 8.483128 9.704599 9.981004 9.093754 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469396 4.163579 0.000000 34 H 10.076696 5.522970 6.069704 0.000000 35 H 9.764626 8.052958 7.048924 4.189957 0.000000 36 H 8.628137 6.888608 4.887036 3.979839 5.095554 37 H 6.626178 9.743988 9.777936 5.031102 7.448029 38 H 4.584320 11.783613 11.265991 6.951088 8.482701 39 H 2.673877 14.058046 13.157547 9.082766 9.814476 40 H 2.675496 13.214884 11.231993 8.519237 7.681270 41 H 4.599064 10.739676 8.923918 6.167835 5.861513 42 H 11.075964 5.193386 2.573586 4.777062 6.232659 43 H 11.342344 4.808171 3.534769 4.762617 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283895 0.000000 39 H 8.303472 4.712070 2.456256 0.000000 40 H 6.566180 6.320947 4.954723 4.299459 0.000000 41 H 4.166699 4.772115 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825678 10.684846 8.972523 43 H 3.210382 6.966714 8.492582 10.558887 9.547264 41 42 43 41 H 0.000000 42 H 6.632671 0.000000 43 H 7.177238 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241882 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918775673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577823672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2149 375. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001213 -0.000000331 0.000000082 2 9 -0.000000276 -0.000001767 0.000000043 3 9 -0.000001050 0.000000842 -0.000000144 4 8 0.000001025 0.000000424 -0.000000005 5 1 0.000001083 0.000000516 0.000000069 6 7 0.000000046 0.000001456 0.000000010 7 7 0.000000684 0.000001038 0.000000036 8 7 0.000000246 0.000001341 -0.000000057 9 7 -0.000000053 0.000000033 0.000000070 10 7 -0.000000890 -0.000001069 0.000000010 11 6 0.000000614 0.000001088 0.000000031 12 6 -0.000000174 0.000001543 -0.000000057 13 6 0.000000253 0.000001329 -0.000000028 14 6 0.000000277 0.000000617 -0.000000051 15 6 -0.000000297 -0.000000006 -0.000000008 16 6 -0.000000016 -0.000000606 0.000000004 17 6 -0.000000348 -0.000001214 -0.000000008 18 6 -0.000001240 -0.000000953 0.000000019 19 6 -0.000001458 -0.000000273 -0.000000092 20 6 -0.000000946 0.000000142 -0.000000047 21 6 -0.000000003 0.000000487 -0.000000053 22 6 0.000000312 0.000000021 0.000000074 23 6 0.000001169 -0.000000469 0.000000054 24 6 0.000000463 -0.000000352 0.000000049 25 6 0.000000233 -0.000000501 -0.000000030 26 6 0.000000580 -0.000000751 0.000000050 27 6 0.000000340 -0.000000832 0.000000056 28 6 -0.000000372 -0.000000792 0.000000018 29 6 -0.000000815 -0.000000625 0.000000032 30 6 -0.000000462 -0.000000446 0.000000026 31 6 -0.000000561 -0.000001071 -0.000000182 32 1 0.000000937 0.000000884 0.000000048 33 1 -0.000000687 0.000001799 -0.000000065 34 1 0.000000537 -0.000000686 0.000000044 35 1 -0.000001487 -0.000001437 -0.000000069 36 1 -0.000000345 0.000000826 0.000000004 37 1 0.000001527 -0.000000796 0.000000087 38 1 0.000001148 -0.000000824 0.000000086 39 1 0.000000674 -0.000001098 0.000000036 40 1 -0.000001315 -0.000000523 -0.000000076 41 1 -0.000000831 -0.000000238 -0.000000042 42 1 -0.000000324 0.000001563 -0.000000039 43 1 0.000000589 0.000001710 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 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 0.000000187 RMS 0.000000052 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 71 125 DE= -8.32D-11 DEPred=-3.05D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00250 0.00316 0.00428 0.00994 0.01060 Eigenvalues --- 0.01327 0.01394 0.01552 0.01723 0.01822 Eigenvalues --- 0.01896 0.01945 0.01967 0.02059 0.02103 Eigenvalues --- 0.02134 0.02156 0.02165 0.02202 0.02206 Eigenvalues --- 0.02218 0.02231 0.02267 0.02313 0.02378 Eigenvalues --- 0.02485 0.02528 0.02604 0.02653 0.02956 Eigenvalues --- 0.03506 0.03847 0.04893 0.05302 0.05540 Eigenvalues --- 0.05799 0.06095 0.06449 0.06935 0.07104 Eigenvalues --- 0.08103 0.08494 0.09256 0.10523 0.12077 Eigenvalues --- 0.13145 0.15161 0.15833 0.15867 0.15977 Eigenvalues --- 0.15999 0.16007 0.16029 0.16061 0.16250 Eigenvalues --- 0.16633 0.17586 0.18919 0.20670 0.21021 Eigenvalues --- 0.22024 0.22595 0.22910 0.23383 0.23882 Eigenvalues --- 0.23967 0.24470 0.24844 0.24950 0.25009 Eigenvalues --- 0.25206 0.25486 0.25966 0.26876 0.28258 Eigenvalues --- 0.30074 0.30127 0.31008 0.31642 0.32983 Eigenvalues --- 0.33339 0.34099 0.34347 0.34940 0.35001 Eigenvalues --- 0.35209 0.35314 0.35331 0.35400 0.35417 Eigenvalues --- 0.35468 0.35621 0.35702 0.35799 0.35956 Eigenvalues --- 0.36087 0.36703 0.37012 0.40528 0.42112 Eigenvalues --- 0.42541 0.43162 0.44565 0.45879 0.46616 Eigenvalues --- 0.46866 0.47660 0.48283 0.49503 0.50171 Eigenvalues --- 0.51031 0.51705 0.52540 0.52758 0.54137 Eigenvalues --- 0.54936 0.56595 0.58095 0.58409 0.61687 Eigenvalues --- 0.64256 0.68301 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.31457059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68497 0.31503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 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0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.849640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678220 5.265765 7.283578 2 9 0 -1.111021 8.030002 3.892838 3 9 0 3.897581 9.709768 3.962291 4 8 0 3.114829 5.645530 4.846761 5 1 0 3.305224 5.419892 3.914577 6 7 0 5.271675 7.433094 0.934561 7 7 0 4.407506 6.016301 2.458057 8 7 0 4.979569 7.079157 3.073161 9 7 0 2.051296 7.512386 8.467069 10 7 0 -0.486833 9.388487 15.400548 11 6 0 4.606343 6.279149 1.178521 12 6 0 5.483533 7.910208 2.148479 13 6 0 4.950072 7.183754 4.521700 14 6 0 3.545556 6.938742 5.042105 15 6 0 2.435126 8.036271 4.933718 16 6 0 1.072694 7.564826 4.587351 17 6 0 0.123244 8.443635 4.216138 18 6 0 0.363704 9.863856 4.398396 19 6 0 1.651385 10.255463 4.347572 20 6 0 2.672412 9.404195 4.442853 21 6 0 3.087098 7.561452 6.294311 22 6 0 2.307782 6.889507 7.353873 23 6 0 1.028174 5.482486 8.855849 24 6 0 1.325811 6.727919 9.335113 25 6 0 0.937912 7.282065 10.646772 26 6 0 0.400828 6.470002 11.652970 27 6 0 0.030663 7.006971 12.875371 28 6 0 0.199817 8.375830 13.111720 29 6 0 0.742310 9.196086 12.116955 30 6 0 1.107118 8.648731 10.896915 31 6 0 -0.179967 8.936398 14.377768 32 1 0 4.258703 5.613558 0.402089 33 1 0 5.981539 8.834235 2.400705 34 1 0 0.846890 6.508613 4.651977 35 1 0 -0.458159 10.489137 4.741426 36 1 0 3.722815 8.338666 6.706017 37 1 0 0.461541 4.693795 9.328507 38 1 0 0.278757 5.404586 11.491272 39 1 0 -0.383118 6.371494 13.650022 40 1 0 0.873992 10.256039 12.302678 41 1 0 1.528124 9.277133 10.121278 42 1 0 5.324966 8.165700 4.797644 43 1 0 5.599285 6.415115 4.949492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188255 0.000000 3 F 5.975423 5.283232 0.000000 4 O 2.854145 4.945047 4.232378 0.000000 5 H 3.744471 5.129948 4.330843 0.977819 0.000000 6 N 7.610536 7.060207 4.029706 4.811723 4.098830 7 N 5.594458 6.047125 4.020502 2.741239 1.921504 8 N 5.649328 6.218622 2.980162 2.945878 2.502913 9 N 2.566544 5.584958 5.341375 4.209856 5.164886 10 N 9.357858 11.604416 12.253981 11.762828 12.730160 11 C 6.846355 6.566678 4.474469 4.010246 3.149164 12 C 6.916844 6.822410 3.007253 4.245026 3.750441 13 C 4.691660 6.152109 2.793103 2.416591 2.487032 14 C 3.363034 4.918879 2.994747 1.376983 1.906826 15 C 3.710857 3.695758 2.425497 2.487007 2.939585 16 C 3.594716 2.338236 3.601592 2.814482 3.168210 17 C 4.682520 1.341278 3.989129 4.144473 4.399881 18 C 5.585219 2.406954 3.564017 5.056085 5.351209 19 C 5.789468 3.576359 2.343421 4.862340 5.128881 20 C 5.117103 4.062670 1.351057 3.806105 4.068685 21 C 2.869455 4.859096 3.272684 2.401443 3.208892 22 C 1.742937 4.996769 4.688727 2.912802 3.870841 23 C 1.715099 5.974735 7.074625 4.522555 5.441052 24 C 2.543793 6.103436 6.661280 4.951511 5.917028 25 C 3.990563 7.097405 7.702965 6.407600 7.375249 26 C 4.708875 8.058470 9.048200 7.373604 8.331925 27 C 6.083946 9.112405 10.084700 8.707708 9.671473 28 C 6.769448 9.318029 9.958158 9.179400 10.147343 29 C 6.299594 8.510622 8.758890 8.431549 9.386542 30 C 4.982653 7.372927 7.549934 7.046594 8.000632 31 C 8.200850 10.565139 11.211898 10.607808 11.575437 32 H 7.357632 6.845324 5.439153 4.589616 3.644750 33 H 7.422600 7.292301 2.747360 4.936502 4.594802 34 H 3.026731 2.593132 4.475464 2.434420 2.787916 35 H 6.189530 2.682103 4.492988 6.019790 6.367416 36 H 3.735862 5.601358 3.072214 3.328582 4.060265 37 H 2.447283 6.568845 8.109417 5.294505 6.158278 38 H 4.436491 8.158461 9.397661 7.228477 8.158801 39 H 6.782578 9.923866 11.104980 9.500530 10.454104 40 H 7.123271 8.923056 8.888339 9.048141 9.982958 41 H 4.915908 6.878509 6.613216 6.597477 7.520607 42 H 5.280933 6.500694 2.262607 3.352369 3.521169 43 H 4.705711 6.982305 3.837330 2.602947 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625573 6.152781 0.000000 10 N 15.692316 14.241990 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423180 12 C 1.321408 2.200126 1.341515 7.201603 14.609857 13 C 3.610147 2.432271 1.452609 4.906816 12.360022 14 C 4.482833 2.875962 2.439846 3.780511 11.382388 15 C 4.939949 3.754924 3.294227 3.592541 10.950839 16 C 5.567016 4.248857 4.218094 4.001578 11.076240 17 C 6.188399 5.228546 5.172242 4.759729 11.240817 18 C 6.480350 5.909393 5.551307 4.993143 11.045213 19 C 5.720220 5.397866 4.773872 4.965346 11.291232 20 C 4.790566 4.292759 3.550328 4.489882 11.404042 21 C 5.789281 4.341406 3.766943 2.407524 9.951613 22 C 7.091383 5.398179 5.049644 1.301142 8.877149 23 C 9.195596 7.255107 7.183478 2.306171 7.770790 24 C 9.307867 7.569487 7.258468 1.376669 6.866863 25 C 10.636322 8.983055 8.586952 2.458409 5.391225 26 C 11.812578 10.040206 9.744181 3.736385 4.832167 27 C 13.047327 11.342778 10.980902 4.875605 3.509407 28 C 13.224814 11.694980 11.193751 5.074080 2.595322 29 C 12.192999 10.809209 10.209112 4.227287 3.511381 30 C 10.865994 9.435919 8.869643 2.843748 4.834318 31 C 14.584243 13.101579 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177886 33 H 2.148646 3.228254 2.129892 7.348120 14.530759 34 H 5.852570 4.211132 4.460629 4.124691 11.207331 35 H 7.527458 6.992476 6.631739 5.388769 10.715836 36 H 6.043900 4.889513 4.045174 2.564765 9.716900 37 H 10.054824 8.032605 8.076626 3.348709 7.733643 38 H 11.852773 9.950865 9.786031 4.090295 5.633830 39 H 13.956598 12.179339 11.879780 5.838750 3.489606 40 H 12.511704 11.286171 10.589256 4.860614 3.493034 41 H 10.090115 8.811856 8.149817 2.474762 5.651827 42 H 3.932298 3.306859 2.067297 4.960687 12.152934 43 H 4.154911 2.790455 2.084615 5.115230 12.454170 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615601 1.517734 0.000000 15 C 4.680082 4.131129 2.687284 1.565047 0.000000 16 C 5.075407 5.052018 3.896612 2.591105 1.482718 17 C 5.831834 5.769961 4.997893 3.828726 2.454723 18 C 6.420102 5.923809 5.313466 4.369764 2.813792 19 C 5.880964 5.002159 4.510771 3.882126 2.425413 20 C 4.915472 3.924098 3.181872 2.683271 1.472572 21 C 5.488507 4.801297 2.599130 1.471724 1.581687 22 C 6.617468 6.182503 3.884518 2.622742 2.681126 23 C 8.507604 8.410283 6.087729 4.796096 4.887172 24 C 8.803027 8.386427 6.042516 4.837523 4.723838 25 C 10.203480 9.658064 7.322814 6.191120 5.953945 26 C 11.288794 10.873980 8.488821 7.335705 7.193047 27 C 12.581052 12.067139 9.696167 8.585988 8.361265 28 C 12.892431 12.178962 9.888095 8.853128 8.484788 29 C 11.961965 11.113199 8.913060 7.937713 7.470588 30 C 10.597485 9.809870 7.586688 6.568778 6.139905 31 C 14.289502 13.516057 11.248606 10.248158 9.840682 32 H 1.080144 3.134436 4.462588 4.877954 5.452580 33 H 3.148550 1.079562 2.878651 4.062499 4.430569 34 H 5.123577 5.452561 4.160395 2.760436 2.221624 35 H 7.487822 6.976959 6.342145 5.359613 3.797977 36 H 5.964515 4.904574 2.758844 2.181698 2.211476 37 H 9.279817 9.333730 7.032226 5.737959 5.863562 38 H 11.218096 10.984334 8.576803 7.390356 7.387639 39 H 13.432854 13.002719 10.603252 9.479055 9.310636 40 H 12.389228 11.395550 9.305751 8.417698 7.852776 41 H 9.921504 9.004402 6.888196 5.944418 5.410468 42 H 4.144098 2.666176 1.086697 2.175199 2.895936 43 H 3.901877 3.177164 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725785 4.038865 3.620602 2.644912 22 C 3.104052 4.127093 4.621800 4.560523 3.864020 23 C 4.749547 5.578012 6.285444 6.595018 6.128446 24 C 4.827601 5.531162 5.927135 6.117609 5.736724 25 C 6.067512 6.585285 6.785099 7.002147 6.782370 26 C 7.181436 7.699270 8.009274 8.322407 8.108969 27 C 8.371876 8.778092 8.951638 9.268377 9.156030 28 C 8.607236 8.896170 8.840989 9.080218 9.073066 29 C 7.711362 7.960674 7.756637 7.893796 7.915836 30 C 6.402080 6.755949 6.652814 6.765480 6.683995 31 C 9.965071 10.178088 10.037112 10.280983 10.346857 32 H 5.610215 6.297485 7.014736 6.626630 5.763073 33 H 5.521737 6.145566 6.050699 4.955846 3.930081 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378061 4.351430 3.677934 2.713044 37 H 5.576279 6.349178 7.144585 7.560265 7.137607 38 H 7.277437 7.885910 8.378615 8.743430 8.450247 39 H 9.256102 9.672039 9.917001 10.283968 10.163931 40 H 8.173640 8.321091 7.930440 7.993001 8.107824 41 H 5.810659 6.126915 5.869540 5.857304 5.793967 42 H 4.299662 5.241499 5.259017 4.250280 2.948863 43 H 4.684336 5.885552 6.293555 5.540442 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486389 5.518873 4.950490 3.764434 2.421399 30 C 5.127033 4.133959 3.767930 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315475 7.332219 9.050942 9.467976 10.897940 33 H 5.015768 6.466245 8.799939 8.613848 9.790047 34 H 2.970566 3.095080 4.331089 4.712666 6.045170 35 H 4.853003 5.237619 6.648626 6.199297 6.863487 36 H 1.085218 2.126522 4.476677 3.905417 4.939802 37 H 4.931871 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946878 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737266 4.031204 2.675346 2.145878 42 H 2.759199 4.155283 6.490847 6.216838 7.364737 43 H 3.071435 4.103667 6.084774 6.131402 7.412085 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243892 13.624956 12.745101 11.370406 33 H 11.060666 12.184845 12.180488 11.044726 9.796937 34 H 7.015295 8.278816 8.687488 7.934692 6.606593 35 H 8.041191 8.861462 8.657992 7.583637 6.612657 36 H 6.244986 7.312067 7.310673 6.236733 4.949914 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609183 9.727383 9.769093 8.696824 7.431330 43 H 8.483136 9.704607 9.981014 9.093763 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469396 4.163579 0.000000 34 H 10.076685 5.522965 6.069709 0.000000 35 H 9.764604 8.052944 7.048928 4.189956 0.000000 36 H 8.628138 6.888606 4.887037 3.979838 5.095556 37 H 6.626179 9.743990 9.777938 5.031102 7.448031 38 H 4.584320 11.783616 11.265994 6.951086 8.482696 39 H 2.673877 14.058047 13.157548 9.082760 9.814464 40 H 2.675495 13.214875 11.231992 8.519223 7.681244 41 H 4.599063 10.739668 8.923917 6.167823 5.861492 42 H 11.075966 5.193386 2.573586 4.777062 6.232661 43 H 11.342355 4.808173 3.534767 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585516 2.283897 0.000000 39 H 8.303473 4.712071 2.456256 0.000000 40 H 6.566181 6.320947 4.954723 4.299458 0.000000 41 H 4.166701 4.772114 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825680 10.684849 8.972526 43 H 3.210384 6.966716 8.492589 10.558895 9.547274 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177247 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241886 0.0642010 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2922160992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2581208872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2870 574. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001172 -0.000000203 0.000000046 2 9 -0.000000258 -0.000001778 -0.000000003 3 9 -0.000001098 0.000000808 -0.000000090 4 8 0.000000993 0.000000449 0.000000051 5 1 0.000001088 0.000000458 0.000000044 6 7 0.000000087 0.000001402 -0.000000008 7 7 0.000000848 0.000000952 0.000000021 8 7 0.000000187 0.000001377 0.000000050 9 7 0.000000106 -0.000000043 0.000000001 10 7 -0.000000806 -0.000001151 -0.000000044 11 6 0.000000634 0.000001076 0.000000034 12 6 -0.000000310 0.000001604 -0.000000097 13 6 0.000000175 0.000001386 -0.000000018 14 6 0.000000260 0.000000601 0.000000052 15 6 -0.000000199 0.000000132 0.000000017 16 6 -0.000000038 -0.000000621 0.000000024 17 6 -0.000000464 -0.000001169 0.000000007 18 6 -0.000001163 -0.000000954 -0.000000094 19 6 -0.000001418 -0.000000343 -0.000000090 20 6 -0.000000967 0.000000165 -0.000000026 21 6 0.000000016 0.000000462 -0.000000043 22 6 0.000000377 0.000000114 0.000000016 23 6 0.000001076 -0.000000503 0.000000074 24 6 0.000000465 -0.000000370 0.000000037 25 6 0.000000169 -0.000000527 0.000000018 26 6 0.000000643 -0.000000750 0.000000009 27 6 0.000000337 -0.000000968 0.000000022 28 6 -0.000000318 -0.000000859 -0.000000045 29 6 -0.000000716 -0.000000546 -0.000000087 30 6 -0.000000540 -0.000000450 -0.000000052 31 6 -0.000000696 -0.000000890 0.000000132 32 1 0.000000991 0.000000859 0.000000037 33 1 -0.000000707 0.000001852 -0.000000061 34 1 0.000000535 -0.000000768 0.000000044 35 1 -0.000001519 -0.000001409 -0.000000073 36 1 -0.000000392 0.000000799 -0.000000028 37 1 0.000001491 -0.000000808 0.000000111 38 1 0.000001148 -0.000000839 0.000000072 39 1 0.000000676 -0.000001113 0.000000078 40 1 -0.000001306 -0.000000487 -0.000000049 41 1 -0.000000832 -0.000000227 -0.000000043 42 1 -0.000000321 0.000001578 -0.000000041 43 1 0.000000594 0.000001703 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 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 71 126 DE= 2.59D-11 DEPred=-4.85D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00321 0.00422 0.00994 0.01059 Eigenvalues --- 0.01327 0.01394 0.01552 0.01723 0.01822 Eigenvalues --- 0.01896 0.01945 0.01967 0.02060 0.02103 Eigenvalues --- 0.02134 0.02156 0.02165 0.02202 0.02206 Eigenvalues --- 0.02218 0.02230 0.02266 0.02313 0.02378 Eigenvalues --- 0.02485 0.02529 0.02604 0.02653 0.02957 Eigenvalues --- 0.03506 0.03859 0.04882 0.05301 0.05540 Eigenvalues --- 0.05799 0.06086 0.06441 0.06930 0.07098 Eigenvalues --- 0.08101 0.08491 0.09255 0.10522 0.12075 Eigenvalues --- 0.13146 0.15151 0.15833 0.15867 0.15976 Eigenvalues --- 0.15999 0.16007 0.16028 0.16061 0.16249 Eigenvalues --- 0.16633 0.17586 0.18902 0.20671 0.21020 Eigenvalues --- 0.22024 0.22591 0.22910 0.23375 0.23881 Eigenvalues --- 0.23966 0.24470 0.24842 0.24950 0.25008 Eigenvalues --- 0.25207 0.25486 0.25966 0.26871 0.28254 Eigenvalues --- 0.30072 0.30126 0.31011 0.31641 0.32982 Eigenvalues --- 0.33339 0.34096 0.34347 0.34940 0.35000 Eigenvalues --- 0.35209 0.35310 0.35331 0.35399 0.35417 Eigenvalues --- 0.35467 0.35621 0.35700 0.35799 0.35957 Eigenvalues --- 0.36086 0.36703 0.37012 0.40529 0.42107 Eigenvalues --- 0.42540 0.43142 0.44565 0.45879 0.46616 Eigenvalues --- 0.46860 0.47660 0.48284 0.49502 0.50171 Eigenvalues --- 0.51032 0.51705 0.52534 0.52758 0.54138 Eigenvalues --- 0.54928 0.56595 0.58096 0.58408 0.61687 Eigenvalues --- 0.64256 0.68292 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.76767500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57421799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 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1.24678 D78 -1.90954 -0.00000 0.00000 -0.00004 -0.00004 -1.90957 D79 -2.69605 -0.00000 0.00000 -0.00004 -0.00004 -2.69608 D80 0.43078 -0.00000 0.00000 -0.00004 -0.00004 0.43075 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01050 D85 -2.95245 0.00000 0.00000 0.00000 0.00000 -2.95244 D86 0.18987 -0.00000 0.00000 0.00000 0.00000 0.18987 D87 0.20051 -0.00000 0.00000 0.00000 0.00000 0.20051 D88 -2.94036 -0.00000 0.00000 -0.00000 -0.00000 -2.94036 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.856620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678153 5.265798 7.283552 2 9 0 -1.111029 8.029985 3.892776 3 9 0 3.897561 9.709779 3.962275 4 8 0 3.114826 5.645541 4.846768 5 1 0 3.305246 5.419889 3.914593 6 7 0 5.271708 7.433069 0.934581 7 7 0 4.407561 6.016275 2.458088 8 7 0 4.979585 7.079157 3.073183 9 7 0 2.051278 7.512399 8.467067 10 7 0 -0.486749 9.388449 15.400599 11 6 0 4.606406 6.279109 1.178550 12 6 0 5.483536 7.910209 2.148495 13 6 0 4.950064 7.183774 4.521719 14 6 0 3.545542 6.938758 5.042107 15 6 0 2.435107 8.036278 4.933696 16 6 0 1.072682 7.564823 4.587314 17 6 0 0.123230 8.443625 4.216090 18 6 0 0.363680 9.863849 4.398348 19 6 0 1.651358 10.255463 4.347536 20 6 0 2.672390 9.404201 4.442829 21 6 0 3.087064 7.561473 6.294302 22 6 0 2.307746 6.889528 7.353861 23 6 0 1.028119 5.482513 8.855828 24 6 0 1.325785 6.727934 9.335106 25 6 0 0.937907 7.282069 10.646776 26 6 0 0.400818 6.470002 11.652968 27 6 0 0.030675 7.006960 12.875380 28 6 0 0.199857 8.375812 13.111748 29 6 0 0.742356 9.196072 12.116989 30 6 0 1.107140 8.648729 10.896937 31 6 0 -0.179902 8.936369 14.377808 32 1 0 4.258796 5.613495 0.402124 33 1 0 5.981512 8.834254 2.400712 34 1 0 0.846885 6.508608 4.651936 35 1 0 -0.458190 10.489126 4.741368 36 1 0 3.722770 8.338695 6.706010 37 1 0 0.461475 4.693827 9.328481 38 1 0 0.278726 5.404590 11.491255 39 1 0 -0.383111 6.371480 13.650026 40 1 0 0.874061 10.256020 12.302727 41 1 0 1.528152 9.277134 10.121305 42 1 0 5.324945 8.165728 4.797656 43 1 0 5.599278 6.415147 4.949531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188220 0.000000 3 F 5.975417 5.283230 0.000000 4 O 2.854146 4.945050 4.232379 0.000000 5 H 3.744471 5.129967 4.330850 0.977819 0.000000 6 N 7.610528 7.060209 4.029717 4.811716 4.098821 7 N 5.594460 6.047164 4.020529 2.741241 1.921504 8 N 5.649330 6.218631 2.980173 2.945876 2.502908 9 N 2.566543 5.584999 5.341385 4.209853 5.164887 10 N 9.357858 11.604531 12.254006 11.762824 12.730162 11 C 6.846350 6.566707 4.474493 4.010242 3.149159 12 C 6.916838 6.822400 3.007253 4.245019 3.750432 13 C 4.691668 6.152112 2.793105 2.416592 2.487030 14 C 3.363036 4.918881 2.994748 1.376983 1.906827 15 C 3.710843 3.695759 2.425498 2.487006 2.939592 16 C 3.594692 2.338236 3.601591 2.814482 3.168223 17 C 4.682488 1.341278 3.989128 4.144475 4.399898 18 C 5.585187 2.406954 3.564017 5.056086 5.351225 19 C 5.789444 3.576359 2.343422 4.862340 5.128894 20 C 5.117088 4.062670 1.351057 3.806106 4.068695 21 C 2.869454 4.859096 3.272686 2.401442 3.208894 22 C 1.742937 4.996776 4.688729 2.912799 3.870842 23 C 1.715099 5.974734 7.074626 4.522553 5.441051 24 C 2.543793 6.103471 6.661287 4.951507 5.917028 25 C 3.990563 7.097467 7.702978 6.407597 7.375249 26 C 4.708873 8.058524 9.048211 7.373597 8.331920 27 C 6.083944 9.112477 10.084715 8.707701 9.671470 28 C 6.769447 9.318125 9.958179 9.179396 10.147344 29 C 6.299594 8.510727 8.758914 8.431548 9.386547 30 C 4.982653 7.373018 7.549954 7.046594 8.000638 31 C 8.200850 10.565247 11.211922 10.607804 11.575438 32 H 7.357626 6.845370 5.439183 4.589614 3.644747 33 H 7.422594 7.292272 2.747339 4.936494 4.594793 34 H 3.026712 2.593133 4.475462 2.434420 2.787925 35 H 6.189492 2.682104 4.492988 6.019790 6.367431 36 H 3.735867 5.601357 3.072215 3.328582 4.060266 37 H 2.447283 6.568836 8.109416 5.294505 6.158278 38 H 4.436488 8.158492 9.397667 7.228466 8.158791 39 H 6.782576 9.923932 11.104994 9.500521 10.454098 40 H 7.123272 8.923177 8.888367 9.048142 9.982967 41 H 4.915909 6.878607 6.613239 6.597480 7.520617 42 H 5.280943 6.500692 2.262604 3.352370 3.521167 43 H 4.705727 6.982309 3.837331 2.602951 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625579 6.152778 0.000000 10 N 15.692323 14.241995 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821264 15.423193 12 C 1.321408 2.200126 1.341515 7.201598 14.609851 13 C 3.610147 2.432270 1.452609 4.906804 12.359998 14 C 4.482830 2.875970 2.439847 3.780509 11.382386 15 C 4.939949 3.754947 3.294231 3.592560 10.950874 16 C 5.567013 4.248885 4.218098 4.001610 11.076307 17 C 6.188404 5.228584 5.172252 4.759765 11.240908 18 C 6.480364 5.909434 5.551320 4.993173 11.045304 19 C 5.720236 5.397906 4.773886 4.965367 11.291298 20 C 4.790576 4.292791 3.550339 4.489899 11.404084 21 C 5.789281 4.341416 3.766945 2.407524 9.951614 22 C 7.091380 5.398184 5.049643 1.301142 8.877149 23 C 9.195590 7.255109 7.183477 2.306171 7.770790 24 C 9.307865 7.569491 7.258464 1.376669 6.866863 25 C 10.636323 8.983059 8.586946 2.458409 5.391225 26 C 11.812573 10.040203 9.744172 3.736385 4.832167 27 C 13.047325 11.342776 10.980892 4.875605 3.509408 28 C 13.224819 11.694984 11.193744 5.074081 2.595323 29 C 12.193009 10.809219 10.209107 4.227288 3.511381 30 C 10.866002 9.435930 8.869640 2.843749 4.834319 31 C 14.584249 13.101584 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574514 16.177908 33 H 2.148646 3.228254 2.129892 7.348109 14.530746 34 H 5.852557 4.211149 4.460628 4.124729 11.207400 35 H 7.527473 6.992518 6.631752 5.388800 10.715946 36 H 6.043903 4.889521 4.045176 2.564756 9.716888 37 H 10.054817 8.032606 8.076625 3.348709 7.733642 38 H 11.852762 9.950856 9.786020 4.090294 5.633831 39 H 13.956593 12.179334 11.879769 5.838750 3.489605 40 H 12.511719 11.286186 10.589253 4.860615 3.493035 41 H 10.090128 8.811873 8.149817 2.474763 5.651828 42 H 3.932299 3.306860 2.067297 4.960677 12.152910 43 H 4.154912 2.790444 2.084613 5.115205 12.454118 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060497 3.615595 1.517734 0.000000 15 C 4.680097 4.131121 2.687284 1.565046 0.000000 16 C 5.075425 5.052006 3.896613 2.591107 1.482718 17 C 5.831864 5.769953 4.997895 3.828727 2.454723 18 C 6.420139 5.923806 5.313467 4.369764 2.813792 19 C 5.881001 5.002158 4.510772 3.882125 2.425413 20 C 4.915499 3.924095 3.181873 2.683270 1.472572 21 C 5.488513 4.801293 2.599130 1.471724 1.581688 22 C 6.617471 6.182497 3.884515 2.622742 2.681129 23 C 8.507602 8.410278 6.087729 4.796096 4.887172 24 C 8.803029 8.386421 6.042507 4.837522 4.723851 25 C 10.203485 9.658058 7.322799 6.191118 5.953966 26 C 11.288792 10.873970 8.488806 7.335701 7.193063 27 C 12.581054 12.067130 9.696149 8.585984 8.361287 28 C 12.892441 12.178956 9.888074 8.853126 8.484819 29 C 11.961981 11.113195 8.913040 7.937713 7.470624 30 C 10.597500 9.809867 7.586670 6.568778 6.139937 31 C 14.289513 13.516051 11.248584 10.248156 9.840716 32 H 1.080144 3.134436 4.462588 4.877960 5.452602 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123581 5.452544 4.160395 2.760437 2.221624 35 H 7.487860 6.976956 6.342145 5.359611 3.797976 36 H 5.964522 4.904574 2.758844 2.181699 2.211477 37 H 9.279814 9.333724 7.032228 5.737960 5.863560 38 H 11.218087 10.984322 8.576790 7.390350 7.387647 39 H 13.432852 13.002709 10.603233 9.479050 9.310655 40 H 12.389251 11.395549 9.305728 8.417699 7.852817 41 H 9.921525 9.004402 6.888178 5.944420 5.410506 42 H 4.144099 2.666177 1.086697 2.175198 2.895933 43 H 3.901871 3.177171 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725785 4.038861 3.620598 2.644911 22 C 3.104061 4.127098 4.621800 4.560521 3.864021 23 C 4.749549 5.578009 6.285436 6.595011 6.128444 24 C 4.827627 5.531190 5.927157 6.117623 5.736735 25 C 6.067553 6.585335 6.785144 7.002179 6.782392 26 C 7.181469 7.699312 8.009312 8.322433 8.108987 27 C 8.371919 8.778148 8.951691 9.268414 9.156055 28 C 8.607293 8.896246 8.841064 9.080272 9.073101 29 C 7.711427 7.960760 7.756722 7.893858 7.915876 30 C 6.402139 6.756025 6.652887 6.765532 6.684030 31 C 9.965134 10.178173 10.037197 10.281045 10.346896 32 H 5.610242 6.297530 7.014788 6.626679 5.763109 33 H 5.521711 6.145539 6.050674 4.955823 3.930059 34 H 1.082012 2.111381 3.399329 3.844316 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326668 36 H 3.480046 4.378059 4.351423 3.677927 2.713041 37 H 5.576276 6.349169 7.144571 7.560253 7.137602 38 H 7.277456 7.885933 8.378635 8.743443 8.450256 39 H 9.256141 9.672089 9.917050 10.284002 10.163954 40 H 8.173714 8.321191 7.930542 7.993075 8.107872 41 H 5.810725 6.126999 5.869622 5.857364 5.794007 42 H 4.299660 5.241496 5.259013 4.250275 2.948859 43 H 4.684338 5.885555 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031935 2.508899 1.400122 27 C 7.277334 5.973777 4.413120 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727469 6.624251 5.707286 4.231643 32 H 6.315484 7.332224 9.050942 9.467983 10.897951 33 H 5.015759 6.466236 8.799932 8.613838 9.790036 34 H 2.970572 3.095096 4.331100 4.712699 6.045216 35 H 4.852997 5.237617 6.648614 6.199319 6.863537 36 H 1.085218 2.126521 4.476677 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210129 2.943448 38 H 6.288658 4.841486 2.741010 2.737982 2.161618 39 H 8.219785 6.866642 5.076038 4.654666 3.404962 40 H 6.946880 6.154672 5.889925 4.632301 3.404502 41 H 4.474332 3.737268 4.031205 2.675347 2.145878 42 H 2.759200 4.155282 6.490849 6.216831 7.364724 43 H 3.071431 4.103660 6.084772 6.131382 7.412053 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243900 13.624974 12.745128 11.370430 33 H 11.060654 12.184832 12.180476 11.044714 9.796926 34 H 7.015334 8.278864 8.687549 7.934760 6.606655 35 H 8.041235 8.861524 8.658081 7.583738 6.612741 36 H 6.244980 7.312059 7.310661 6.236718 4.949900 37 H 2.926041 4.256368 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727367 9.769073 8.696802 7.431312 43 H 8.483104 9.704569 9.980968 9.093717 7.780734 31 32 33 34 35 31 C 0.000000 32 H 15.035401 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076751 5.522977 6.069682 0.000000 35 H 9.764706 8.052998 7.048903 4.189958 0.000000 36 H 8.628126 6.888615 4.887032 3.979844 5.095547 37 H 6.626178 9.743988 9.777931 5.031108 7.448012 38 H 4.584320 11.783608 11.265981 6.951111 8.482719 39 H 2.673877 14.058049 13.157535 9.082803 9.814521 40 H 2.675496 13.214909 11.231980 8.519298 7.681366 41 H 4.599064 10.739700 8.923907 6.167890 5.861587 42 H 11.075945 5.193387 2.573587 4.777061 6.232656 43 H 11.342305 4.808165 3.534779 4.762619 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585513 2.283894 0.000000 39 H 8.303466 4.712069 2.456256 0.000000 40 H 6.566165 6.320946 4.954723 4.299459 0.000000 41 H 4.166684 4.772114 4.293533 4.954556 2.478841 42 H 2.497739 7.499054 8.825671 10.684834 8.972502 43 H 3.210379 6.966718 8.492564 10.558858 9.547223 41 42 43 41 H 0.000000 42 H 6.632654 0.000000 43 H 7.177205 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906704128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565752470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000046 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3422 2680. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001216 -0.000000349 0.000000073 2 9 -0.000000242 -0.000001768 0.000000011 3 9 -0.000001188 0.000000876 -0.000000027 4 8 0.000001110 0.000000353 -0.000000029 5 1 0.000001066 0.000000577 0.000000150 6 7 -0.000000144 0.000001511 0.000000006 7 7 0.000000523 0.000001216 0.000000070 8 7 0.000000215 0.000001276 -0.000000110 9 7 -0.000000046 0.000000044 0.000000014 10 7 -0.000000874 -0.000001063 0.000000070 11 6 0.000000923 0.000001005 -0.000000069 12 6 -0.000000084 0.000001497 -0.000000058 13 6 0.000000387 0.000001301 0.000000057 14 6 0.000000235 0.000000452 -0.000000058 15 6 -0.000000365 0.000000271 0.000000117 16 6 0.000000109 -0.000000657 0.000000045 17 6 -0.000000409 -0.000001160 -0.000000040 18 6 -0.000001403 -0.000001005 -0.000000029 19 6 -0.000001183 -0.000000391 -0.000000083 20 6 -0.000000987 0.000000159 -0.000000136 21 6 0.000000064 0.000000568 -0.000000164 22 6 0.000000240 0.000000010 0.000000084 23 6 0.000001168 -0.000000572 0.000000082 24 6 0.000000458 -0.000000331 0.000000046 25 6 0.000000249 -0.000000484 -0.000000044 26 6 0.000000521 -0.000000795 0.000000098 27 6 0.000000381 -0.000001006 0.000000084 28 6 -0.000000369 -0.000000772 0.000000064 29 6 -0.000000832 -0.000000540 -0.000000036 30 6 -0.000000416 -0.000000399 0.000000041 31 6 -0.000000578 -0.000001048 -0.000000242 32 1 0.000000909 0.000000901 0.000000096 33 1 -0.000000701 0.000001759 -0.000000073 34 1 0.000000525 -0.000000631 0.000000059 35 1 -0.000001508 -0.000001436 -0.000000083 36 1 -0.000000376 0.000000728 -0.000000018 37 1 0.000001569 -0.000000762 0.000000032 38 1 0.000001161 -0.000000757 0.000000130 39 1 0.000000725 -0.000001080 0.000000034 40 1 -0.000001355 -0.000000530 -0.000000085 41 1 -0.000000911 -0.000000247 -0.000000028 42 1 -0.000000336 0.000001510 -0.000000066 43 1 0.000000552 0.000001770 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 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 0.000000184 RMS 0.000000061 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 69 71 127 DE= -2.32D-11 DEPred=-2.86D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00269 0.00316 0.00456 0.00901 0.01005 Eigenvalues --- 0.01327 0.01413 0.01547 0.01718 0.01822 Eigenvalues --- 0.01894 0.01943 0.01966 0.02060 0.02103 Eigenvalues --- 0.02132 0.02154 0.02165 0.02202 0.02208 Eigenvalues --- 0.02216 0.02232 0.02264 0.02309 0.02378 Eigenvalues --- 0.02485 0.02528 0.02604 0.02650 0.02937 Eigenvalues --- 0.03475 0.03828 0.04942 0.05363 0.05511 Eigenvalues --- 0.05794 0.06096 0.06442 0.06990 0.07134 Eigenvalues --- 0.08088 0.08456 0.09238 0.10543 0.12136 Eigenvalues --- 0.13178 0.15074 0.15853 0.15868 0.15971 Eigenvalues --- 0.16000 0.16008 0.16024 0.16067 0.16271 Eigenvalues --- 0.16636 0.17583 0.18989 0.20732 0.21018 Eigenvalues --- 0.22023 0.22580 0.22911 0.23264 0.23876 Eigenvalues --- 0.23954 0.24477 0.24835 0.24950 0.25009 Eigenvalues --- 0.25235 0.25474 0.25968 0.26828 0.28232 Eigenvalues --- 0.30054 0.30117 0.31016 0.31760 0.32962 Eigenvalues --- 0.33326 0.34104 0.34348 0.34946 0.34997 Eigenvalues --- 0.35208 0.35276 0.35332 0.35397 0.35417 Eigenvalues --- 0.35466 0.35618 0.35700 0.35816 0.35939 Eigenvalues --- 0.36088 0.36703 0.37124 0.40469 0.42012 Eigenvalues --- 0.42552 0.43439 0.44503 0.45877 0.46603 Eigenvalues --- 0.46768 0.47676 0.48271 0.49457 0.50233 Eigenvalues --- 0.50970 0.51719 0.52581 0.52778 0.54143 Eigenvalues --- 0.55289 0.56596 0.58180 0.58436 0.61719 Eigenvalues --- 0.64257 0.68414 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.18431739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69436125D-03 Quartic linear search produced a step of -0.25273. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 -0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 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3.13374 D94 -0.00704 0.00000 -0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.159227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678161 5.265792 7.283556 2 9 0 -1.111022 8.029989 3.892773 3 9 0 3.897571 9.709777 3.962287 4 8 0 3.114824 5.645539 4.846768 5 1 0 3.305240 5.419891 3.914591 6 7 0 5.271700 7.433077 0.934580 7 7 0 4.407545 6.016282 2.458082 8 7 0 4.979581 7.079156 3.073181 9 7 0 2.051280 7.512396 8.467069 10 7 0 -0.486762 9.388455 15.400592 11 6 0 4.606389 6.279121 1.178545 12 6 0 5.483537 7.910207 2.148495 13 6 0 4.950065 7.183767 4.521718 14 6 0 3.545544 6.938754 5.042108 15 6 0 2.435111 8.036277 4.933701 16 6 0 1.072685 7.564825 4.587317 17 6 0 0.123237 8.443629 4.216089 18 6 0 0.363688 9.863852 4.398346 19 6 0 1.651367 10.255464 4.347538 20 6 0 2.672397 9.404200 4.442834 21 6 0 3.087068 7.561469 6.294305 22 6 0 2.307749 6.889524 7.353864 23 6 0 1.028127 5.482508 8.855833 24 6 0 1.325789 6.727931 9.335109 25 6 0 0.937908 7.282068 10.646777 26 6 0 0.400829 6.470000 11.652974 27 6 0 0.030683 7.006960 12.875384 28 6 0 0.199851 8.375815 13.111745 29 6 0 0.742340 9.196076 12.116981 30 6 0 1.107128 8.648730 10.896932 31 6 0 -0.179912 8.936374 14.377803 32 1 0 4.258769 5.613515 0.402117 33 1 0 5.981522 8.834247 2.400715 34 1 0 0.846886 6.508611 4.651940 35 1 0 -0.458183 10.489130 4.741363 36 1 0 3.722776 8.338689 6.706013 37 1 0 0.461484 4.693821 9.328486 38 1 0 0.278748 5.404586 11.491266 39 1 0 -0.383094 6.371479 13.650034 40 1 0 0.874033 10.256026 12.302714 41 1 0 1.528132 9.277136 10.121296 42 1 0 5.324952 8.165718 4.797657 43 1 0 5.599277 6.415135 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188231 0.000000 3 F 5.975417 5.283231 0.000000 4 O 2.854145 4.945047 4.232379 0.000000 5 H 3.744471 5.129957 4.330850 0.977819 0.000000 6 N 7.610529 7.060195 4.029715 4.811717 4.098823 7 N 5.594459 6.047143 4.020524 2.741240 1.921504 8 N 5.649330 6.218623 2.980172 2.945877 2.502909 9 N 2.566544 5.585002 5.341380 4.209853 5.164886 10 N 9.357858 11.604526 12.253997 11.762825 12.730161 11 C 6.846350 6.566686 4.474488 4.010243 3.149160 12 C 6.916839 6.822394 3.007254 4.245021 3.750433 13 C 4.691667 6.152109 2.793105 2.416591 2.487029 14 C 3.363036 4.918880 2.994747 1.376983 1.906826 15 C 3.710846 3.695758 2.425497 2.487006 2.939590 16 C 3.594699 2.338236 3.601592 2.814481 3.168217 17 C 4.682498 1.341278 3.989129 4.144473 4.399891 18 C 5.585197 2.406954 3.564017 5.056085 5.351218 19 C 5.789451 3.576359 2.343421 4.862340 5.128889 20 C 5.117092 4.062670 1.351057 3.806106 4.068692 21 C 2.869455 4.859098 3.272682 2.401442 3.208893 22 C 1.742937 4.996781 4.688726 2.912799 3.870841 23 C 1.715099 5.974746 7.074624 4.522553 5.441051 24 C 2.543793 6.103477 6.661283 4.951508 5.917028 25 C 3.990563 7.097470 7.702973 6.407597 7.375249 26 C 4.708875 8.058535 9.048206 7.373598 8.331921 27 C 6.083945 9.112486 10.084709 8.707702 9.671470 28 C 6.769447 9.318124 9.958171 9.179397 10.147343 29 C 6.299594 8.510718 8.758905 8.431548 9.386546 30 C 4.982653 7.373010 7.549946 7.046594 8.000637 31 C 8.200850 10.565243 11.211913 10.607804 11.575437 32 H 7.357626 6.845341 5.439176 4.589614 3.644747 33 H 7.422595 7.292274 2.747346 4.936496 4.594794 34 H 3.026718 2.593132 4.475463 2.434419 2.787920 35 H 6.189505 2.682104 4.492988 6.019790 6.367424 36 H 3.735867 5.601359 3.072209 3.328582 4.060266 37 H 2.447283 6.568849 8.109415 5.294505 6.158278 38 H 4.436490 8.158512 9.397664 7.228468 8.158793 39 H 6.782577 9.923945 11.104989 9.500522 10.454099 40 H 7.123271 8.923160 8.888357 9.048142 9.982964 41 H 4.915908 6.878591 6.613230 6.597480 7.520615 42 H 5.280942 6.500693 2.262605 3.352370 3.521166 43 H 4.705723 6.982306 3.837331 2.602949 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692319 14.241992 13.681332 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423189 12 C 1.321408 2.200126 1.341515 7.201598 14.609851 13 C 3.610147 2.432270 1.452609 4.906807 12.360002 14 C 4.482829 2.875967 2.439846 3.780509 11.382386 15 C 4.939945 3.754939 3.294230 3.592557 10.950869 16 C 5.567007 4.248872 4.218094 4.001609 11.076300 17 C 6.188392 5.228566 5.172244 4.759766 11.240903 18 C 6.480350 5.909416 5.551313 4.993177 11.045300 19 C 5.720224 5.397890 4.773880 4.965369 11.291293 20 C 4.790569 4.292781 3.550336 4.489897 11.404077 21 C 5.789279 4.341413 3.766945 2.407524 9.951613 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195591 7.255108 7.183477 2.306171 7.770790 24 C 9.307865 7.569489 7.258465 1.376669 6.866863 25 C 10.636322 8.983057 8.586947 2.458409 5.391225 26 C 11.812573 10.040202 9.744172 3.736384 4.832167 27 C 13.047324 11.342775 10.980893 4.875605 3.509407 28 C 13.224816 11.694982 11.193744 5.074081 2.595322 29 C 12.193005 10.809216 10.209109 4.227288 3.511381 30 C 10.865999 9.435927 8.869641 2.843749 4.834318 31 C 14.584246 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177901 33 H 2.148646 3.228254 2.129892 7.348111 14.530748 34 H 5.852554 4.211139 4.460625 4.124725 11.207392 35 H 7.527458 6.992500 6.631745 5.388806 10.715944 36 H 6.043901 4.889519 4.045176 2.564757 9.716888 37 H 10.054818 8.032605 8.076625 3.348709 7.733642 38 H 11.852762 9.950857 9.786020 4.090293 5.633830 39 H 13.956592 12.179334 11.879769 5.838749 3.489605 40 H 12.511714 11.286182 10.589255 4.860616 3.493034 41 H 10.090125 8.811869 8.149819 2.474764 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152914 43 H 4.154913 2.790447 2.084614 5.115210 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680090 4.131122 2.687285 1.565047 0.000000 16 C 5.075413 5.052004 3.896612 2.591106 1.482718 17 C 5.831845 5.769948 4.997893 3.828726 2.454723 18 C 6.420119 5.923800 5.313467 4.369764 2.813792 19 C 5.880984 5.002154 4.510773 3.882126 2.425413 20 C 4.915489 3.924094 3.181874 2.683270 1.472572 21 C 5.488510 4.801293 2.599131 1.471724 1.581687 22 C 6.617469 6.182498 3.884516 2.622742 2.681129 23 C 8.507602 8.410278 6.087729 4.796096 4.887173 24 C 8.803028 8.386422 6.042508 4.837522 4.723850 25 C 10.203483 9.658059 7.322801 6.191118 5.953964 26 C 11.288792 10.873970 8.488806 7.335701 7.193063 27 C 12.581052 12.067130 9.696150 8.585984 8.361286 28 C 12.892438 12.178956 9.888078 8.853126 8.484814 29 C 11.961977 11.113196 8.913045 7.937713 7.470618 30 C 10.597495 9.809868 7.586675 6.568779 6.139932 31 C 14.289509 13.516051 11.248587 10.248156 9.840711 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123573 5.452545 4.160394 2.760437 2.221624 35 H 7.487839 6.976950 6.342146 5.359613 3.797977 36 H 5.964519 4.904574 2.758846 2.181699 2.211476 37 H 9.279814 9.333725 7.032227 5.737960 5.863562 38 H 11.218088 10.984322 8.576788 7.390350 7.387649 39 H 13.432851 13.002709 10.603233 9.479050 9.310655 40 H 12.389244 11.395549 9.305736 8.417699 7.852808 41 H 9.921520 9.004403 6.888186 5.944420 5.410498 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177170 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725786 4.038864 3.620600 2.644911 22 C 3.104062 4.127102 4.621805 4.560525 3.864021 23 C 4.749554 5.578018 6.285447 6.595018 6.128446 24 C 4.827627 5.531195 5.927163 6.117627 5.736735 25 C 6.067551 6.585337 6.785147 7.002180 6.782389 26 C 7.181472 7.699320 8.009321 8.322438 8.108987 27 C 8.371920 8.778153 8.951698 9.268417 9.156054 28 C 8.607289 8.896244 8.841063 9.080270 9.073096 29 C 7.711417 7.960751 7.756715 7.893851 7.915868 30 C 6.402131 6.756017 6.652881 6.765526 6.684024 31 C 9.965128 10.178169 10.037194 10.281041 10.346890 32 H 5.610226 6.297504 7.014761 6.626657 5.763095 33 H 5.521715 6.145541 6.050676 4.955827 3.930064 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480046 4.378061 4.351427 3.677929 2.713040 37 H 5.576282 6.349179 7.144583 7.560261 7.137605 38 H 7.277464 7.885948 8.378650 8.743452 8.450258 39 H 9.256145 9.672099 9.917059 10.284007 10.163953 40 H 8.173700 8.321176 7.930528 7.993064 8.107862 41 H 5.810712 6.126984 5.869609 5.857354 5.793998 42 H 4.299662 5.241498 5.259017 4.250279 2.948862 43 H 4.684337 5.885553 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031937 2.508899 1.400122 27 C 7.277333 5.973777 4.413121 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127034 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727469 6.624251 5.707286 4.231643 32 H 6.315480 7.332221 9.050941 9.467980 10.897947 33 H 5.015761 6.466238 8.799933 8.613840 9.790038 34 H 2.970571 3.095094 4.331102 4.712698 6.045212 35 H 4.853002 5.237624 6.648627 6.199329 6.863544 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841486 2.741012 2.737983 2.161618 39 H 8.219784 6.866641 5.076039 4.654666 3.404962 40 H 6.946880 6.154672 5.889924 4.632301 3.404502 41 H 4.474333 3.737268 4.031204 2.675347 2.145878 42 H 2.759202 4.155283 6.490848 6.216833 7.364726 43 H 3.071433 4.103662 6.084771 6.131385 7.412058 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243897 13.624968 12.745119 11.370423 33 H 11.060655 12.184833 12.180477 11.044717 9.796929 34 H 7.015335 8.278863 8.687543 7.934749 6.606645 35 H 8.041248 8.861535 8.658083 7.583732 6.612737 36 H 6.244979 7.312059 7.310662 6.236721 4.949903 37 H 2.926043 4.256370 5.285695 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609170 9.727368 9.769076 8.696809 7.431318 43 H 8.483106 9.704573 9.980976 9.093728 7.780744 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076743 5.522965 6.069686 0.000000 35 H 9.764705 8.052970 7.048906 4.189957 0.000000 36 H 8.628126 6.888611 4.887033 3.979842 5.095553 37 H 6.626178 9.743987 9.777932 5.031111 7.448026 38 H 4.584320 11.783609 11.265981 6.951117 8.482738 39 H 2.673877 14.058048 13.157535 9.082805 9.814535 40 H 2.675496 13.214899 11.231984 8.519284 7.681351 41 H 4.599063 10.739690 8.923912 6.167875 5.861574 42 H 11.075948 5.193386 2.573586 4.777062 6.232661 43 H 11.342314 4.808168 3.534777 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585510 2.283899 0.000000 39 H 8.303464 4.712072 2.456256 0.000000 40 H 6.566169 6.320945 4.954723 4.299459 0.000000 41 H 4.166690 4.772113 4.293533 4.954555 2.478841 42 H 2.497740 7.499053 8.825669 10.684833 8.972510 43 H 3.210383 6.966716 8.492562 10.558859 9.547238 41 42 43 41 H 0.000000 42 H 6.632663 0.000000 43 H 7.177220 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908564090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567612336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001200 -0.000000285 0.000000081 2 9 -0.000000274 -0.000001781 0.000000022 3 9 -0.000001069 0.000000841 -0.000000106 4 8 0.000001109 0.000000465 0.000000006 5 1 0.000001034 0.000000454 0.000000051 6 7 0.000000061 0.000001402 -0.000000056 7 7 0.000000768 0.000001017 -0.000000009 8 7 0.000000146 0.000001366 0.000000083 9 7 0.000000027 -0.000000016 -0.000000039 10 7 -0.000000840 -0.000001097 0.000000034 11 6 0.000000634 0.000001064 0.000000041 12 6 -0.000000213 0.000001565 -0.000000072 13 6 0.000000212 0.000001370 0.000000005 14 6 0.000000170 0.000000561 0.000000020 15 6 -0.000000216 0.000000149 0.000000101 16 6 -0.000000027 -0.000000600 -0.000000001 17 6 -0.000000389 -0.000001213 -0.000000032 18 6 -0.000001181 -0.000000922 -0.000000018 19 6 -0.000001490 -0.000000300 -0.000000115 20 6 -0.000000974 0.000000106 -0.000000050 21 6 0.000000078 0.000000446 -0.000000138 22 6 0.000000336 0.000000143 0.000000069 23 6 0.000001128 -0.000000487 0.000000048 24 6 0.000000444 -0.000000347 0.000000064 25 6 0.000000189 -0.000000516 0.000000006 26 6 0.000000613 -0.000000738 0.000000009 27 6 0.000000334 -0.000000790 0.000000062 28 6 -0.000000356 -0.000000784 0.000000065 29 6 -0.000000788 -0.000000628 0.000000072 30 6 -0.000000506 -0.000000464 -0.000000006 31 6 -0.000000592 -0.000001061 -0.000000226 32 1 0.000000997 0.000000858 0.000000050 33 1 -0.000000713 0.000001879 -0.000000042 34 1 0.000000523 -0.000000734 0.000000053 35 1 -0.000001493 -0.000001434 -0.000000068 36 1 -0.000000338 0.000000757 0.000000003 37 1 0.000001490 -0.000000820 0.000000111 38 1 0.000001124 -0.000000841 0.000000064 39 1 0.000000671 -0.000001104 0.000000041 40 1 -0.000001289 -0.000000535 -0.000000068 41 1 -0.000000813 -0.000000231 -0.000000056 42 1 -0.000000359 0.000001576 -0.000000032 43 1 0.000000635 0.000001709 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000058 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 71 128 DE= -6.82D-12 DEPred=-1.16D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00274 0.00312 0.00453 0.00900 0.01004 Eigenvalues --- 0.01327 0.01413 0.01547 0.01718 0.01822 Eigenvalues --- 0.01894 0.01943 0.01966 0.02060 0.02103 Eigenvalues --- 0.02132 0.02154 0.02165 0.02202 0.02208 Eigenvalues --- 0.02216 0.02231 0.02264 0.02309 0.02378 Eigenvalues --- 0.02485 0.02529 0.02604 0.02650 0.02939 Eigenvalues --- 0.03475 0.03830 0.04925 0.05363 0.05511 Eigenvalues --- 0.05794 0.06096 0.06441 0.06990 0.07127 Eigenvalues --- 0.08088 0.08455 0.09239 0.10543 0.12136 Eigenvalues --- 0.13181 0.15075 0.15853 0.15868 0.15971 Eigenvalues --- 0.16000 0.16008 0.16024 0.16067 0.16271 Eigenvalues --- 0.16636 0.17583 0.18991 0.20733 0.21018 Eigenvalues --- 0.22023 0.22578 0.22911 0.23263 0.23875 Eigenvalues --- 0.23954 0.24478 0.24835 0.24950 0.25009 Eigenvalues --- 0.25237 0.25477 0.25968 0.26831 0.28233 Eigenvalues --- 0.30053 0.30116 0.31018 0.31760 0.32962 Eigenvalues --- 0.33327 0.34103 0.34348 0.34946 0.34997 Eigenvalues --- 0.35208 0.35275 0.35332 0.35397 0.35417 Eigenvalues --- 0.35467 0.35618 0.35701 0.35816 0.35939 Eigenvalues --- 0.36087 0.36703 0.37124 0.40468 0.42010 Eigenvalues --- 0.42552 0.43442 0.44504 0.45878 0.46603 Eigenvalues --- 0.46770 0.47676 0.48271 0.49457 0.50233 Eigenvalues --- 0.50970 0.51720 0.52581 0.52778 0.54144 Eigenvalues --- 0.55286 0.56596 0.58181 0.58442 0.61719 Eigenvalues --- 0.64257 0.68423 1.28328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.49249592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73650765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D99 3.12401 -0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.881364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678157 5.265796 7.283552 2 9 0 -1.111035 8.029972 3.892787 3 9 0 3.897549 9.709783 3.962268 4 8 0 3.114831 5.645541 4.846765 5 1 0 3.305255 5.419889 3.914591 6 7 0 5.271713 7.433071 0.934579 7 7 0 4.407571 6.016274 2.458088 8 7 0 4.979586 7.079162 3.073181 9 7 0 2.051277 7.512398 8.467066 10 7 0 -0.486741 9.388453 15.400598 11 6 0 4.606419 6.279105 1.178550 12 6 0 5.483533 7.910215 2.148492 13 6 0 4.950063 7.183782 4.521717 14 6 0 3.545543 6.938759 5.042105 15 6 0 2.435104 8.036276 4.933697 16 6 0 1.072680 7.564817 4.587317 17 6 0 0.123224 8.443617 4.216098 18 6 0 0.363669 9.863841 4.398357 19 6 0 1.651346 10.255459 4.347541 20 6 0 2.672381 9.404200 4.442828 21 6 0 3.087065 7.561473 6.294301 22 6 0 2.307747 6.889527 7.353861 23 6 0 1.028120 5.482512 8.855827 24 6 0 1.325784 6.727933 9.335105 25 6 0 0.937906 7.282070 10.646774 26 6 0 0.400792 6.470008 11.652958 27 6 0 0.030651 7.006968 12.875370 28 6 0 0.199860 8.375815 13.111746 29 6 0 0.742383 9.196069 12.116996 30 6 0 1.107165 8.648724 10.896944 31 6 0 -0.179897 8.936373 14.377807 32 1 0 4.258817 5.613487 0.402125 33 1 0 5.981501 8.834265 2.400709 34 1 0 0.846886 6.508601 4.651939 35 1 0 -0.458202 10.489115 4.741381 36 1 0 3.722770 8.338695 6.706009 37 1 0 0.461477 4.693825 9.328480 38 1 0 0.278678 5.404600 11.491238 39 1 0 -0.383154 6.371492 13.650009 40 1 0 0.874108 10.256013 12.302740 41 1 0 1.528195 9.277125 10.121318 42 1 0 5.324939 8.165738 4.797653 43 1 0 5.599281 6.415159 4.949531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188212 0.000000 3 F 5.975420 5.283228 0.000000 4 O 2.854149 4.945051 4.232380 0.000000 5 H 3.744475 5.129973 4.330851 0.977818 0.000000 6 N 7.610531 7.060223 4.029720 4.811715 4.098820 7 N 5.594464 6.047177 4.020533 2.741241 1.921504 8 N 5.649332 6.218638 2.980175 2.945875 2.502907 9 N 2.566543 5.584991 5.341388 4.209855 5.164889 10 N 9.357859 11.604521 12.254005 11.762827 12.730165 11 C 6.846354 6.566726 4.474498 4.010242 3.149159 12 C 6.916840 6.822406 3.007253 4.245018 3.750430 13 C 4.691671 6.152113 2.793108 2.416592 2.487029 14 C 3.363037 4.918881 2.994750 1.376983 1.906827 15 C 3.710842 3.695759 2.425498 2.487007 2.939596 16 C 3.594688 2.338236 3.601590 2.814483 3.168228 17 C 4.682482 1.341278 3.989127 4.144476 4.399904 18 C 5.585181 2.406954 3.564016 5.056087 5.351231 19 C 5.789440 3.576358 2.343421 4.862341 5.128898 20 C 5.117087 4.062669 1.351057 3.806107 4.068698 21 C 2.869455 4.859094 3.272690 2.401443 3.208895 22 C 1.742937 4.996771 4.688733 2.912802 3.870844 23 C 1.715099 5.974722 7.074628 4.522557 5.441055 24 C 2.543793 6.103459 6.661289 4.951511 5.917031 25 C 3.990563 7.097454 7.702980 6.407600 7.375253 26 C 4.708874 8.058496 9.048213 7.373602 8.331925 27 C 6.083945 9.112452 10.084716 8.707706 9.671474 28 C 6.769448 9.318114 9.958179 9.179399 10.147347 29 C 6.299595 8.510731 8.758913 8.431549 9.386549 30 C 4.982654 7.373023 7.549954 7.046595 8.000639 31 C 8.200851 10.565236 11.211921 10.607807 11.575441 32 H 7.357631 6.845395 5.439189 4.589614 3.644747 33 H 7.422594 7.292273 2.747336 4.936492 4.594791 34 H 3.026708 2.593132 4.475461 2.434420 2.787930 35 H 6.189485 2.682104 4.492988 6.019791 6.367436 36 H 3.735867 5.601357 3.072222 3.328582 4.060266 37 H 2.447283 6.568823 8.109418 5.294508 6.158282 38 H 4.436489 8.158452 9.397671 7.228474 8.158798 39 H 6.782576 9.923898 11.104996 9.500527 10.454103 40 H 7.123273 8.923192 8.888365 9.048141 9.982967 41 H 4.915910 6.878628 6.613239 6.597479 7.520617 42 H 5.280945 6.500690 2.262606 3.352370 3.521166 43 H 4.705731 6.982311 3.837334 2.602954 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625581 6.152778 0.000000 10 N 15.692323 14.241996 13.681329 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821267 15.423196 12 C 1.321408 2.200126 1.341515 7.201598 14.609848 13 C 3.610147 2.432270 1.452609 4.906804 12.359994 14 C 4.482831 2.875972 2.439847 3.780509 11.382385 15 C 4.939954 3.754954 3.294233 3.592558 10.950871 16 C 5.567022 4.248895 4.218102 4.001606 11.076302 17 C 6.188417 5.228597 5.172257 4.759757 11.240899 18 C 6.480378 5.909447 5.551326 4.993165 11.045293 19 C 5.720248 5.397916 4.773891 4.965362 11.291288 20 C 4.790583 4.292799 3.550342 4.489897 11.404079 21 C 5.789283 4.341418 3.766945 2.407524 9.951612 22 C 7.091383 5.398187 5.049644 1.301142 8.877149 23 C 9.195593 7.255113 7.183479 2.306171 7.770792 24 C 9.307868 7.569494 7.258465 1.376669 6.866863 25 C 10.636325 8.983062 8.586947 2.458409 5.391225 26 C 11.812578 10.040209 9.744177 3.736386 4.832167 27 C 13.047328 11.342781 10.980896 4.875606 3.509407 28 C 13.224820 11.694986 11.193743 5.074080 2.595322 29 C 12.193008 10.809219 10.209102 4.227285 3.511381 30 C 10.866001 9.435930 8.869635 2.843746 4.834318 31 C 14.584250 13.101586 12.564396 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574519 16.177913 33 H 2.148647 3.228254 2.129892 7.348108 14.530740 34 H 5.852563 4.211157 4.460630 4.124726 11.207398 35 H 7.527487 6.992531 6.631757 5.388791 10.715931 36 H 6.043905 4.889522 4.045176 2.564756 9.716884 37 H 10.054820 8.032610 8.076627 3.348709 7.733645 38 H 11.852769 9.950865 9.786030 4.090298 5.633830 39 H 13.956598 12.179340 11.879775 5.838752 3.489605 40 H 12.511715 11.286183 10.589244 4.860612 3.493035 41 H 10.090125 8.811870 8.149808 2.474758 5.651828 42 H 3.932299 3.306860 2.067297 4.960676 12.152905 43 H 4.154911 2.790443 2.084613 5.115204 12.454113 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060499 3.615595 1.517734 0.000000 15 C 4.680105 4.131123 2.687283 1.565047 0.000000 16 C 5.075437 5.052009 3.896613 2.591106 1.482718 17 C 5.831881 5.769959 4.997896 3.828727 2.454723 18 C 6.420157 5.923812 5.313468 4.369764 2.813792 19 C 5.881016 5.002163 4.510773 3.882126 2.425413 20 C 4.915509 3.924098 3.181873 2.683272 1.472572 21 C 5.488516 4.801293 2.599128 1.471724 1.581687 22 C 6.617475 6.182498 3.884515 2.622742 2.681128 23 C 8.507606 8.410279 6.087731 4.796097 4.887169 24 C 8.803034 8.386422 6.042508 4.837523 4.723849 25 C 10.203489 9.658058 7.322799 6.191119 5.953964 26 C 11.288798 10.873974 8.488812 7.335704 7.193058 27 C 12.581059 12.067133 9.696154 8.585986 8.361283 28 C 12.892444 12.178954 9.888072 8.853126 8.484815 29 C 11.961983 11.113190 8.913031 7.937710 7.470623 30 C 10.597502 9.809862 7.586662 6.568775 6.139937 31 C 14.289516 13.516049 11.248581 10.248156 9.840712 32 H 1.080144 3.134436 4.462588 4.877963 5.452612 33 H 3.148550 1.079562 2.878652 4.062489 4.430547 34 H 5.123591 5.452546 4.160395 2.760437 2.221625 35 H 7.487879 6.976963 6.342146 5.359612 3.797976 36 H 5.964524 4.904574 2.758841 2.181699 2.211477 37 H 9.279818 9.333726 7.032230 5.737962 5.863558 38 H 11.218094 10.984331 8.576803 7.390357 7.387641 39 H 13.432857 13.002714 10.603241 9.479054 9.310649 40 H 12.389251 11.395540 9.305715 8.417694 7.852817 41 H 9.921526 9.004393 6.888163 5.944414 5.410509 42 H 4.144099 2.666177 1.086697 2.175198 2.895930 43 H 3.901869 3.177170 1.093293 2.121455 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725783 4.038860 3.620597 2.644912 22 C 3.104057 4.127093 4.621795 4.560518 3.864020 23 C 4.749543 5.577999 6.285426 6.595004 6.128441 24 C 4.827621 5.531180 5.927146 6.117616 5.736733 25 C 6.067547 6.585325 6.785132 7.002170 6.782388 26 C 7.181456 7.699290 8.009289 8.322418 8.108981 27 C 8.371908 8.778128 8.951669 9.268399 9.156048 28 C 8.607289 8.896237 8.841052 9.080263 9.073096 29 C 7.711429 7.960762 7.756721 7.893855 7.915874 30 C 6.402142 6.756028 6.652888 6.765531 6.684030 31 C 9.965129 10.178164 10.037185 10.281035 10.346891 32 H 5.610258 6.297551 7.014810 6.626697 5.763121 33 H 5.521710 6.145539 6.050675 4.955824 3.930058 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480046 4.378059 4.351424 3.677928 2.713044 37 H 5.576270 6.349158 7.144561 7.560246 7.137600 38 H 7.277438 7.885903 8.378605 8.743424 8.450248 39 H 9.256125 9.672063 9.917021 10.283983 10.163946 40 H 8.173721 8.321202 7.930550 7.993078 8.107872 41 H 5.810736 6.127014 5.869637 5.857372 5.794010 42 H 4.299658 5.241494 5.259010 4.250273 2.948856 43 H 4.684339 5.885556 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031935 2.508899 1.400122 27 C 7.277335 5.973778 4.413121 3.780041 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486386 5.518873 4.950492 3.764434 2.421399 30 C 5.127030 4.133958 3.767931 2.485271 1.399635 31 C 8.826463 7.727468 6.624252 5.707287 4.231644 32 H 6.315489 7.332229 9.050947 9.467989 10.897957 33 H 5.015758 6.466235 8.799931 8.613837 9.790034 34 H 2.970571 3.095093 4.331095 4.712695 6.045212 35 H 4.852996 5.237611 6.648601 6.199306 6.863522 36 H 1.085218 2.126520 4.476677 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210129 2.943450 38 H 6.288664 4.841489 2.741008 2.737983 2.161618 39 H 8.219788 6.866643 5.076038 4.654666 3.404963 40 H 6.946874 6.154670 5.889927 4.632301 3.404502 41 H 4.474326 3.737265 4.031207 2.675346 2.145878 42 H 2.759198 4.155281 6.490850 6.216832 7.364723 43 H 3.071429 4.103660 6.084776 6.131384 7.412053 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924732 13.243905 13.624979 12.745133 11.370435 33 H 11.060657 12.184834 12.180471 11.044705 9.796917 34 H 7.015323 8.278855 8.687547 7.934764 6.606660 35 H 8.041205 8.861496 8.658065 7.583737 6.612743 36 H 6.244984 7.312062 7.310659 6.236712 4.949893 37 H 2.926039 4.256368 5.285697 5.303294 4.303280 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609177 9.727371 9.769069 8.696791 7.431301 43 H 8.483114 9.704576 9.980966 9.093705 7.780722 31 32 33 34 35 31 C 0.000000 32 H 15.035406 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076749 5.522990 6.069680 0.000000 35 H 9.764690 8.053022 7.048904 4.189958 0.000000 36 H 8.628123 6.888618 4.887031 3.979844 5.095547 37 H 6.626181 9.743992 9.777931 5.031103 7.447998 38 H 4.584320 11.783615 11.265990 6.951093 8.482680 39 H 2.673876 14.058055 13.157540 9.082790 9.814484 40 H 2.675496 13.214914 11.231966 8.519307 7.681376 41 H 4.599064 10.739705 8.923893 6.167902 5.861605 42 H 11.075940 5.193387 2.573586 4.777059 6.232653 43 H 11.342301 4.808163 3.534779 4.762620 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585522 2.283887 0.000000 39 H 8.303471 4.712068 2.456256 0.000000 40 H 6.566154 6.320951 4.954723 4.299458 0.000000 41 H 4.166671 4.772119 4.293533 4.954555 2.478841 42 H 2.497736 7.499056 8.825685 10.684842 8.972485 43 H 3.210374 6.966722 8.492584 10.558871 9.547204 41 42 43 41 H 0.000000 42 H 6.632636 0.000000 43 H 7.177184 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905316948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564365377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000012 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3027 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3234 3126. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001248 -0.000000208 0.000000069 2 9 -0.000000236 -0.000001773 -0.000000002 3 9 -0.000001215 0.000000771 0.000000029 4 8 0.000000938 0.000000253 0.000000115 5 1 0.000001080 0.000000581 0.000000056 6 7 -0.000000075 0.000001432 0.000000017 7 7 0.000000767 0.000001123 0.000000143 8 7 0.000000089 0.000001282 -0.000000190 9 7 0.000000059 0.000000065 0.000000030 10 7 -0.000000880 -0.000001088 -0.000000004 11 6 0.000000693 0.000001105 -0.000000121 12 6 -0.000000047 0.000001539 0.000000071 13 6 0.000000319 0.000001328 0.000000029 14 6 0.000000521 0.000000699 -0.000000076 15 6 -0.000000482 0.000000103 0.000000038 16 6 0.000000165 -0.000000733 0.000000052 17 6 -0.000000548 -0.000000965 -0.000000051 18 6 -0.000001395 -0.000001137 -0.000000080 19 6 -0.000001162 -0.000000460 -0.000000063 20 6 -0.000000853 0.000000345 -0.000000146 21 6 -0.000000023 0.000000483 0.000000030 22 6 0.000000253 -0.000000001 -0.000000056 23 6 0.000001066 -0.000000599 0.000000147 24 6 0.000000461 -0.000000413 -0.000000019 25 6 0.000000236 -0.000000536 -0.000000007 26 6 0.000000486 -0.000000812 0.000000192 27 6 0.000000408 -0.000001064 -0.000000001 28 6 -0.000000401 -0.000000755 0.000000065 29 6 -0.000000823 -0.000000566 -0.000000093 30 6 -0.000000401 -0.000000244 0.000000057 31 6 -0.000000542 -0.000001028 -0.000000143 32 1 0.000000921 0.000000907 0.000000066 33 1 -0.000000691 0.000001747 -0.000000129 34 1 0.000000529 -0.000000683 0.000000061 35 1 -0.000001514 -0.000001392 -0.000000061 36 1 -0.000000390 0.000000790 -0.000000066 37 1 0.000001592 -0.000000776 0.000000031 38 1 0.000001169 -0.000000774 0.000000130 39 1 0.000000738 -0.000001107 0.000000034 40 1 -0.000001357 -0.000000500 -0.000000108 41 1 -0.000000922 -0.000000237 -0.000000017 42 1 -0.000000301 0.000001534 -0.000000059 43 1 0.000000519 0.000001767 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000064 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 71 129 DE= 2.77D-11 DEPred=-1.88D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00315 0.00447 0.00806 0.01004 Eigenvalues --- 0.01328 0.01421 0.01550 0.01723 0.01822 Eigenvalues --- 0.01895 0.01943 0.01966 0.02061 0.02103 Eigenvalues --- 0.02130 0.02154 0.02165 0.02202 0.02208 Eigenvalues --- 0.02216 0.02232 0.02263 0.02321 0.02378 Eigenvalues --- 0.02483 0.02528 0.02605 0.02651 0.02931 Eigenvalues --- 0.03476 0.03860 0.04929 0.05374 0.05518 Eigenvalues --- 0.05795 0.06097 0.06440 0.06989 0.07133 Eigenvalues --- 0.08090 0.08520 0.09241 0.10559 0.12167 Eigenvalues --- 0.13191 0.15070 0.15861 0.15868 0.15975 Eigenvalues --- 0.16001 0.16008 0.16023 0.16070 0.16286 Eigenvalues --- 0.16656 0.17595 0.18999 0.20840 0.21025 Eigenvalues --- 0.22023 0.22580 0.22911 0.23294 0.23878 Eigenvalues --- 0.23954 0.24482 0.24837 0.24954 0.25010 Eigenvalues --- 0.25261 0.25459 0.25970 0.26818 0.28232 Eigenvalues --- 0.30036 0.30117 0.31017 0.31824 0.32956 Eigenvalues --- 0.33323 0.34106 0.34366 0.34946 0.34997 Eigenvalues --- 0.35208 0.35277 0.35331 0.35398 0.35417 Eigenvalues --- 0.35466 0.35620 0.35700 0.35824 0.35937 Eigenvalues --- 0.36087 0.36699 0.37233 0.40575 0.42023 Eigenvalues --- 0.42553 0.43537 0.44514 0.45876 0.46603 Eigenvalues --- 0.46783 0.47695 0.48274 0.49560 0.50283 Eigenvalues --- 0.51126 0.51720 0.52605 0.52789 0.54134 Eigenvalues --- 0.55665 0.56602 0.58234 0.58468 0.61780 Eigenvalues --- 0.64259 0.68460 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.00998259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65649911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000033 0.000004 NO Predicted change in Energy=-2.538548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678179 5.265783 7.283565 2 9 0 -1.111018 8.029990 3.892778 3 9 0 3.897580 9.709775 3.962299 4 8 0 3.114824 5.645536 4.846766 5 1 0 3.305231 5.419892 3.914586 6 7 0 5.271691 7.433086 0.934576 7 7 0 4.407529 6.016291 2.458074 8 7 0 4.979576 7.079157 3.073176 9 7 0 2.051281 7.512393 8.467069 10 7 0 -0.486776 9.388464 15.400583 11 6 0 4.606372 6.279134 1.178538 12 6 0 5.483536 7.910209 2.148493 13 6 0 4.950067 7.183761 4.521714 14 6 0 3.545547 6.938749 5.042109 15 6 0 2.435115 8.036276 4.933708 16 6 0 1.072689 7.564825 4.587326 17 6 0 0.123242 8.443629 4.216094 18 6 0 0.363694 9.863852 4.398348 19 6 0 1.651375 10.255463 4.347540 20 6 0 2.672403 9.404199 4.442841 21 6 0 3.087076 7.561463 6.294308 22 6 0 2.307757 6.889518 7.353868 23 6 0 1.028140 5.482500 8.855839 24 6 0 1.325793 6.727927 9.335111 25 6 0 0.937908 7.282067 10.646777 26 6 0 0.400830 6.470000 11.652975 27 6 0 0.030681 7.006963 12.875384 28 6 0 0.199843 8.375819 13.111739 29 6 0 0.742329 9.196079 12.116974 30 6 0 1.107121 8.648731 10.896927 31 6 0 -0.179924 8.936381 14.377795 32 1 0 4.258745 5.613535 0.402108 33 1 0 5.981529 8.834243 2.400716 34 1 0 0.846887 6.508612 4.651954 35 1 0 -0.458176 10.489133 4.741361 36 1 0 3.722788 8.338680 6.706016 37 1 0 0.461502 4.693812 9.328495 38 1 0 0.278754 5.404585 11.491271 39 1 0 -0.383094 6.371482 13.650035 40 1 0 0.874016 10.256030 12.302702 41 1 0 1.528123 9.277136 10.121289 42 1 0 5.324958 8.165709 4.797657 43 1 0 5.599277 6.415125 4.949515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975417 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744471 5.129946 4.330848 0.977819 0.000000 6 N 7.610532 7.060186 4.029715 4.811720 4.098826 7 N 5.594459 6.047125 4.020518 2.741240 1.921504 8 N 5.649330 6.218614 2.980169 2.945877 2.502911 9 N 2.566544 5.584996 5.341372 4.209854 5.164886 10 N 9.357858 11.604511 12.253984 11.762826 12.730161 11 C 6.846353 6.566669 4.474484 4.010244 3.149162 12 C 6.916841 6.822391 3.007256 4.245023 3.750436 13 C 4.691664 6.152106 2.793102 2.416591 2.487030 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939588 16 C 3.594707 2.338236 3.601593 2.814480 3.168211 17 C 4.682512 1.341278 3.989130 4.144471 4.399881 18 C 5.585212 2.406954 3.564018 5.056084 5.351210 19 C 5.789462 3.576360 2.343421 4.862339 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859100 3.272678 2.401442 3.208893 22 C 1.742937 4.996783 4.688722 2.912800 3.870841 23 C 1.715099 5.974753 7.074621 4.522554 5.441052 24 C 2.543793 6.103475 6.661277 4.951509 5.917028 25 C 3.990563 7.097463 7.702964 6.407598 7.375249 26 C 4.708875 8.058530 9.048198 7.373600 8.331923 27 C 6.083946 9.112478 10.084700 8.707705 9.671471 28 C 6.769448 9.318111 9.958160 9.179398 10.147343 29 C 6.299594 8.510702 8.758893 8.431549 9.386544 30 C 4.982653 7.372996 7.549935 7.046594 8.000635 31 C 8.200850 10.565229 11.211901 10.607805 11.575437 32 H 7.357629 6.845319 5.439172 4.589615 3.644749 33 H 7.422597 7.292276 2.747352 4.936499 4.594798 34 H 3.026722 2.593132 4.475466 2.434418 2.787917 35 H 6.189523 2.682103 4.492988 6.019790 6.367416 36 H 3.735865 5.601363 3.072203 3.328581 4.060265 37 H 2.447283 6.568860 8.109412 5.294506 6.158279 38 H 4.436491 8.158512 9.397658 7.228471 8.158796 39 H 6.782577 9.923939 11.104980 9.500524 10.454101 40 H 7.123271 8.923140 8.888344 9.048141 9.982962 41 H 4.915908 6.878574 6.613218 6.597479 7.520612 42 H 5.280938 6.500693 2.262602 3.352369 3.521167 43 H 4.705719 6.982302 3.837328 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152779 0.000000 10 N 15.692317 14.241990 13.681332 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423185 12 C 1.321408 2.200126 1.341515 7.201600 14.609851 13 C 3.610147 2.432271 1.452609 4.906810 12.360006 14 C 4.482831 2.875965 2.439846 3.780510 11.382386 15 C 4.939946 3.754933 3.294228 3.592551 10.950859 16 C 5.567006 4.248862 4.218091 4.001600 11.076286 17 C 6.188384 5.228549 5.172236 4.759761 11.240890 18 C 6.480338 5.909398 5.551303 4.993176 11.045292 19 C 5.720213 5.397875 4.773872 4.965368 11.291285 20 C 4.790565 4.292770 3.550330 4.489892 11.404067 21 C 5.789279 4.341410 3.766944 2.407524 9.951612 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183478 2.306171 7.770790 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586948 2.458409 5.391225 26 C 11.812574 10.040204 9.744175 3.736384 4.832167 27 C 13.047324 11.342776 10.980895 4.875605 3.509407 28 C 13.224814 11.694981 11.193745 5.074080 2.595322 29 C 12.193002 10.809213 10.209109 4.227287 3.511381 30 C 10.865996 9.435924 8.869641 2.843749 4.834318 31 C 14.584243 13.101580 12.564399 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148646 3.228254 2.129892 7.348114 14.530749 34 H 5.852559 4.211135 4.460625 4.124712 11.207373 35 H 7.527444 6.992481 6.631736 5.388809 10.715937 36 H 6.043899 4.889516 4.045175 2.564760 9.716891 37 H 10.054821 8.032606 8.076626 3.348709 7.733643 38 H 11.852766 9.950860 9.786023 4.090294 5.633830 39 H 13.956593 12.179335 11.879772 5.838749 3.489605 40 H 12.511709 11.286177 10.589254 4.860615 3.493034 41 H 10.090120 8.811864 8.149818 2.474764 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152918 43 H 4.154912 2.790450 2.084614 5.115219 12.454140 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687286 1.565048 0.000000 16 C 5.075406 5.052006 3.896610 2.591105 1.482717 17 C 5.831830 5.769945 4.997890 3.828725 2.454723 18 C 6.420100 5.923795 5.313466 4.369764 2.813792 19 C 5.880968 5.002148 4.510772 3.882126 2.425414 20 C 4.915480 3.924093 3.181873 2.683271 1.472572 21 C 5.488509 4.801294 2.599131 1.471724 1.581687 22 C 6.617469 6.182500 3.884517 2.622742 2.681128 23 C 8.507604 8.410280 6.087729 4.796096 4.887173 24 C 8.803028 8.386423 6.042511 4.837522 4.723846 25 C 10.203482 9.658060 7.322805 6.191119 5.953958 26 C 11.288793 10.873973 8.488810 7.335702 7.193058 27 C 12.581052 12.067131 9.696155 8.585985 8.361280 28 C 12.892435 12.178956 9.888082 8.853126 8.484806 29 C 11.961972 11.113196 8.913050 7.937713 7.470607 30 C 10.597491 9.809868 7.586680 6.568778 6.139922 31 C 14.289506 13.516051 11.248592 10.248156 9.840701 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062494 4.430559 34 H 5.123573 5.452550 4.160393 2.760436 2.221624 35 H 7.487819 6.976944 6.342146 5.359614 3.797978 36 H 5.964517 4.904573 2.758845 2.181698 2.211476 37 H 9.279816 9.333727 7.032226 5.737960 5.863563 38 H 11.218091 10.984326 8.576792 7.390351 7.387647 39 H 13.432852 13.002711 10.603238 9.479051 9.310649 40 H 12.389238 11.395548 9.305741 8.417698 7.852797 41 H 9.921514 9.004402 6.888190 5.944420 5.410487 42 H 4.144099 2.666176 1.086697 2.175199 2.895938 43 H 3.901874 3.177168 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725789 4.038870 3.620605 2.644911 22 C 3.104060 4.127105 4.621811 4.560529 3.864021 23 C 4.749555 5.578025 6.285457 6.595025 6.128448 24 C 4.827621 5.531193 5.927166 6.117629 5.736732 25 C 6.067542 6.585331 6.785146 7.002178 6.782384 26 C 7.181465 7.699316 8.009322 8.322438 8.108983 27 C 8.371911 8.778148 8.951696 9.268415 9.156048 28 C 8.607276 8.896234 8.841057 9.080264 9.073087 29 C 7.711402 7.960738 7.756705 7.893843 7.915858 30 C 6.402117 6.756005 6.652874 6.765520 6.684015 31 C 9.965114 10.178157 10.037186 10.281033 10.346880 32 H 5.610217 6.297485 7.014738 6.626637 5.763084 33 H 5.521720 6.145544 6.050677 4.955828 3.930069 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351436 3.677937 2.713042 37 H 5.576285 6.349189 7.144595 7.560270 7.137608 38 H 7.277461 7.885948 8.378654 8.743455 8.450256 39 H 9.256137 9.672094 9.917059 10.284006 10.163948 40 H 8.173683 8.321160 7.930514 7.993053 8.107850 41 H 5.810695 6.126969 5.869599 5.857345 5.793988 42 H 4.299662 5.241498 5.259018 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092826 4.721726 3.031937 2.508900 1.400122 27 C 7.277333 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486390 5.518874 4.950490 3.764434 2.421399 30 C 5.127033 4.133960 3.767929 2.485271 1.399635 31 C 8.826463 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332220 9.050942 9.467979 10.897945 33 H 5.015763 6.466240 8.799935 8.613842 9.790040 34 H 2.970567 3.095088 4.331098 4.712686 6.045198 35 H 4.853010 5.237633 6.648642 6.199335 6.863546 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288658 4.841486 2.741013 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946879 6.154672 5.889924 4.632301 3.404502 41 H 4.474333 3.737268 4.031204 2.675347 2.145878 42 H 2.759201 4.155283 6.490847 6.216834 7.364729 43 H 3.071435 4.103665 6.084772 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745113 11.370417 33 H 11.060658 12.184835 12.180479 11.044719 9.796931 34 H 7.015323 8.278849 8.687525 7.934730 6.606626 35 H 8.041252 8.861536 8.658078 7.583724 6.612732 36 H 6.244980 7.312060 7.310665 6.236725 4.949907 37 H 2.926044 4.256371 5.285696 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609173 9.727370 9.769080 8.696813 7.431322 43 H 8.483115 9.704583 9.980988 9.093741 7.780756 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076725 5.522964 6.069694 0.000000 35 H 9.764698 8.052945 7.048906 4.189956 0.000000 36 H 8.628129 6.888608 4.887034 3.979840 5.095564 37 H 6.626179 9.743990 9.777934 5.031109 7.448044 38 H 4.584319 11.783613 11.265984 6.951109 8.482746 39 H 2.673877 14.058048 13.157537 9.082792 9.814538 40 H 2.675495 13.214890 11.231985 8.519262 7.681338 41 H 4.599063 10.739682 8.923913 6.167855 5.861565 42 H 11.075952 5.193386 2.573586 4.777062 6.232664 43 H 11.342326 4.808169 3.534774 4.762614 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585511 2.283900 0.000000 39 H 8.303465 4.712073 2.456256 0.000000 40 H 6.566173 6.320946 4.954723 4.299459 0.000000 41 H 4.166695 4.772113 4.293533 4.954555 2.478841 42 H 2.497739 7.499051 8.825670 10.684835 8.972515 43 H 3.210385 6.966715 8.492569 10.558869 9.547251 41 42 43 41 H 0.000000 42 H 6.632668 0.000000 43 H 7.177232 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911660560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570708717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000001 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3013 2936. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001186 -0.000000270 0.000000090 2 9 -0.000000278 -0.000001782 0.000000018 3 9 -0.000001070 0.000000849 -0.000000125 4 8 0.000001082 0.000000512 -0.000000037 5 1 0.000001053 0.000000448 0.000000094 6 7 0.000000110 0.000001412 -0.000000138 7 7 0.000000811 0.000001018 -0.000000030 8 7 0.000000222 0.000001360 0.000000127 9 7 0.000000072 -0.000000015 -0.000000013 10 7 -0.000000844 -0.000001104 -0.000000062 11 6 0.000000510 0.000001098 0.000000093 12 6 -0.000000249 0.000001491 -0.000000033 13 6 0.000000157 0.000001390 -0.000000003 14 6 0.000000168 0.000000532 0.000000034 15 6 -0.000000097 0.000000143 0.000000029 16 6 -0.000000105 -0.000000572 0.000000016 17 6 -0.000000384 -0.000001266 -0.000000008 18 6 -0.000001016 -0.000000832 -0.000000044 19 6 -0.000001544 -0.000000352 -0.000000080 20 6 -0.000001060 0.000000105 -0.000000053 21 6 0.000000023 0.000000480 -0.000000100 22 6 0.000000406 0.000000105 0.000000048 23 6 0.000001151 -0.000000463 0.000000013 24 6 0.000000431 -0.000000366 0.000000087 25 6 0.000000178 -0.000000496 0.000000035 26 6 0.000000713 -0.000000730 -0.000000043 27 6 0.000000340 -0.000000821 0.000000062 28 6 -0.000000338 -0.000000843 -0.000000057 29 6 -0.000000782 -0.000000581 0.000000016 30 6 -0.000000565 -0.000000549 -0.000000071 31 6 -0.000000656 -0.000000980 0.000000095 32 1 0.000000973 0.000000868 0.000000018 33 1 -0.000000681 0.000001897 -0.000000028 34 1 0.000000528 -0.000000769 0.000000025 35 1 -0.000001513 -0.000001425 -0.000000067 36 1 -0.000000398 0.000000807 -0.000000000 37 1 0.000001469 -0.000000827 0.000000134 38 1 0.000001146 -0.000000866 0.000000056 39 1 0.000000655 -0.000001112 0.000000080 40 1 -0.000001311 -0.000000501 -0.000000051 41 1 -0.000000796 -0.000000219 -0.000000078 42 1 -0.000000353 0.000001561 -0.000000032 43 1 0.000000656 0.000001666 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000032 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 71 130 DE= -1.91D-11 DEPred=-2.54D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00314 0.00447 0.00806 0.01004 Eigenvalues --- 0.01328 0.01421 0.01550 0.01723 0.01822 Eigenvalues --- 0.01895 0.01943 0.01966 0.02061 0.02103 Eigenvalues --- 0.02130 0.02154 0.02165 0.02202 0.02208 Eigenvalues --- 0.02216 0.02231 0.02263 0.02321 0.02378 Eigenvalues --- 0.02483 0.02528 0.02605 0.02651 0.02931 Eigenvalues --- 0.03477 0.03859 0.04925 0.05374 0.05518 Eigenvalues --- 0.05795 0.06098 0.06442 0.06988 0.07131 Eigenvalues --- 0.08091 0.08520 0.09242 0.10559 0.12167 Eigenvalues --- 0.13192 0.15070 0.15860 0.15868 0.15976 Eigenvalues --- 0.16001 0.16008 0.16023 0.16070 0.16286 Eigenvalues --- 0.16656 0.17595 0.18996 0.20841 0.21025 Eigenvalues --- 0.22023 0.22580 0.22911 0.23293 0.23878 Eigenvalues --- 0.23954 0.24482 0.24837 0.24954 0.25010 Eigenvalues --- 0.25260 0.25460 0.25970 0.26818 0.28232 Eigenvalues --- 0.30035 0.30116 0.31018 0.31823 0.32956 Eigenvalues --- 0.33323 0.34106 0.34366 0.34946 0.34997 Eigenvalues --- 0.35208 0.35276 0.35331 0.35398 0.35417 Eigenvalues --- 0.35466 0.35620 0.35699 0.35824 0.35937 Eigenvalues --- 0.36087 0.36699 0.37233 0.40577 0.42025 Eigenvalues --- 0.42553 0.43535 0.44514 0.45876 0.46603 Eigenvalues --- 0.46785 0.47695 0.48274 0.49560 0.50284 Eigenvalues --- 0.51126 0.51722 0.52605 0.52789 0.54135 Eigenvalues --- 0.55656 0.56603 0.58231 0.58466 0.61778 Eigenvalues --- 0.64259 0.68465 1.28342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.13114387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66241121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -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 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.032049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678178 5.265783 7.283564 2 9 0 -1.111021 8.029984 3.892784 3 9 0 3.897572 9.709775 3.962292 4 8 0 3.114827 5.645535 4.846766 5 1 0 3.305236 5.419891 3.914587 6 7 0 5.271695 7.433086 0.934576 7 7 0 4.407535 6.016291 2.458075 8 7 0 4.979577 7.079160 3.073176 9 7 0 2.051282 7.512393 8.467069 10 7 0 -0.486772 9.388465 15.400583 11 6 0 4.606378 6.279132 1.178539 12 6 0 5.483535 7.910212 2.148493 13 6 0 4.950066 7.183765 4.521714 14 6 0 3.545547 6.938750 5.042108 15 6 0 2.435113 8.036275 4.933707 16 6 0 1.072687 7.564822 4.587327 17 6 0 0.123238 8.443625 4.216098 18 6 0 0.363689 9.863848 4.398352 19 6 0 1.651368 10.255461 4.347542 20 6 0 2.672398 9.404198 4.442839 21 6 0 3.087076 7.561464 6.294307 22 6 0 2.307758 6.889519 7.353867 23 6 0 1.028139 5.482501 8.855838 24 6 0 1.325793 6.727927 9.335110 25 6 0 0.937908 7.282067 10.646776 26 6 0 0.400818 6.470003 11.652970 27 6 0 0.030670 7.006966 12.875379 28 6 0 0.199845 8.375820 13.111739 29 6 0 0.742342 9.196077 12.116978 30 6 0 1.107133 8.648729 10.896930 31 6 0 -0.179921 8.936381 14.377796 32 1 0 4.258755 5.613530 0.402109 33 1 0 5.981525 8.834249 2.400716 34 1 0 0.846888 6.508608 4.651954 35 1 0 -0.458182 10.489127 4.741368 36 1 0 3.722786 8.338681 6.706015 37 1 0 0.461500 4.693813 9.328493 38 1 0 0.278732 5.404590 11.491262 39 1 0 -0.383115 6.371488 13.650026 40 1 0 0.874041 10.256026 12.302711 41 1 0 1.528144 9.277132 10.121296 42 1 0 5.324954 8.165715 4.797656 43 1 0 5.599279 6.415132 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975418 5.283232 0.000000 4 O 2.854147 4.945045 4.232379 0.000000 5 H 3.744473 5.129950 4.330848 0.977819 0.000000 6 N 7.610533 7.060195 4.029714 4.811720 4.098827 7 N 5.594461 6.047133 4.020517 2.741240 1.921505 8 N 5.649330 6.218619 2.980168 2.945877 2.502911 9 N 2.566544 5.584992 5.341376 4.209855 5.164887 10 N 9.357858 11.604507 12.253988 11.762827 12.730162 11 C 6.846354 6.566679 4.474483 4.010244 3.149163 12 C 6.916842 6.822395 3.007254 4.245023 3.750437 13 C 4.691665 6.152107 2.793103 2.416591 2.487031 14 C 3.363036 4.918878 2.994746 1.376983 1.906826 15 C 3.710849 3.695758 2.425497 2.487007 2.939589 16 C 3.594703 2.338236 3.601592 2.814481 3.168214 17 C 4.682506 1.341278 3.989129 4.144472 4.399885 18 C 5.585206 2.406954 3.564017 5.056085 5.351213 19 C 5.789458 3.576359 2.343421 4.862340 5.128886 20 C 5.117095 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859099 3.272681 2.401443 3.208893 22 C 1.742937 4.996780 4.688725 2.912801 3.870842 23 C 1.715099 5.974745 7.074623 4.522555 5.441053 24 C 2.543793 6.103468 6.661280 4.951510 5.917029 25 C 3.990563 7.097457 7.702967 6.407599 7.375250 26 C 4.708875 8.058516 9.048201 7.373602 8.331924 27 C 6.083945 9.112465 10.084703 8.707706 9.671473 28 C 6.769448 9.318106 9.958163 9.179399 10.147344 29 C 6.299595 8.510705 8.758897 8.431549 9.386545 30 C 4.982653 7.372999 7.549939 7.046595 8.000636 31 C 8.200850 10.565224 11.211905 10.607807 11.575438 32 H 7.357631 6.845332 5.439171 4.589616 3.644749 33 H 7.422597 7.292278 2.747349 4.936498 4.594798 34 H 3.026719 2.593132 4.475465 2.434418 2.787919 35 H 6.189516 2.682103 4.492988 6.019790 6.367420 36 H 3.735865 5.601362 3.072208 3.328582 4.060266 37 H 2.447283 6.568850 8.109414 5.294507 6.158280 38 H 4.436490 8.158491 9.397661 7.228473 8.158798 39 H 6.782577 9.923922 11.104983 9.500526 10.454102 40 H 7.123271 8.923149 8.888347 9.048141 9.982963 41 H 4.915908 6.878585 6.613222 6.597479 7.520612 42 H 5.280939 6.500692 2.262604 3.352369 3.521168 43 H 4.705722 6.982304 3.837330 2.602949 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692317 14.241991 13.681331 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609850 13 C 3.610147 2.432271 1.452609 4.906809 12.360005 14 C 4.482831 2.875966 2.439846 3.780510 11.382386 15 C 4.939948 3.754935 3.294228 3.592551 10.950860 16 C 5.567011 4.248867 4.218093 4.001599 11.076286 17 C 6.188391 5.228556 5.172240 4.759758 11.240887 18 C 6.480345 5.909405 5.551307 4.993172 11.045287 19 C 5.720219 5.397880 4.773874 4.965366 11.291282 20 C 4.790567 4.292773 3.550331 4.489893 11.404068 21 C 5.789280 4.341411 3.766943 2.407524 9.951612 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195594 7.255110 7.183478 2.306171 7.770791 24 C 9.307866 7.569490 7.258466 1.376669 6.866863 25 C 10.636322 8.983058 8.586948 2.458409 5.391225 26 C 11.812576 10.040205 9.744176 3.736385 4.832167 27 C 13.047325 11.342777 10.980896 4.875605 3.509407 28 C 13.224815 11.694982 11.193745 5.074080 2.595322 29 C 12.193002 10.809213 10.209106 4.227287 3.511381 30 C 10.865996 9.435924 8.869639 2.843748 4.834318 31 C 14.584244 13.101581 12.564399 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177898 33 H 2.148646 3.228254 2.129892 7.348112 14.530746 34 H 5.852562 4.211139 4.460627 4.124713 11.207375 35 H 7.527452 6.992488 6.631739 5.388803 10.715929 36 H 6.043900 4.889516 4.045174 2.564760 9.716890 37 H 10.054822 8.032608 8.076626 3.348709 7.733644 38 H 11.852768 9.950863 9.786026 4.090295 5.633830 39 H 13.956595 12.179337 11.879774 5.838750 3.489605 40 H 12.511708 11.286177 10.589250 4.860614 3.493034 41 H 10.090119 8.811863 8.149814 2.474762 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152915 43 H 4.154911 2.790449 2.084614 5.115217 12.454137 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680089 4.131124 2.687285 1.565048 0.000000 16 C 5.075412 5.052008 3.896611 2.591105 1.482718 17 C 5.831839 5.769949 4.997891 3.828725 2.454723 18 C 6.420109 5.923799 5.313466 4.369764 2.813792 19 C 5.880974 5.002151 4.510772 3.882126 2.425414 20 C 4.915483 3.924094 3.181873 2.683271 1.472572 21 C 5.488510 4.801294 2.599130 1.471724 1.581687 22 C 6.617470 6.182500 3.884517 2.622742 2.681128 23 C 8.507605 8.410281 6.087729 4.796097 4.887172 24 C 8.803029 8.386423 6.042511 4.837523 4.723846 25 C 10.203483 9.658060 7.322805 6.191119 5.953958 26 C 11.288794 10.873974 8.488812 7.335703 7.193057 27 C 12.581054 12.067132 9.696156 8.585985 8.361278 28 C 12.892436 12.178956 9.888081 8.853126 8.484806 29 C 11.961973 11.113193 8.913046 7.937712 7.470609 30 C 10.597492 9.809866 7.586675 6.568777 6.139924 31 C 14.289507 13.516050 11.248590 10.248156 9.840702 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123577 5.452551 4.160394 2.760436 2.221624 35 H 7.487829 6.976948 6.342146 5.359614 3.797977 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032227 5.737960 5.863561 38 H 11.218093 10.984328 8.576797 7.390353 7.387644 39 H 13.432854 13.002713 10.603241 9.479052 9.310647 40 H 12.389238 11.395544 9.305734 8.417697 7.852799 41 H 9.921514 9.004398 6.888183 5.944418 5.410490 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177168 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725788 4.038868 3.620604 2.644912 22 C 3.104058 4.127102 4.621808 4.560527 3.864021 23 C 4.749551 5.578018 6.285450 6.595020 6.128446 24 C 4.827619 5.531188 5.927160 6.117625 5.736731 25 C 6.067540 6.585326 6.785140 7.002174 6.782384 26 C 7.181459 7.699305 8.009310 8.322430 8.108980 27 C 8.371906 8.778138 8.951684 9.268408 9.156046 28 C 8.607275 8.896230 8.841051 9.080260 9.073087 29 C 7.711405 7.960740 7.756706 7.893843 7.915860 30 C 6.402120 6.756008 6.652875 6.765520 6.684017 31 C 9.965113 10.178154 10.037181 10.281030 10.346881 32 H 5.610224 6.297496 7.014749 6.626646 5.763088 33 H 5.521720 6.145545 6.050678 4.955828 3.930067 34 H 1.082012 2.111381 3.399328 3.844316 3.429381 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351434 3.677936 2.713043 37 H 5.576281 6.349181 7.144587 7.560264 7.137606 38 H 7.277451 7.885932 8.378638 8.743445 8.450253 39 H 9.256129 9.672081 9.917044 10.283996 10.163945 40 H 8.173689 8.321166 7.930520 7.993056 8.107853 41 H 5.810703 6.126978 5.869607 5.857350 5.793992 42 H 4.299660 5.241497 5.259016 4.250279 2.948862 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540480 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212491 4.271561 2.795904 29 C 6.486388 5.518874 4.950491 3.764434 2.421399 30 C 5.127032 4.133959 3.767930 2.485271 1.399635 31 C 8.826463 7.727468 6.624252 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467981 10.897947 33 H 5.015762 6.466239 8.799935 8.613841 9.790038 34 H 2.970568 3.095088 4.331096 4.712686 6.045198 35 H 4.853007 5.237628 6.648632 6.199327 6.863537 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210129 2.943449 38 H 6.288660 4.841487 2.741011 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946877 6.154671 5.889925 4.632301 3.404502 41 H 4.474331 3.737267 4.031205 2.675347 2.145878 42 H 2.759200 4.155282 6.490847 6.216833 7.364727 43 H 3.071434 4.103664 6.084774 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243898 13.624966 12.745115 11.370419 33 H 11.060658 12.184835 12.180477 11.044714 9.796927 34 H 7.015319 8.278846 8.687527 7.934735 6.606632 35 H 8.041236 8.861520 8.658070 7.583723 6.612732 36 H 6.244982 7.312062 7.310664 6.236722 4.949903 37 H 2.926043 4.256370 5.285697 5.303292 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609174 9.727371 9.769077 8.696807 7.431316 43 H 8.483119 9.704585 9.980986 9.093734 7.780750 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076727 5.522969 6.069693 0.000000 35 H 9.764690 8.052957 7.048907 4.189956 0.000000 36 H 8.628128 6.888609 4.887032 3.979840 5.095561 37 H 6.626180 9.743992 9.777934 5.031106 7.448033 38 H 4.584320 11.783615 11.265986 6.951101 8.482725 39 H 2.673876 14.058050 13.157539 9.082787 9.814519 40 H 2.675496 13.214893 11.231979 8.519270 7.681344 41 H 4.599063 10.739684 8.923907 6.167864 5.861574 42 H 11.075949 5.193386 2.573586 4.777061 6.232661 43 H 11.342324 4.808168 3.534773 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585515 2.283895 0.000000 39 H 8.303468 4.712071 2.456256 0.000000 40 H 6.566169 6.320948 4.954723 4.299458 0.000000 41 H 4.166689 4.772115 4.293533 4.954555 2.478841 42 H 2.497737 7.499052 8.825675 10.684838 8.972507 43 H 3.210383 6.966718 8.492577 10.558874 9.547242 41 42 43 41 H 0.000000 42 H 6.632658 0.000000 43 H 7.177221 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911637394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570685566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000006 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2840 1315. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001210 -0.000000260 0.000000067 2 9 -0.000000238 -0.000001773 0.000000017 3 9 -0.000001123 0.000000806 -0.000000056 4 8 0.000000983 0.000000411 0.000000082 5 1 0.000001088 0.000000531 0.000000046 6 7 0.000000003 0.000001430 0.000000024 7 7 0.000000738 0.000001016 0.000000003 8 7 0.000000231 0.000001349 -0.000000045 9 7 0.000000013 -0.000000024 0.000000009 10 7 -0.000000849 -0.000001124 -0.000000067 11 6 0.000000629 0.000001069 0.000000024 12 6 -0.000000157 0.000001567 -0.000000060 13 6 0.000000217 0.000001356 -0.000000012 14 6 0.000000340 0.000000597 0.000000015 15 6 -0.000000250 0.000000122 -0.000000023 16 6 0.000000002 -0.000000635 0.000000016 17 6 -0.000000506 -0.000001094 -0.000000024 18 6 -0.000001250 -0.000001066 -0.000000064 19 6 -0.000001320 -0.000000305 -0.000000080 20 6 -0.000000944 0.000000181 -0.000000047 21 6 -0.000000015 0.000000449 -0.000000019 22 6 0.000000349 0.000000097 0.000000038 23 6 0.000001100 -0.000000511 0.000000076 24 6 0.000000498 -0.000000345 0.000000024 25 6 0.000000203 -0.000000515 0.000000022 26 6 0.000000627 -0.000000761 0.000000036 27 6 0.000000388 -0.000001035 0.000000033 28 6 -0.000000338 -0.000000859 -0.000000076 29 6 -0.000000785 -0.000000513 -0.000000149 30 6 -0.000000509 -0.000000435 -0.000000029 31 6 -0.000000670 -0.000000901 0.000000164 32 1 0.000000934 0.000000892 0.000000039 33 1 -0.000000669 0.000001804 -0.000000074 34 1 0.000000530 -0.000000750 0.000000055 35 1 -0.000001518 -0.000001409 -0.000000078 36 1 -0.000000387 0.000000799 -0.000000037 37 1 0.000001524 -0.000000802 0.000000093 38 1 0.000001204 -0.000000828 0.000000115 39 1 0.000000724 -0.000001117 0.000000093 40 1 -0.000001373 -0.000000473 -0.000000074 41 1 -0.000000894 -0.000000225 -0.000000046 42 1 -0.000000312 0.000001570 -0.000000043 43 1 0.000000575 0.000001714 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000060 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 69 71 131 DE= -1.86D-11 DEPred=-2.03D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00279 0.00320 0.00468 0.00970 0.01002 Eigenvalues --- 0.01327 0.01420 0.01552 0.01731 0.01822 Eigenvalues --- 0.01894 0.01943 0.01966 0.02059 0.02103 Eigenvalues --- 0.02131 0.02155 0.02165 0.02202 0.02208 Eigenvalues --- 0.02217 0.02234 0.02266 0.02323 0.02378 Eigenvalues --- 0.02484 0.02528 0.02600 0.02655 0.02957 Eigenvalues --- 0.03501 0.03854 0.05018 0.05345 0.05564 Eigenvalues --- 0.05792 0.06086 0.06439 0.06979 0.07115 Eigenvalues --- 0.08088 0.08531 0.09244 0.10525 0.12081 Eigenvalues --- 0.13193 0.15090 0.15842 0.15866 0.15975 Eigenvalues --- 0.16000 0.16008 0.16024 0.16070 0.16263 Eigenvalues --- 0.16634 0.17569 0.18929 0.20934 0.21016 Eigenvalues --- 0.22023 0.22580 0.22911 0.23309 0.23874 Eigenvalues --- 0.23952 0.24481 0.24846 0.24952 0.25010 Eigenvalues --- 0.25179 0.25508 0.25969 0.26823 0.28223 Eigenvalues --- 0.29891 0.30117 0.31017 0.31550 0.32967 Eigenvalues --- 0.33330 0.34099 0.34344 0.34944 0.34998 Eigenvalues --- 0.35209 0.35285 0.35331 0.35399 0.35417 Eigenvalues --- 0.35466 0.35621 0.35689 0.35822 0.35931 Eigenvalues --- 0.36081 0.36695 0.37151 0.40391 0.42009 Eigenvalues --- 0.42552 0.43382 0.44454 0.45878 0.46600 Eigenvalues --- 0.46779 0.47668 0.48261 0.49373 0.50226 Eigenvalues --- 0.50879 0.51725 0.52574 0.52762 0.54106 Eigenvalues --- 0.55090 0.56599 0.58087 0.58372 0.61696 Eigenvalues --- 0.64251 0.68358 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.22824355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79151159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19229 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2.10112 A63 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A73 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D2 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 0.00000 0.00000 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D60 -2.55933 0.00000 0.00000 -0.00000 -0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D64 -0.20087 -0.00000 0.00000 -0.00000 -0.00000 -0.20088 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 -0.00000 -0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 -0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D70 -2.44492 -0.00000 0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 0.00000 0.00000 0.00000 0.00000 2.66662 D73 2.75176 -0.00000 0.00000 0.00001 0.00001 2.75176 D74 -0.25906 -0.00000 0.00000 0.00000 0.00000 -0.25906 D75 -0.08224 0.00000 0.00000 0.00001 0.00001 -0.08224 D76 3.04458 0.00000 0.00000 0.00001 0.00001 3.04459 D77 1.24680 0.00000 0.00000 0.00001 0.00001 1.24681 D78 -1.90956 0.00000 0.00000 0.00001 0.00001 -1.90955 D79 -2.69607 0.00000 0.00000 0.00001 0.00001 -2.69606 D80 0.43076 0.00000 0.00000 0.00001 0.00001 0.43077 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01050 D85 -2.95245 0.00000 0.00000 0.00003 0.00003 -2.95242 D86 0.18987 0.00000 0.00000 0.00003 0.00003 0.18990 D87 0.20051 0.00000 0.00000 0.00003 0.00003 0.20054 D88 -2.94037 0.00000 0.00000 0.00003 0.00003 -2.94034 D89 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.313186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678185 5.265778 7.283570 2 9 0 -1.111009 8.030003 3.892773 3 9 0 3.897596 9.709771 3.962316 4 8 0 3.114819 5.645533 4.846766 5 1 0 3.305219 5.419892 3.914584 6 7 0 5.271681 7.433092 0.934575 7 7 0 4.407510 6.016297 2.458068 8 7 0 4.979571 7.079153 3.073174 9 7 0 2.051283 7.512391 8.467071 10 7 0 -0.486791 9.388468 15.400577 11 6 0 4.606350 6.279146 1.178533 12 6 0 5.483536 7.910206 2.148495 13 6 0 4.950068 7.183750 4.521713 14 6 0 3.545548 6.938744 5.042111 15 6 0 2.435120 8.036276 4.933712 16 6 0 1.072693 7.564831 4.587329 17 6 0 0.123251 8.443638 4.216091 18 6 0 0.363709 9.863860 4.398343 19 6 0 1.651391 10.255468 4.347540 20 6 0 2.672415 9.404198 4.442848 21 6 0 3.087081 7.561458 6.294311 22 6 0 2.307761 6.889514 7.353870 23 6 0 1.028146 5.482497 8.855844 24 6 0 1.325796 6.727925 9.335114 25 6 0 0.937908 7.282066 10.646778 26 6 0 0.400855 6.469994 11.652986 27 6 0 0.030702 7.006958 12.875392 28 6 0 0.199835 8.375821 13.111737 29 6 0 0.742296 9.196085 12.116961 30 6 0 1.107093 8.648736 10.896916 31 6 0 -0.179935 8.936383 14.377791 32 1 0 4.258713 5.613555 0.402100 33 1 0 5.981540 8.834233 2.400722 34 1 0 0.846886 6.508618 4.651960 35 1 0 -0.458161 10.489144 4.741351 36 1 0 3.722796 8.338672 6.706018 37 1 0 0.461508 4.693808 9.328500 38 1 0 0.278803 5.404576 11.491291 39 1 0 -0.383053 6.371475 13.650052 40 1 0 0.873962 10.256041 12.302681 41 1 0 1.528076 9.277144 10.121271 42 1 0 5.324967 8.165694 4.797660 43 1 0 5.599275 6.415106 4.949508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188261 0.000000 3 F 5.975415 5.283236 0.000000 4 O 2.854144 4.945040 4.232378 0.000000 5 H 3.744470 5.129934 4.330848 0.977819 0.000000 6 N 7.610532 7.060168 4.029713 4.811722 4.098830 7 N 5.594458 6.047103 4.020513 2.741240 1.921506 8 N 5.649328 6.218603 2.980166 2.945878 2.502913 9 N 2.566544 5.584999 5.341364 4.209854 5.164885 10 N 9.357857 11.604508 12.253975 11.762826 12.730159 11 C 6.846352 6.566643 4.474480 4.010245 3.149164 12 C 6.916841 6.822381 3.007256 4.245025 3.750440 13 C 4.691661 6.152103 2.793099 2.416591 2.487031 14 C 3.363034 4.918877 2.994742 1.376983 1.906826 15 C 3.710854 3.695758 2.425496 2.487007 2.939585 16 C 3.594716 2.338236 3.601595 2.814478 3.168204 17 C 4.682525 1.341278 3.989132 4.144469 4.399871 18 C 5.585225 2.406953 3.564018 5.056083 5.351201 19 C 5.789472 3.576361 2.343421 4.862340 5.128878 20 C 5.117100 4.062670 1.351057 3.806105 4.068684 21 C 2.869454 4.859103 3.272672 2.401442 3.208892 22 C 1.742937 4.996789 4.688717 2.912800 3.870840 23 C 1.715099 5.974767 7.074617 4.522553 5.441050 24 C 2.543793 6.103482 6.661270 4.951508 5.917026 25 C 3.990563 7.097467 7.702956 6.407598 7.375247 26 C 4.708875 8.058552 9.048190 7.373598 8.331920 27 C 6.083945 9.112495 10.084691 8.707703 9.671469 28 C 6.769447 9.318111 9.958150 9.179397 10.147341 29 C 6.299593 8.510685 8.758883 8.431549 9.386543 30 C 4.982652 7.372979 7.549926 7.046595 8.000634 31 C 8.200849 10.565227 11.211892 10.607805 11.575435 32 H 7.357629 6.845286 5.439166 4.589617 3.644750 33 H 7.422597 7.292274 2.747356 4.936500 4.594801 34 H 3.026728 2.593131 4.475469 2.434417 2.787911 35 H 6.189540 2.682102 4.492988 6.019790 6.367408 36 H 3.735864 5.601365 3.072193 3.328582 4.060265 37 H 2.447283 6.568876 8.109409 5.294504 6.158277 38 H 4.436491 8.158548 9.397650 7.228468 8.158793 39 H 6.782578 9.923967 11.104972 9.500522 10.454099 40 H 7.123270 8.923110 8.888333 9.048143 9.982961 41 H 4.915907 6.878540 6.613208 6.597481 7.520611 42 H 5.280935 6.500694 2.262600 3.352369 3.521169 43 H 4.705714 6.982298 3.837326 2.602945 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625573 6.152779 0.000000 10 N 15.692313 14.241989 13.681334 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821256 15.423181 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906813 12.360012 14 C 4.482830 2.875963 2.439845 3.780509 11.382387 15 C 4.939940 3.754924 3.294225 3.592549 10.950855 16 C 5.566998 4.248848 4.218085 4.001598 11.076280 17 C 6.188367 5.228528 5.172226 4.759764 11.240888 18 C 6.480317 5.909377 5.551292 4.993181 11.045293 19 C 5.720196 5.397857 4.773863 4.965371 11.291285 20 C 4.790555 4.292758 3.550325 4.489890 11.404063 21 C 5.789276 4.341407 3.766942 2.407524 9.951613 22 C 7.091379 5.398179 5.049643 1.301142 8.877149 23 C 9.195592 7.255107 7.183477 2.306171 7.770790 24 C 9.307863 7.569486 7.258465 1.376669 6.866863 25 C 10.636319 8.983054 8.586948 2.458409 5.391225 26 C 11.812571 10.040201 9.744171 3.736383 4.832167 27 C 13.047320 11.342773 10.980892 4.875603 3.509407 28 C 13.224811 11.694979 11.193746 5.074080 2.595322 29 C 12.192999 10.809212 10.209113 4.227289 3.511381 30 C 10.865994 9.435922 8.869645 2.843751 4.834318 31 C 14.584240 13.101578 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574502 16.177889 33 H 2.148646 3.228254 2.129892 7.348114 14.530751 34 H 5.852556 4.211126 4.460623 4.124707 11.207363 35 H 7.527422 6.992460 6.631725 5.388818 10.715942 36 H 6.043896 4.889513 4.045173 2.564762 9.716894 37 H 10.054821 8.032605 8.076625 3.348709 7.733641 38 H 11.852762 9.950856 9.786016 4.090290 5.633831 39 H 13.956589 12.179332 11.879767 5.838747 3.489605 40 H 12.511707 11.286177 10.589260 4.860618 3.493034 41 H 10.090118 8.811864 8.149825 2.474768 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152924 43 H 4.154912 2.790452 2.084614 5.115225 12.454153 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060493 3.615598 1.517734 0.000000 15 C 4.680077 4.131122 2.687286 1.565049 0.000000 16 C 5.075392 5.052003 3.896609 2.591105 1.482717 17 C 5.831806 5.769936 4.997888 3.828724 2.454722 18 C 6.420074 5.923784 5.313464 4.369764 2.813792 19 C 5.880946 5.002139 4.510771 3.882127 2.425415 20 C 4.915466 3.924089 3.181873 2.683270 1.472572 21 C 5.488505 4.801293 2.599132 1.471723 1.581687 22 C 6.617466 6.182499 3.884518 2.622742 2.681128 23 C 8.507603 8.410280 6.087728 4.796096 4.887175 24 C 8.803025 8.386422 6.042512 4.837522 4.723845 25 C 10.203478 9.658059 7.322808 6.191118 5.953956 26 C 11.288790 10.873969 8.488807 7.335700 7.193059 27 C 12.581049 12.067129 9.696153 8.585983 8.361280 28 C 12.892431 12.178956 9.888087 8.853127 8.484802 29 C 11.961967 11.113198 8.913060 7.937715 7.470601 30 C 10.597487 9.809870 7.586689 6.568781 6.139915 31 C 14.289502 13.516051 11.248597 10.248157 9.840698 32 H 1.080144 3.134436 4.462588 4.877954 5.452576 33 H 3.148550 1.079562 2.878651 4.062495 4.430561 34 H 5.123565 5.452550 4.160393 2.760435 2.221623 35 H 7.487792 6.976933 6.342146 5.359616 3.797978 36 H 5.964513 4.904571 2.758847 2.181698 2.211475 37 H 9.279816 9.333727 7.032225 5.737960 5.863565 38 H 11.218088 10.984319 8.576782 7.390346 7.387651 39 H 13.432849 13.002706 10.603232 9.479048 9.310651 40 H 12.389233 11.395553 9.305755 8.417702 7.852787 41 H 9.921508 9.004407 6.888206 5.944424 5.410476 42 H 4.144098 2.666176 1.086697 2.175199 2.895941 43 H 3.901876 3.177167 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038874 3.620609 2.644911 22 C 3.104061 4.127110 4.621819 4.560535 3.864021 23 C 4.749560 5.578037 6.285470 6.595035 6.128450 24 C 4.827622 5.531200 5.927175 6.117635 5.736731 25 C 6.067540 6.585335 6.785153 7.002183 6.782382 26 C 7.181472 7.699333 8.009341 8.322450 8.108984 27 C 8.371916 8.778161 8.951712 9.268425 9.156048 28 C 8.607271 8.896233 8.841060 9.080266 9.073084 29 C 7.711389 7.960725 7.756695 7.893836 7.915851 30 C 6.402103 6.755992 6.652864 6.765513 6.684007 31 C 9.965109 10.178156 10.037188 10.281034 10.346877 32 H 5.610200 6.297456 7.014706 6.626612 5.763068 33 H 5.521722 6.145542 6.050673 4.955825 3.930069 34 H 1.082012 2.111381 3.399327 3.844318 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480046 4.378068 4.351440 3.677940 2.713040 37 H 5.576292 6.349202 7.144610 7.560280 7.137611 38 H 7.277476 7.885976 8.378683 8.743473 8.450261 39 H 9.256146 9.672115 9.917082 10.284020 10.163951 40 H 8.173663 8.321136 7.930493 7.993038 8.107839 41 H 5.810672 6.126941 5.869573 5.857328 5.793975 42 H 4.299663 5.241500 5.259021 4.250285 2.948867 43 H 4.684333 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315473 7.332217 9.050941 9.467975 10.897940 33 H 5.015764 6.466240 8.799935 8.613842 9.790040 34 H 2.970566 3.095086 4.331100 4.712683 6.045192 35 H 4.853017 5.237644 6.648660 6.199349 6.863558 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946883 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737270 4.031201 2.675347 2.145878 42 H 2.759202 4.155283 6.490845 6.216834 7.364731 43 H 3.071438 4.103667 6.084771 6.131396 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924722 13.243892 13.624958 12.745105 11.370409 33 H 11.060653 12.184832 12.180480 11.044724 9.796936 34 H 7.015326 8.278849 8.687517 7.934713 6.606609 35 H 8.041279 8.861560 8.658086 7.583715 6.612723 36 H 6.244976 7.312058 7.310668 6.236733 4.949915 37 H 2.926047 4.256372 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609167 9.727367 9.769084 8.696824 7.431333 43 H 8.483112 9.704583 9.980999 9.093760 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076716 5.522953 6.069697 0.000000 35 H 9.764705 8.052911 7.048902 4.189955 0.000000 36 H 8.628132 6.888604 4.887032 3.979838 5.095571 37 H 6.626178 9.743989 9.777934 5.031112 7.448064 38 H 4.584320 11.783612 11.265975 6.951121 8.482785 39 H 2.673877 14.058046 13.157532 9.082798 9.814571 40 H 2.675496 13.214880 11.231994 8.519240 7.681315 41 H 4.599063 10.739672 8.923923 6.167830 5.861537 42 H 11.075957 5.193386 2.573586 4.777063 6.232669 43 H 11.342338 4.808171 3.534772 4.762612 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585502 2.283908 0.000000 39 H 8.303460 4.712075 2.456256 0.000000 40 H 6.566185 6.320941 4.954723 4.299459 0.000000 41 H 4.166710 4.772109 4.293533 4.954555 2.478841 42 H 2.497740 7.499049 8.825658 10.684828 8.972533 43 H 3.210391 6.966713 8.492556 10.558864 9.547278 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177260 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914617032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573665042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000013 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1869 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001202 -0.000000300 0.000000085 2 9 -0.000000232 -0.000001746 0.000000027 3 9 -0.000001025 0.000000840 -0.000000177 4 8 0.000001079 0.000000556 -0.000000064 5 1 0.000001091 0.000000477 0.000000130 6 7 0.000000136 0.000001394 -0.000000011 7 7 0.000000732 0.000000977 -0.000000055 8 7 0.000000318 0.000001381 0.000000158 9 7 0.000000076 -0.000000024 0.000000006 10 7 -0.000000840 -0.000001103 -0.000000023 11 6 0.000000577 0.000001100 0.000000060 12 6 -0.000000323 0.000001585 -0.000000205 13 6 0.000000182 0.000001398 -0.000000026 14 6 0.000000045 0.000000366 0.000000047 15 6 0.000000023 0.000000227 0.000000074 16 6 -0.000000106 -0.000000605 -0.000000004 17 6 -0.000000436 -0.000001354 0.000000009 18 6 -0.000001045 -0.000000720 -0.000000044 19 6 -0.000001537 -0.000000427 -0.000000044 20 6 -0.000001124 0.000000106 -0.000000045 21 6 0.000000040 0.000000530 -0.000000174 22 6 0.000000364 0.000000144 0.000000082 23 6 0.000001111 -0.000000515 0.000000032 24 6 0.000000453 -0.000000347 0.000000067 25 6 0.000000171 -0.000000525 0.000000018 26 6 0.000000683 -0.000000768 -0.000000002 27 6 0.000000311 -0.000000895 0.000000055 28 6 -0.000000323 -0.000000829 -0.000000028 29 6 -0.000000739 -0.000000556 -0.000000042 30 6 -0.000000569 -0.000000478 -0.000000044 31 6 -0.000000668 -0.000000982 0.000000020 32 1 0.000000968 0.000000868 0.000000051 33 1 -0.000000684 0.000001860 -0.000000018 34 1 0.000000536 -0.000000750 0.000000028 35 1 -0.000001519 -0.000001457 -0.000000079 36 1 -0.000000388 0.000000765 0.000000019 37 1 0.000001472 -0.000000784 0.000000132 38 1 0.000001161 -0.000000834 0.000000058 39 1 0.000000658 -0.000001095 0.000000065 40 1 -0.000001309 -0.000000515 -0.000000044 41 1 -0.000000801 -0.000000237 -0.000000051 42 1 -0.000000336 0.000001574 -0.000000037 43 1 0.000000613 0.000001699 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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 71 132 DE= 4.18D-11 DEPred=-2.31D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00280 0.00318 0.00467 0.00969 0.01002 Eigenvalues --- 0.01328 0.01420 0.01552 0.01731 0.01822 Eigenvalues --- 0.01894 0.01942 0.01966 0.02059 0.02103 Eigenvalues --- 0.02131 0.02155 0.02165 0.02202 0.02208 Eigenvalues --- 0.02217 0.02234 0.02266 0.02323 0.02378 Eigenvalues --- 0.02484 0.02528 0.02600 0.02655 0.02957 Eigenvalues --- 0.03501 0.03854 0.05010 0.05345 0.05563 Eigenvalues --- 0.05792 0.06087 0.06440 0.06977 0.07111 Eigenvalues --- 0.08089 0.08531 0.09245 0.10525 0.12081 Eigenvalues --- 0.13193 0.15088 0.15842 0.15866 0.15976 Eigenvalues --- 0.16000 0.16008 0.16024 0.16070 0.16263 Eigenvalues --- 0.16634 0.17570 0.18929 0.20934 0.21016 Eigenvalues --- 0.22023 0.22580 0.22911 0.23308 0.23874 Eigenvalues --- 0.23952 0.24480 0.24846 0.24952 0.25010 Eigenvalues --- 0.25179 0.25509 0.25968 0.26822 0.28225 Eigenvalues --- 0.29890 0.30115 0.31017 0.31550 0.32966 Eigenvalues --- 0.33330 0.34099 0.34344 0.34944 0.34997 Eigenvalues --- 0.35209 0.35284 0.35331 0.35399 0.35417 Eigenvalues --- 0.35466 0.35621 0.35688 0.35822 0.35931 Eigenvalues --- 0.36081 0.36695 0.37151 0.40392 0.42011 Eigenvalues --- 0.42552 0.43382 0.44453 0.45878 0.46600 Eigenvalues --- 0.46780 0.47668 0.48261 0.49373 0.50226 Eigenvalues --- 0.50879 0.51727 0.52572 0.52762 0.54108 Eigenvalues --- 0.55082 0.56599 0.58087 0.58374 0.61695 Eigenvalues --- 0.64251 0.68363 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.72770254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80123764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 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-0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.147210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678188 5.265778 7.283568 2 9 0 -1.111017 8.029999 3.892791 3 9 0 3.897584 9.709772 3.962297 4 8 0 3.114822 5.645534 4.846764 5 1 0 3.305227 5.419892 3.914584 6 7 0 5.271688 7.433086 0.934573 7 7 0 4.407522 6.016292 2.458070 8 7 0 4.979574 7.079155 3.073173 9 7 0 2.051283 7.512392 8.467069 10 7 0 -0.486789 9.388467 15.400576 11 6 0 4.606364 6.279136 1.178534 12 6 0 5.483536 7.910207 2.148491 13 6 0 4.950067 7.183757 4.521711 14 6 0 3.545548 6.938747 5.042108 15 6 0 2.435118 8.036277 4.933711 16 6 0 1.072690 7.564829 4.587332 17 6 0 0.123244 8.443635 4.216103 18 6 0 0.363700 9.863858 4.398356 19 6 0 1.651381 10.255466 4.347546 20 6 0 2.672408 9.404198 4.442843 21 6 0 3.087081 7.561460 6.294309 22 6 0 2.307762 6.889516 7.353869 23 6 0 1.028147 5.482497 8.855842 24 6 0 1.325797 6.727925 9.335112 25 6 0 0.937908 7.282066 10.646776 26 6 0 0.400839 6.469998 11.652977 27 6 0 0.030686 7.006962 12.875384 28 6 0 0.199836 8.375821 13.111735 29 6 0 0.742314 9.196082 12.116967 30 6 0 1.107110 8.648733 10.896921 31 6 0 -0.179934 8.936383 14.377790 32 1 0 4.258733 5.613540 0.402103 33 1 0 5.981533 8.834239 2.400715 34 1 0 0.846886 6.508616 4.651961 35 1 0 -0.458168 10.489140 4.741371 36 1 0 3.722796 8.338675 6.706016 37 1 0 0.461510 4.693808 9.328498 38 1 0 0.278772 5.404582 11.491277 39 1 0 -0.383083 6.371480 13.650038 40 1 0 0.873993 10.256035 12.302692 41 1 0 1.528105 9.277139 10.121281 42 1 0 5.324960 8.165704 4.797655 43 1 0 5.599278 6.415119 4.949510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854145 4.945044 4.232378 0.000000 5 H 3.744471 5.129947 4.330847 0.977819 0.000000 6 N 7.610533 7.060190 4.029711 4.811720 4.098827 7 N 5.594458 6.047124 4.020513 2.741239 1.921504 8 N 5.649328 6.218615 2.980166 2.945877 2.502911 9 N 2.566544 5.584987 5.341374 4.209855 5.164887 10 N 9.357858 11.604491 12.253987 11.762827 12.730161 11 C 6.846353 6.566670 4.474479 4.010244 3.149163 12 C 6.916841 6.822394 3.007253 4.245024 3.750437 13 C 4.691662 6.152106 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487008 2.939588 16 C 3.594711 2.338236 3.601593 2.814480 3.168212 17 C 4.682517 1.341278 3.989130 4.144471 4.399881 18 C 5.585218 2.406954 3.564017 5.056085 5.351210 19 C 5.789467 3.576360 2.343421 4.862340 5.128883 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859099 3.272680 2.401443 3.208893 22 C 1.742937 4.996781 4.688724 2.912801 3.870841 23 C 1.715099 5.974753 7.074623 4.522554 5.441052 24 C 2.543793 6.103467 6.661279 4.951509 5.917028 25 C 3.990563 7.097451 7.702966 6.407599 7.375249 26 C 4.708875 8.058524 9.048200 7.373600 8.331922 27 C 6.083945 9.112468 10.084702 8.707705 9.671471 28 C 6.769447 9.318094 9.958162 9.179399 10.147343 29 C 6.299594 8.510679 8.758895 8.431549 9.386545 30 C 4.982652 7.372975 7.549937 7.046595 8.000635 31 C 8.200850 10.565210 11.211903 10.607806 11.575437 32 H 7.357630 6.845319 5.439166 4.589615 3.644749 33 H 7.422596 7.292280 2.747351 4.936499 4.594799 34 H 3.026725 2.593132 4.475466 2.434419 2.787918 35 H 6.189531 2.682103 4.492988 6.019791 6.367417 36 H 3.735864 5.601363 3.072207 3.328582 4.060265 37 H 2.447283 6.568861 8.109415 5.294505 6.158279 38 H 4.436490 8.158512 9.397659 7.228471 8.158795 39 H 6.782577 9.923933 11.104982 9.500525 10.454101 40 H 7.123271 8.923112 8.888346 9.048143 9.982962 41 H 4.915908 6.878547 6.613220 6.597480 7.520612 42 H 5.280935 6.500692 2.262603 3.352369 3.521168 43 H 4.705715 6.982303 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152779 0.000000 10 N 15.692317 14.241991 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906811 12.360010 14 C 4.482831 2.875964 2.439846 3.780510 11.382387 15 C 4.939946 3.754931 3.294228 3.592549 10.950855 16 C 5.567009 4.248862 4.218092 4.001594 11.076275 17 C 6.188386 5.228548 5.172237 4.759754 11.240876 18 C 6.480339 5.909396 5.551303 4.993171 11.045278 19 C 5.720213 5.397872 4.773871 4.965365 11.291277 20 C 4.790564 4.292767 3.550329 4.489891 11.404064 21 C 5.789279 4.341409 3.766943 2.407524 9.951614 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770790 24 C 9.307866 7.569488 7.258466 1.376669 6.866863 25 C 10.636322 8.983056 8.586949 2.458409 5.391225 26 C 11.812574 10.040203 9.744174 3.736384 4.832167 27 C 13.047324 11.342775 10.980895 4.875604 3.509408 28 C 13.224815 11.694981 11.193747 5.074080 2.595322 29 C 12.193003 10.809213 10.209111 4.227288 3.511381 30 C 10.865997 9.435924 8.869644 2.843750 4.834318 31 C 14.584244 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177894 33 H 2.148646 3.228254 2.129892 7.348114 14.530751 34 H 5.852563 4.211136 4.460627 4.124705 11.207362 35 H 7.527445 6.992479 6.631735 5.388803 10.715920 36 H 6.043899 4.889515 4.045174 2.564762 9.716894 37 H 10.054822 8.032606 8.076625 3.348709 7.733642 38 H 11.852765 9.950859 9.786021 4.090293 5.633831 39 H 13.956593 12.179335 11.879771 5.838749 3.489605 40 H 12.511710 11.286178 10.589257 4.860616 3.493034 41 H 10.090121 8.811864 8.149821 2.474765 5.651827 42 H 3.932298 3.306860 2.067297 4.960683 12.152922 43 H 4.154912 2.790451 2.084614 5.115222 12.454147 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680085 4.131125 2.687285 1.565048 0.000000 16 C 5.075407 5.052009 3.896610 2.591105 1.482718 17 C 5.831830 5.769947 4.997890 3.828725 2.454723 18 C 6.420099 5.923796 5.313465 4.369765 2.813793 19 C 5.880965 5.002148 4.510771 3.882127 2.425414 20 C 4.915477 3.924093 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803027 8.386424 6.042511 4.837522 4.723844 25 C 10.203481 9.658061 7.322807 6.191119 5.953955 26 C 11.288792 10.873972 8.488810 7.335701 7.193057 27 C 12.581052 12.067132 9.696155 8.585984 8.361278 28 C 12.892434 12.178958 9.888085 8.853127 8.484802 29 C 11.961971 11.113198 8.913055 7.937714 7.470602 30 C 10.597490 9.809870 7.586684 6.568780 6.139917 31 C 14.289505 13.516053 11.248596 10.248157 9.840697 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062495 4.430560 34 H 5.123576 5.452554 4.160394 2.760435 2.221624 35 H 7.487818 6.976945 6.342146 5.359615 3.797978 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279816 9.333727 7.032225 5.737960 5.863564 38 H 11.218091 10.984324 8.576789 7.390350 7.387646 39 H 13.432852 13.002711 10.603237 9.479050 9.310648 40 H 12.389237 11.395551 9.305747 8.417701 7.852791 41 H 9.921512 9.004405 6.888197 5.944422 5.410480 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901875 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725789 4.038870 3.620606 2.644912 22 C 3.104058 4.127103 4.621811 4.560530 3.864022 23 C 4.749554 5.578025 6.285459 6.595027 6.128449 24 C 4.827616 5.531188 5.927163 6.117627 5.736731 25 C 6.067535 6.585322 6.785139 7.002174 6.782382 26 C 7.181461 7.699312 8.009319 8.322437 8.108982 27 C 8.371905 8.778140 8.951690 9.268412 9.156046 28 C 8.607266 8.896221 8.841046 9.080257 9.073085 29 C 7.711390 7.960720 7.756689 7.893833 7.915854 30 C 6.402104 6.755989 6.652859 6.765511 6.684011 31 C 9.965104 10.178143 10.037174 10.281026 10.346878 32 H 5.610218 6.297484 7.014736 6.626634 5.763081 33 H 5.521723 6.145547 6.050679 4.955829 3.930069 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351437 3.677938 2.713044 37 H 5.576285 6.349190 7.144598 7.560272 7.137609 38 H 7.277460 7.885949 8.378656 8.743456 8.450257 39 H 9.256133 9.672090 9.917056 10.284005 10.163948 40 H 8.173668 8.321138 7.930493 7.993040 8.107844 41 H 5.810680 6.126948 5.869578 5.857332 5.793982 42 H 4.299661 5.241497 5.259017 4.250280 2.948862 43 H 4.684335 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467978 10.897944 33 H 5.015763 6.466240 8.799935 8.613843 9.790041 34 H 2.970566 3.095085 4.331096 4.712680 6.045189 35 H 4.853011 5.237634 6.648645 6.199332 6.863538 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288657 4.841485 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946881 6.154672 5.889923 4.632301 3.404502 41 H 4.474335 3.737269 4.031203 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216834 7.364730 43 H 3.071435 4.103665 6.084771 6.131394 7.412071 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624962 12.745110 11.370414 33 H 11.060657 12.184835 12.180481 11.044722 9.796934 34 H 7.015318 8.278842 8.687515 7.934716 6.606613 35 H 8.041250 8.861530 8.658065 7.583704 6.612714 36 H 6.244980 7.312061 7.310668 6.236730 4.949912 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727370 9.769083 8.696818 7.431327 43 H 8.483116 9.704585 9.980994 9.093750 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076714 5.522966 6.069697 0.000000 35 H 9.764683 8.052942 7.048908 4.189956 0.000000 36 H 8.628132 6.888607 4.887033 3.979839 5.095565 37 H 6.626178 9.743990 9.777934 5.031108 7.448048 38 H 4.584320 11.783613 11.265981 6.951107 8.482750 39 H 2.673877 14.058048 13.157537 9.082787 9.814535 40 H 2.675496 13.214887 11.231990 8.519247 7.681312 41 H 4.599064 10.739679 8.923918 6.167839 5.861540 42 H 11.075955 5.193386 2.573586 4.777061 6.232663 43 H 11.342333 4.808170 3.534772 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585508 2.283901 0.000000 39 H 8.303465 4.712072 2.456256 0.000000 40 H 6.566180 6.320944 4.954723 4.299459 0.000000 41 H 4.166703 4.772112 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825666 10.684834 8.972523 43 H 3.210384 6.966714 8.492566 10.558870 9.547263 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177243 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913342726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572390824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000007 -0.000008 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3001 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2776 1246. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001179 -0.000000199 0.000000072 2 9 -0.000000294 -0.000001793 0.000000002 3 9 -0.000001239 0.000000787 -0.000000009 4 8 0.000000963 0.000000379 0.000000071 5 1 0.000001084 0.000000507 0.000000038 6 7 -0.000000004 0.000001506 0.000000015 7 7 0.000000763 0.000001072 0.000000070 8 7 0.000000219 0.000001375 -0.000000146 9 7 0.000000039 -0.000000005 0.000000014 10 7 -0.000000870 -0.000001082 0.000000024 11 6 0.000000625 0.000001018 0.000000049 12 6 -0.000000152 0.000001495 0.000000062 13 6 0.000000248 0.000001351 -0.000000066 14 6 0.000000349 0.000000704 -0.000000010 15 6 -0.000000354 0.000000165 -0.000000104 16 6 0.000000043 -0.000000611 0.000000043 17 6 -0.000000452 -0.000001184 0.000000006 18 6 -0.000001326 -0.000001136 -0.000000086 19 6 -0.000001097 -0.000000243 -0.000000099 20 6 -0.000000895 0.000000152 -0.000000063 21 6 -0.000000031 0.000000430 0.000000098 22 6 0.000000398 0.000000032 -0.000000029 23 6 0.000001126 -0.000000474 0.000000058 24 6 0.000000450 -0.000000417 0.000000057 25 6 0.000000214 -0.000000488 0.000000005 26 6 0.000000618 -0.000000754 0.000000071 27 6 0.000000388 -0.000000791 0.000000100 28 6 -0.000000373 -0.000000839 0.000000045 29 6 -0.000000856 -0.000000619 0.000000037 30 6 -0.000000529 -0.000000439 -0.000000016 31 6 -0.000000563 -0.000001068 -0.000000222 32 1 0.000000938 0.000000878 0.000000012 33 1 -0.000000687 0.000001798 -0.000000090 34 1 0.000000532 -0.000000738 0.000000051 35 1 -0.000001562 -0.000001363 -0.000000050 36 1 -0.000000375 0.000000813 -0.000000046 37 1 0.000001514 -0.000000800 0.000000096 38 1 0.000001203 -0.000000854 0.000000090 39 1 0.000000733 -0.000001106 0.000000047 40 1 -0.000001358 -0.000000506 -0.000000094 41 1 -0.000000873 -0.000000218 -0.000000070 42 1 -0.000000321 0.000001560 -0.000000044 43 1 0.000000585 0.000001706 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 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 71 133 DE= -5.96D-11 DEPred=-6.15D-12 R= 9.69D+00 Trust test= 9.69D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00279 0.00322 0.00468 0.00971 0.01002 Eigenvalues --- 0.01327 0.01420 0.01552 0.01731 0.01822 Eigenvalues --- 0.01894 0.01942 0.01966 0.02059 0.02103 Eigenvalues --- 0.02131 0.02155 0.02165 0.02202 0.02208 Eigenvalues --- 0.02217 0.02234 0.02265 0.02323 0.02378 Eigenvalues --- 0.02484 0.02528 0.02600 0.02655 0.02955 Eigenvalues --- 0.03500 0.03854 0.05019 0.05345 0.05564 Eigenvalues --- 0.05792 0.06085 0.06438 0.06978 0.07111 Eigenvalues --- 0.08088 0.08531 0.09244 0.10524 0.12080 Eigenvalues --- 0.13192 0.15084 0.15841 0.15866 0.15975 Eigenvalues --- 0.16000 0.16008 0.16024 0.16070 0.16263 Eigenvalues --- 0.16634 0.17569 0.18921 0.20933 0.21016 Eigenvalues --- 0.22023 0.22579 0.22911 0.23308 0.23874 Eigenvalues --- 0.23952 0.24480 0.24845 0.24952 0.25010 Eigenvalues --- 0.25177 0.25507 0.25968 0.26822 0.28222 Eigenvalues --- 0.29890 0.30114 0.31015 0.31550 0.32967 Eigenvalues --- 0.33330 0.34099 0.34344 0.34944 0.34998 Eigenvalues --- 0.35209 0.35282 0.35331 0.35398 0.35417 Eigenvalues --- 0.35466 0.35621 0.35687 0.35822 0.35931 Eigenvalues --- 0.36081 0.36695 0.37151 0.40390 0.42008 Eigenvalues --- 0.42552 0.43383 0.44455 0.45878 0.46601 Eigenvalues --- 0.46782 0.47668 0.48261 0.49374 0.50226 Eigenvalues --- 0.50879 0.51724 0.52572 0.52762 0.54107 Eigenvalues --- 0.55086 0.56599 0.58087 0.58369 0.61694 Eigenvalues --- 0.64251 0.68352 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.70459512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78907557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 -0.00000 0.00000 0.00000 0.00000 2.19228 A45 2.03011 0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13670 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 0.00000 0.00000 0.00000 0.00000 1.94202 A49 1.99246 -0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 -0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.605927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678186 5.265777 7.283571 2 9 0 -1.111006 8.030010 3.892773 3 9 0 3.897604 9.709768 3.962321 4 8 0 3.114816 5.645532 4.846766 5 1 0 3.305214 5.419893 3.914583 6 7 0 5.271677 7.433094 0.934575 7 7 0 4.407503 6.016299 2.458066 8 7 0 4.979569 7.079151 3.073174 9 7 0 2.051284 7.512390 8.467072 10 7 0 -0.486798 9.388468 15.400574 11 6 0 4.606342 6.279150 1.178531 12 6 0 5.483536 7.910203 2.148495 13 6 0 4.950069 7.183744 4.521712 14 6 0 3.545549 6.938742 5.042111 15 6 0 2.435123 8.036277 4.933714 16 6 0 1.072695 7.564834 4.587331 17 6 0 0.123255 8.443643 4.216091 18 6 0 0.363716 9.863864 4.398341 19 6 0 1.651399 10.255470 4.347540 20 6 0 2.672421 9.404198 4.442850 21 6 0 3.087084 7.561456 6.294312 22 6 0 2.307763 6.889513 7.353871 23 6 0 1.028147 5.482496 8.855845 24 6 0 1.325797 6.727924 9.335114 25 6 0 0.937908 7.282065 10.646778 26 6 0 0.400869 6.469991 11.652991 27 6 0 0.030714 7.006955 12.875397 28 6 0 0.199832 8.375820 13.111736 29 6 0 0.742279 9.196088 12.116955 30 6 0 1.107078 8.648738 10.896911 31 6 0 -0.179941 8.936383 14.377789 32 1 0 4.258700 5.613563 0.402097 33 1 0 5.981545 8.834228 2.400723 34 1 0 0.846885 6.508622 4.651963 35 1 0 -0.458153 10.489151 4.741346 36 1 0 3.722800 8.338669 6.706020 37 1 0 0.461508 4.693808 9.328501 38 1 0 0.278830 5.404570 11.491301 39 1 0 -0.383029 6.371470 13.650061 40 1 0 0.873932 10.256045 12.302671 41 1 0 1.528051 9.277149 10.121262 42 1 0 5.324971 8.165687 4.797661 43 1 0 5.599273 6.415098 4.949505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188265 0.000000 3 F 5.975414 5.283237 0.000000 4 O 2.854144 4.945039 4.232377 0.000000 5 H 3.744469 5.129930 4.330847 0.977819 0.000000 6 N 7.610532 7.060162 4.029711 4.811722 4.098830 7 N 5.594457 6.047095 4.020509 2.741240 1.921506 8 N 5.649328 6.218600 2.980164 2.945878 2.502913 9 N 2.566544 5.584999 5.341362 4.209854 5.164885 10 N 9.357857 11.604505 12.253973 11.762825 12.730158 11 C 6.846352 6.566634 4.474477 4.010246 3.149165 12 C 6.916841 6.822378 3.007255 4.245025 3.750441 13 C 4.691660 6.152101 2.793098 2.416590 2.487031 14 C 3.363034 4.918876 2.994741 1.376983 1.906826 15 C 3.710856 3.695758 2.425496 2.487007 2.939584 16 C 3.594718 2.338236 3.601596 2.814478 3.168202 17 C 4.682529 1.341278 3.989133 4.144468 4.399867 18 C 5.585230 2.406953 3.564018 5.056082 5.351198 19 C 5.789476 3.576361 2.343421 4.862340 5.128875 20 C 5.117102 4.062671 1.351057 3.806105 4.068683 21 C 2.869454 4.859103 3.272670 2.401442 3.208891 22 C 1.742937 4.996790 4.688715 2.912800 3.870839 23 C 1.715099 5.974771 7.074616 4.522553 5.441050 24 C 2.543793 6.103484 6.661268 4.951508 5.917026 25 C 3.990563 7.097468 7.702954 6.407598 7.375247 26 C 4.708875 8.058561 9.048189 7.373598 8.331919 27 C 6.083945 9.112503 10.084689 8.707702 9.671469 28 C 6.769447 9.318109 9.958149 9.179397 10.147341 29 C 6.299593 8.510674 8.758881 8.431550 9.386543 30 C 4.982651 7.372968 7.549924 7.046596 8.000634 31 C 8.200848 10.565224 11.211890 10.607805 11.575434 32 H 7.357628 6.845274 5.439163 4.589616 3.644751 33 H 7.422597 7.292273 2.747356 4.936501 4.594802 34 H 3.026729 2.593131 4.475469 2.434416 2.787910 35 H 6.189547 2.682101 4.492987 6.019790 6.367405 36 H 3.735864 5.601367 3.072190 3.328582 4.060265 37 H 2.447283 6.568880 8.109408 5.294504 6.158277 38 H 4.436491 8.158566 9.397648 7.228466 8.158791 39 H 6.782577 9.923979 11.104970 9.500521 10.454098 40 H 7.123269 8.923093 8.888332 9.048144 9.982961 41 H 4.915906 6.878520 6.613206 6.597482 7.520611 42 H 5.280934 6.500694 2.262599 3.352369 3.521169 43 H 4.705712 6.982297 3.837325 2.602944 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625572 6.152779 0.000000 10 N 15.692312 14.241988 13.681335 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821255 15.423179 12 C 1.321408 2.200126 1.341514 7.201598 14.609852 13 C 3.610147 2.432271 1.452609 4.906814 12.360015 14 C 4.482829 2.875962 2.439845 3.780509 11.382387 15 C 4.939938 3.754920 3.294224 3.592548 10.950854 16 C 5.566995 4.248843 4.218083 4.001597 11.076276 17 C 6.188361 5.228521 5.172223 4.759765 11.240886 18 C 6.480309 5.909369 5.551288 4.993184 11.045294 19 C 5.720188 5.397850 4.773859 4.965374 11.291286 20 C 4.790551 4.292753 3.550322 4.489890 11.404062 21 C 5.789275 4.341405 3.766942 2.407524 9.951614 22 C 7.091378 5.398178 5.049642 1.301142 8.877149 23 C 9.195592 7.255106 7.183477 2.306171 7.770788 24 C 9.307862 7.569485 7.258465 1.376669 6.866862 25 C 10.636318 8.983054 8.586948 2.458409 5.391224 26 C 11.812569 10.040199 9.744170 3.736382 4.832167 27 C 13.047319 11.342772 10.980891 4.875603 3.509407 28 C 13.224810 11.694978 11.193747 5.074081 2.595322 29 C 12.192999 10.809212 10.209115 4.227290 3.511381 30 C 10.865993 9.435922 8.869648 2.843753 4.834318 31 C 14.584239 13.101577 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574500 16.177886 33 H 2.148646 3.228254 2.129892 7.348114 14.530752 34 H 5.852556 4.211124 4.460623 4.124703 11.207357 35 H 7.527413 6.992452 6.631721 5.388823 10.715944 36 H 6.043895 4.889512 4.045173 2.564762 9.716896 37 H 10.054821 8.032605 8.076625 3.348709 7.733639 38 H 11.852759 9.950853 9.786012 4.090288 5.633830 39 H 13.956588 12.179330 11.879765 5.838746 3.489605 40 H 12.511707 11.286178 10.589265 4.860620 3.493034 41 H 10.090119 8.811864 8.149830 2.474771 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152926 43 H 4.154912 2.790452 2.084615 5.115227 12.454158 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060492 3.615598 1.517734 0.000000 15 C 4.680074 4.131122 2.687287 1.565049 0.000000 16 C 5.075387 5.052002 3.896609 2.591104 1.482717 17 C 5.831798 5.769933 4.997887 3.828724 2.454722 18 C 6.420064 5.923779 5.313463 4.369764 2.813792 19 C 5.880938 5.002135 4.510771 3.882128 2.425416 20 C 4.915460 3.924086 3.181872 2.683270 1.472571 21 C 5.488503 4.801292 2.599132 1.471723 1.581687 22 C 6.617465 6.182499 3.884518 2.622742 2.681128 23 C 8.507602 8.410280 6.087727 4.796095 4.887176 24 C 8.803023 8.386422 6.042512 4.837522 4.723845 25 C 10.203477 9.658059 7.322809 6.191119 5.953955 26 C 11.288788 10.873967 8.488804 7.335698 7.193060 27 C 12.581047 12.067127 9.696152 8.585982 8.361280 28 C 12.892429 12.178957 9.888089 8.853127 8.484801 29 C 11.961966 11.113200 8.913066 7.937717 7.470598 30 C 10.597485 9.809872 7.586695 6.568782 6.139912 31 C 14.289500 13.516052 11.248600 10.248157 9.840696 32 H 1.080144 3.134436 4.462588 4.877953 5.452572 33 H 3.148550 1.079562 2.878651 4.062496 4.430562 34 H 5.123563 5.452551 4.160393 2.760435 2.221623 35 H 7.487781 6.976928 6.342146 5.359617 3.797979 36 H 5.964511 4.904570 2.758847 2.181698 2.211475 37 H 9.279815 9.333727 7.032225 5.737959 5.863566 38 H 11.218086 10.984315 8.576776 7.390343 7.387653 39 H 13.432848 13.002704 10.603229 9.479046 9.310653 40 H 12.389232 11.395557 9.305764 8.417705 7.852783 41 H 9.921507 9.004411 6.888215 5.944427 5.410470 42 H 4.144098 2.666176 1.086697 2.175199 2.895942 43 H 3.901876 3.177167 1.093293 2.121453 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038877 3.620611 2.644911 22 C 3.104061 4.127112 4.621823 4.560538 3.864021 23 C 4.749561 5.578040 6.285476 6.595039 6.128451 24 C 4.827621 5.531202 5.927179 6.117638 5.736732 25 C 6.067539 6.585336 6.785157 7.002185 6.782382 26 C 7.181475 7.699341 8.009351 8.322457 8.108986 27 C 8.371917 8.778167 8.951721 9.268431 9.156050 28 C 8.607268 8.896232 8.841062 9.080267 9.073083 29 C 7.711382 7.960717 7.756690 7.893833 7.915848 30 C 6.402096 6.755984 6.652859 6.765510 6.684005 31 C 9.965105 10.178154 10.037190 10.281035 10.346876 32 H 5.610193 6.297445 7.014694 6.626601 5.763062 33 H 5.521722 6.145541 6.050672 4.955824 3.930069 34 H 1.082012 2.111381 3.399327 3.844318 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480046 4.378069 4.351443 3.677942 2.713040 37 H 5.576292 6.349205 7.144615 7.560284 7.137611 38 H 7.277483 7.885990 8.378699 8.743482 8.450264 39 H 9.256151 9.672125 9.917095 10.284029 10.163953 40 H 8.173653 8.321123 7.930483 7.993032 8.107835 41 H 5.810659 6.126926 5.869560 5.857319 5.793970 42 H 4.299664 5.241500 5.259022 4.250286 2.948868 43 H 4.684333 5.885547 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707285 4.231642 32 H 6.315471 7.332215 9.050940 9.467974 10.897938 33 H 5.015764 6.466241 8.799935 8.613842 9.790041 34 H 2.970565 3.095084 4.331098 4.712680 6.045188 35 H 4.853020 5.237649 6.648668 6.199356 6.863564 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741017 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404501 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759202 4.155283 6.490845 6.216835 7.364732 43 H 3.071439 4.103668 6.084771 6.131397 7.412077 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455464 3.722321 32 H 11.924720 13.243891 13.624955 12.745102 11.370406 33 H 11.060652 12.184831 12.180482 11.044728 9.796940 34 H 7.015327 8.278849 8.687512 7.934703 6.606600 35 H 8.041294 8.861573 8.658090 7.583710 6.612718 36 H 6.244974 7.312057 7.310669 6.236738 4.949920 37 H 2.926048 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727365 9.769086 8.696830 7.431339 43 H 8.483110 9.704582 9.981003 9.093769 7.780784 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076710 5.522950 6.069699 0.000000 35 H 9.764708 8.052897 7.048900 4.189955 0.000000 36 H 8.628134 6.888602 4.887032 3.979837 5.095575 37 H 6.626176 9.743989 9.777934 5.031111 7.448071 38 H 4.584320 11.783611 11.265971 6.951126 8.482806 39 H 2.673876 14.058045 13.157529 9.082800 9.814588 40 H 2.675495 13.214876 11.232000 8.519227 7.681303 41 H 4.599063 10.739669 8.923929 6.167816 5.861523 42 H 11.075959 5.193386 2.573586 4.777064 6.232670 43 H 11.342343 4.808172 3.534771 4.762612 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283912 0.000000 39 H 8.303458 4.712076 2.456257 0.000000 40 H 6.566192 6.320938 4.954723 4.299458 0.000000 41 H 4.166719 4.772106 4.293533 4.954555 2.478841 42 H 2.497740 7.499048 8.825651 10.684824 8.972542 43 H 3.210392 6.966713 8.492548 10.558860 9.547291 41 42 43 41 H 0.000000 42 H 6.632697 0.000000 43 H 7.177274 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916363952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575411896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000013 0.000014 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3201. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1908 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3201. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2668 608. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001190 -0.000000362 0.000000064 2 9 -0.000000153 -0.000001732 0.000000069 3 9 -0.000000961 0.000000843 -0.000000256 4 8 0.000001064 0.000000547 -0.000000034 5 1 0.000001101 0.000000474 0.000000100 6 7 0.000000122 0.000001333 -0.000000009 7 7 0.000000759 0.000000877 -0.000000111 8 7 0.000000230 0.000001361 0.000000247 9 7 0.000000032 -0.000000062 0.000000026 10 7 -0.000000797 -0.000001160 -0.000000138 11 6 0.000000672 0.000001135 0.000000071 12 6 -0.000000347 0.000001659 -0.000000339 13 6 0.000000136 0.000001375 0.000000023 14 6 0.000000079 0.000000368 0.000000040 15 6 0.000000085 0.000000067 0.000000180 16 6 -0.000000186 -0.000000589 -0.000000076 17 6 -0.000000515 -0.000001248 -0.000000045 18 6 -0.000000994 -0.000000692 0.000000037 19 6 -0.000001807 -0.000000458 -0.000000045 20 6 -0.000001047 0.000000238 -0.000000062 21 6 0.000000066 0.000000515 -0.000000196 22 6 0.000000332 0.000000200 0.000000156 23 6 0.000001111 -0.000000505 0.000000055 24 6 0.000000496 -0.000000255 0.000000021 25 6 0.000000164 -0.000000528 0.000000014 26 6 0.000000636 -0.000000745 -0.000000104 27 6 0.000000216 -0.000001160 -0.000000063 28 6 -0.000000276 -0.000000882 -0.000000175 29 6 -0.000000543 -0.000000438 -0.000000230 30 6 -0.000000483 -0.000000550 -0.000000080 31 6 -0.000000831 -0.000000737 0.000000558 32 1 0.000001005 0.000000865 0.000000075 33 1 -0.000000696 0.000001903 -0.000000006 34 1 0.000000537 -0.000000811 0.000000017 35 1 -0.000001452 -0.000001501 -0.000000064 36 1 -0.000000377 0.000000796 0.000000022 37 1 0.000001473 -0.000000805 0.000000134 38 1 0.000001082 -0.000000812 0.000000044 39 1 0.000000559 -0.000001101 0.000000097 40 1 -0.000001235 -0.000000478 0.000000016 41 1 -0.000000744 -0.000000258 0.000000003 42 1 -0.000000324 0.000001619 -0.000000030 43 1 0.000000618 0.000001698 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000597 RMS 0.000000144 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 70 71 134 DE= 5.50D-11 DEPred=-1.61D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00272 0.00324 0.00505 0.00990 0.01275 Eigenvalues --- 0.01380 0.01449 0.01620 0.01766 0.01823 Eigenvalues --- 0.01896 0.01946 0.01970 0.02055 0.02103 Eigenvalues --- 0.02135 0.02157 0.02165 0.02200 0.02208 Eigenvalues --- 0.02216 0.02228 0.02276 0.02350 0.02378 Eigenvalues --- 0.02474 0.02528 0.02600 0.02672 0.03118 Eigenvalues --- 0.03674 0.03854 0.05093 0.05337 0.05724 Eigenvalues --- 0.05789 0.06219 0.06484 0.07000 0.07068 Eigenvalues --- 0.08120 0.08537 0.09276 0.10489 0.12092 Eigenvalues --- 0.13352 0.15155 0.15844 0.15863 0.15985 Eigenvalues --- 0.16000 0.16008 0.16022 0.16070 0.16262 Eigenvalues --- 0.16631 0.17519 0.19086 0.20987 0.21298 Eigenvalues --- 0.22024 0.22553 0.22911 0.23324 0.23872 Eigenvalues --- 0.23946 0.24489 0.24877 0.24947 0.25008 Eigenvalues --- 0.25230 0.25735 0.25972 0.26928 0.28229 Eigenvalues --- 0.29909 0.30103 0.31019 0.31406 0.32969 Eigenvalues --- 0.33360 0.33918 0.34334 0.34917 0.34996 Eigenvalues --- 0.35208 0.35316 0.35346 0.35411 0.35424 Eigenvalues --- 0.35479 0.35624 0.35713 0.35832 0.36009 Eigenvalues --- 0.36076 0.36674 0.37153 0.40521 0.42098 Eigenvalues --- 0.42555 0.43380 0.44413 0.45878 0.46584 Eigenvalues --- 0.46746 0.47707 0.48260 0.49314 0.50220 Eigenvalues --- 0.51046 0.51661 0.52564 0.52755 0.54154 Eigenvalues --- 0.55143 0.56597 0.58130 0.58458 0.61539 Eigenvalues --- 0.64251 0.68398 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.24435207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72438982D-03 Quartic linear search produced a step of -0.87207. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 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2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 0.00000 2.10048 A66 2.09310 -0.00000 -0.00000 0.00000 -0.00000 2.09310 A67 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 0.00000 2.09524 A70 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A73 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 -0.00000 -0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A77 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 D1 0.00873 0.00000 0.00000 -0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 -0.00000 -0.00000 0.00000 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0.00000 -0.03781 D40 -2.58597 0.00000 0.00000 0.00000 0.00000 -2.58597 D41 2.45197 0.00000 0.00001 0.00000 0.00001 2.45198 D42 -0.09619 0.00000 0.00000 0.00000 0.00001 -0.09618 D43 0.07608 -0.00000 -0.00000 -0.00000 -0.00000 0.07608 D44 2.66664 -0.00000 -0.00000 -0.00000 -0.00000 2.66663 D45 -2.38879 -0.00000 -0.00000 0.00000 -0.00000 -2.38879 D46 0.20177 -0.00000 -0.00000 -0.00000 -0.00000 0.20177 D47 -2.91248 -0.00000 -0.00001 -0.00001 -0.00001 -2.91249 D48 0.24615 -0.00000 -0.00001 -0.00000 -0.00001 0.24614 D49 -0.29181 -0.00000 -0.00001 -0.00000 -0.00001 -0.29182 D50 2.86682 -0.00000 -0.00001 -0.00000 -0.00001 2.86682 D51 2.25873 -0.00000 -0.00001 -0.00001 -0.00001 2.25872 D52 -0.86582 -0.00000 -0.00001 -0.00001 -0.00001 -0.86583 D53 0.08922 0.00000 0.00001 0.00001 0.00002 0.08924 D54 3.10436 0.00000 0.00001 0.00001 0.00001 3.10437 D55 -2.48433 0.00000 0.00001 0.00001 0.00001 -2.48432 D56 0.53081 0.00000 0.00001 0.00000 0.00001 0.53082 D57 1.25486 0.00000 0.00001 0.00001 0.00002 1.25488 D58 -2.01319 0.00000 0.00001 0.00001 0.00002 -2.01317 D59 -0.21482 -0.00000 0.00000 0.00000 0.00001 -0.21482 D60 -2.55933 -0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 -0.00000 -0.00000 0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 -0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82827 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 -0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 0.00000 0.00000 -0.26877 D72 2.66662 -0.00000 -0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 -0.00001 -0.00000 -0.00001 2.75175 D74 -0.25906 -0.00000 -0.00000 -0.00000 -0.00001 -0.25907 D75 -0.08223 -0.00000 -0.00000 0.00000 0.00000 -0.08223 D76 3.04459 -0.00000 -0.00000 0.00000 0.00000 3.04459 D77 1.24681 -0.00000 -0.00000 0.00000 0.00000 1.24681 D78 -1.90955 -0.00000 -0.00000 0.00000 -0.00000 -1.90955 D79 -2.69606 -0.00000 -0.00000 0.00000 0.00000 -2.69605 D80 0.43077 -0.00000 -0.00000 0.00000 0.00000 0.43077 D81 0.00909 0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 0.00000 -0.00000 -0.00000 -0.00000 -3.12018 D84 0.01050 -0.00000 -0.00000 0.00000 -0.00000 0.01050 D85 -2.95240 -0.00000 -0.00002 -0.00000 -0.00003 -2.95243 D86 0.18991 -0.00000 -0.00002 -0.00000 -0.00003 0.18988 D87 0.20055 -0.00000 -0.00003 -0.00000 -0.00003 0.20052 D88 -2.94032 -0.00000 -0.00003 -0.00000 -0.00003 -2.94035 D89 -3.13182 0.00000 -0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 -0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 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D112 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.879613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678191 5.265778 7.283568 2 9 0 -1.111020 8.030006 3.892798 3 9 0 3.897582 9.709771 3.962290 4 8 0 3.114820 5.645535 4.846763 5 1 0 3.305226 5.419892 3.914583 6 7 0 5.271692 7.433081 0.934573 7 7 0 4.407522 6.016290 2.458071 8 7 0 4.979575 7.079153 3.073173 9 7 0 2.051281 7.512393 8.467067 10 7 0 -0.486791 9.388466 15.400575 11 6 0 4.606365 6.279132 1.178535 12 6 0 5.483539 7.910202 2.148490 13 6 0 4.950066 7.183757 4.521710 14 6 0 3.545547 6.938747 5.042107 15 6 0 2.435118 8.036278 4.933710 16 6 0 1.072689 7.564832 4.587333 17 6 0 0.123243 8.443640 4.216108 18 6 0 0.363702 9.863862 4.398363 19 6 0 1.651383 10.255468 4.347550 20 6 0 2.672409 9.404199 4.442842 21 6 0 3.087081 7.561461 6.294308 22 6 0 2.307761 6.889517 7.353867 23 6 0 1.028151 5.482496 8.855842 24 6 0 1.325797 6.727925 9.335111 25 6 0 0.937908 7.282066 10.646775 26 6 0 0.400843 6.469997 11.652978 27 6 0 0.030690 7.006960 12.875385 28 6 0 0.199834 8.375820 13.111734 29 6 0 0.742307 9.196082 12.116964 30 6 0 1.107104 8.648733 10.896918 31 6 0 -0.179936 8.936382 14.377789 32 1 0 4.258734 5.613536 0.402104 33 1 0 5.981537 8.834234 2.400714 34 1 0 0.846884 6.508619 4.651959 35 1 0 -0.458165 10.489145 4.741382 36 1 0 3.722796 8.338675 6.706016 37 1 0 0.461516 4.693806 9.328499 38 1 0 0.278780 5.404580 11.491279 39 1 0 -0.383075 6.371478 13.650040 40 1 0 0.873982 10.256036 12.302687 41 1 0 1.528096 9.277140 10.121277 42 1 0 5.324958 8.165705 4.797653 43 1 0 5.599277 6.415120 4.949512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975422 5.283231 0.000000 4 O 2.854144 4.945045 4.232378 0.000000 5 H 3.744470 5.129951 4.330846 0.977819 0.000000 6 N 7.610532 7.060200 4.029710 4.811720 4.098826 7 N 5.594456 6.047131 4.020512 2.741238 1.921503 8 N 5.649327 6.218621 2.980166 2.945877 2.502911 9 N 2.566544 5.584981 5.341378 4.209855 5.164887 10 N 9.357858 11.604482 12.253992 11.762826 12.730160 11 C 6.846351 6.566679 4.474477 4.010244 3.149162 12 C 6.916840 6.822402 3.007254 4.245023 3.750437 13 C 4.691659 6.152108 2.793103 2.416591 2.487031 14 C 3.363033 4.918879 2.994746 1.376983 1.906826 15 C 3.710855 3.695758 2.425497 2.487007 2.939589 16 C 3.594714 2.338236 3.601592 2.814481 3.168214 17 C 4.682519 1.341278 3.989129 4.144472 4.399885 18 C 5.585219 2.406954 3.564017 5.056085 5.351213 19 C 5.789468 3.576360 2.343421 4.862340 5.128884 20 C 5.117101 4.062670 1.351057 3.806105 4.068688 21 C 2.869454 4.859098 3.272683 2.401443 3.208893 22 C 1.742937 4.996777 4.688727 2.912800 3.870841 23 C 1.715099 5.974753 7.074627 4.522553 5.441051 24 C 2.543793 6.103463 6.661283 4.951509 5.917027 25 C 3.990563 7.097444 7.702971 6.407598 7.375249 26 C 4.708875 8.058520 9.048205 7.373599 8.331922 27 C 6.083945 9.112464 10.084707 8.707704 9.671471 28 C 6.769447 9.318085 9.958167 9.179398 10.147342 29 C 6.299594 8.510667 8.758901 8.431549 9.386544 30 C 4.982652 7.372964 7.549943 7.046595 8.000635 31 C 8.200850 10.565201 11.211909 10.607806 11.575437 32 H 7.357628 6.845330 5.439164 4.589614 3.644748 33 H 7.422596 7.292288 2.747353 4.936499 4.594798 34 H 3.026730 2.593132 4.475464 2.434419 2.787919 35 H 6.189531 2.682103 4.492988 6.019791 6.367420 36 H 3.735863 5.601361 3.072212 3.328582 4.060266 37 H 2.447283 6.568863 8.109418 5.294504 6.158277 38 H 4.436490 8.158512 9.397663 7.228469 8.158795 39 H 6.782577 9.923930 11.104987 9.500524 10.454100 40 H 7.123271 8.923098 8.888352 9.048142 9.982962 41 H 4.915908 6.878533 6.613226 6.597480 7.520612 42 H 5.280934 6.500692 2.262604 3.352369 3.521168 43 H 4.705711 6.982305 3.837329 2.602949 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625574 6.152780 0.000000 10 N 15.692319 14.241990 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201601 14.609854 13 C 3.610147 2.432271 1.452609 4.906811 12.360010 14 C 4.482831 2.875964 2.439846 3.780510 11.382387 15 C 4.939948 3.754932 3.294229 3.592548 10.950855 16 C 5.567013 4.248864 4.218094 4.001591 11.076273 17 C 6.188395 5.228553 5.172242 4.759748 11.240869 18 C 6.480348 5.909402 5.551308 4.993164 11.045270 19 C 5.720220 5.397876 4.773874 4.965360 11.291273 20 C 4.790567 4.292769 3.550331 4.489890 11.404065 21 C 5.789280 4.341409 3.766944 2.407524 9.951613 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195593 7.255106 7.183476 2.306171 7.770790 24 C 9.307866 7.569487 7.258465 1.376669 6.866863 25 C 10.636322 8.983055 8.586949 2.458409 5.391225 26 C 11.812574 10.040201 9.744173 3.736384 4.832167 27 C 13.047324 11.342774 10.980894 4.875604 3.509407 28 C 13.224816 11.694980 11.193747 5.074080 2.595322 29 C 12.193005 10.809213 10.209112 4.227288 3.511381 30 C 10.865998 9.435924 8.869645 2.843750 4.834318 31 C 14.584245 13.101579 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177894 33 H 2.148646 3.228253 2.129892 7.348116 14.530754 34 H 5.852565 4.211137 4.460628 4.124704 11.207361 35 H 7.527455 6.992485 6.631740 5.388794 10.715908 36 H 6.043901 4.889515 4.045174 2.564762 9.716895 37 H 10.054821 8.032603 8.076623 3.348709 7.733642 38 H 11.852764 9.950856 9.786019 4.090293 5.633830 39 H 13.956593 12.179333 11.879770 5.838748 3.489605 40 H 12.511713 11.286178 10.589259 4.860616 3.493034 41 H 10.090124 8.811865 8.149823 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152922 43 H 4.154912 2.790452 2.084614 5.115220 12.454145 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615599 1.517734 0.000000 15 C 4.680087 4.131127 2.687285 1.565048 0.000000 16 C 5.075411 5.052012 3.896611 2.591105 1.482718 17 C 5.831838 5.769954 4.997892 3.828725 2.454723 18 C 6.420107 5.923804 5.313466 4.369764 2.813792 19 C 5.880971 5.002155 4.510771 3.882126 2.425414 20 C 4.915479 3.924096 3.181872 2.683271 1.472572 21 C 5.488509 4.801295 2.599130 1.471724 1.581687 22 C 6.617468 6.182501 3.884516 2.622742 2.681128 23 C 8.507602 8.410280 6.087726 4.796095 4.887175 24 C 8.803027 8.386424 6.042511 4.837522 4.723845 25 C 10.203481 9.658062 7.322806 6.191119 5.953956 26 C 11.288791 10.873972 8.488808 7.335701 7.193058 27 C 12.581051 12.067132 9.696154 8.585984 8.361279 28 C 12.892434 12.178959 9.888085 8.853127 8.484802 29 C 11.961972 11.113201 8.913056 7.937715 7.470602 30 C 10.597491 9.809872 7.586685 6.568780 6.139917 31 C 14.289505 13.516055 11.248595 10.248157 9.840698 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878651 4.062496 4.430563 34 H 5.123577 5.452555 4.160394 2.760436 2.221624 35 H 7.487827 6.976953 6.342146 5.359614 3.797978 36 H 5.964517 4.904574 2.758844 2.181698 2.211476 37 H 9.279815 9.333726 7.032223 5.737959 5.863566 38 H 11.218089 10.984323 8.576787 7.390349 7.387648 39 H 13.432851 13.002710 10.603235 9.479049 9.310649 40 H 12.389238 11.395555 9.305749 8.417701 7.852790 41 H 9.921514 9.004409 6.888199 5.944422 5.410479 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901876 3.177167 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038867 3.620603 2.644912 22 C 3.104057 4.127100 4.621808 4.560527 3.864022 23 C 4.749556 5.578025 6.285458 6.595027 6.128451 24 C 4.827616 5.531184 5.927158 6.117624 5.736732 25 C 6.067533 6.585317 6.785133 7.002171 6.782383 26 C 7.181461 7.699309 8.009316 8.322435 8.108983 27 C 8.371905 8.778137 8.951686 9.268410 9.156048 28 C 8.607264 8.896214 8.841038 9.080253 9.073085 29 C 7.711386 7.960711 7.756679 7.893827 7.915854 30 C 6.402101 6.755980 6.652849 6.765505 6.684011 31 C 9.965101 10.178137 10.037166 10.281022 10.346878 32 H 5.610221 6.297493 7.014745 6.626641 5.763083 33 H 5.521727 6.145554 6.050687 4.955836 3.930073 34 H 1.082012 2.111381 3.399329 3.844316 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378063 4.351433 3.677935 2.713044 37 H 5.576288 6.349191 7.144599 7.560273 7.137612 38 H 7.277462 7.885949 8.378655 8.743456 8.450259 39 H 9.256133 9.672088 9.917053 10.284003 10.163950 40 H 8.173663 8.321127 7.930481 7.993032 8.107844 41 H 5.810674 6.126936 5.869565 5.857324 5.793981 42 H 4.299660 5.241497 5.259015 4.250278 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315477 7.332219 9.050941 9.467978 10.897943 33 H 5.015765 6.466241 8.799935 8.613844 9.790042 34 H 2.970566 3.095085 4.331099 4.712681 6.045190 35 H 4.853007 5.237628 6.648643 6.199325 6.863529 36 H 1.085218 2.126522 4.476675 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288656 4.841485 2.741013 2.737983 2.161618 39 H 8.219783 6.866641 5.076040 4.654666 3.404962 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490844 6.216834 7.364730 43 H 3.071433 4.103663 6.084767 6.131391 7.412069 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624962 12.745111 11.370414 33 H 11.060658 12.184836 12.180483 11.044726 9.796937 34 H 7.015319 8.278843 8.687514 7.934714 6.606611 35 H 8.041244 8.861523 8.658054 7.583689 6.612700 36 H 6.244979 7.312060 7.310668 6.236731 4.949913 37 H 2.926044 4.256371 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727370 9.769083 8.696820 7.431328 43 H 8.483112 9.704581 9.980992 9.093749 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076713 5.522967 6.069699 0.000000 35 H 9.764672 8.052953 7.048916 4.189957 0.000000 36 H 8.628132 6.888608 4.887035 3.979839 5.095560 37 H 6.626178 9.743988 9.777934 5.031112 7.448048 38 H 4.584320 11.783612 11.265981 6.951111 8.482747 39 H 2.673876 14.058047 13.157537 9.082790 9.814530 40 H 2.675496 13.214887 11.231995 8.519244 7.681295 41 H 4.599063 10.739679 8.923922 6.167836 5.861523 42 H 11.075956 5.193386 2.573586 4.777061 6.232660 43 H 11.342331 4.808171 3.534771 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585507 2.283902 0.000000 39 H 8.303464 4.712073 2.456256 0.000000 40 H 6.566182 6.320944 4.954723 4.299458 0.000000 41 H 4.166705 4.772111 4.293533 4.954555 2.478841 42 H 2.497737 7.499048 8.825664 10.684833 8.972526 43 H 3.210382 6.966709 8.492561 10.558865 9.547263 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241875 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913145855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572193966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000040 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000009 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001178 -0.000000183 0.000000020 2 9 -0.000000424 -0.000001817 -0.000000048 3 9 -0.000001150 0.000000844 0.000000031 4 8 0.000001025 0.000000420 0.000000076 5 1 0.000001084 0.000000491 0.000000046 6 7 -0.000000044 0.000001404 -0.000000012 7 7 0.000000815 0.000000998 0.000000007 8 7 0.000000197 0.000001358 0.000000055 9 7 0.000000179 -0.000000081 0.000000078 10 7 -0.000000841 -0.000001101 0.000000041 11 6 0.000000672 0.000001064 -0.000000033 12 6 -0.000000200 0.000001589 -0.000000045 13 6 0.000000170 0.000001352 -0.000000002 14 6 0.000000329 0.000000816 0.000000002 15 6 -0.000000542 0.000000074 -0.000000078 16 6 0.000000119 -0.000000612 0.000000083 17 6 -0.000000143 -0.000001188 0.000000039 18 6 -0.000001358 -0.000001109 -0.000000048 19 6 -0.000001364 -0.000000124 -0.000000172 20 6 -0.000000813 -0.000000115 -0.000000011 21 6 0.000000002 0.000000432 -0.000000040 22 6 0.000000398 0.000000066 -0.000000022 23 6 0.000001024 -0.000000505 0.000000053 24 6 0.000000467 -0.000000316 0.000000102 25 6 0.000000162 -0.000000528 0.000000014 26 6 0.000000730 -0.000000777 0.000000040 27 6 0.000000379 -0.000000903 0.000000058 28 6 -0.000000361 -0.000000764 0.000000083 29 6 -0.000000801 -0.000000591 -0.000000044 30 6 -0.000000631 -0.000000409 -0.000000053 31 6 -0.000000594 -0.000001037 -0.000000189 32 1 0.000000985 0.000000884 0.000000063 33 1 -0.000000701 0.000001849 -0.000000075 34 1 0.000000533 -0.000000623 0.000000086 35 1 -0.000001516 -0.000001381 -0.000000115 36 1 -0.000000407 0.000000774 -0.000000061 37 1 0.000001474 -0.000000799 0.000000103 38 1 0.000001207 -0.000000831 0.000000097 39 1 0.000000733 -0.000001122 0.000000077 40 1 -0.000001357 -0.000000509 -0.000000087 41 1 -0.000000880 -0.000000226 -0.000000051 42 1 -0.000000317 0.000001533 -0.000000035 43 1 0.000000582 0.000001700 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 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 0.000000374 RMS 0.000000071 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 71 135 DE= -2.55D-11 DEPred=-5.88D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00276 0.00333 0.00505 0.00990 0.01277 Eigenvalues --- 0.01384 0.01450 0.01621 0.01768 0.01823 Eigenvalues --- 0.01896 0.01945 0.01970 0.02055 0.02103 Eigenvalues --- 0.02135 0.02157 0.02165 0.02201 0.02208 Eigenvalues --- 0.02216 0.02228 0.02276 0.02350 0.02378 Eigenvalues --- 0.02474 0.02528 0.02600 0.02672 0.03119 Eigenvalues --- 0.03674 0.03858 0.05113 0.05335 0.05742 Eigenvalues --- 0.05789 0.06218 0.06477 0.06997 0.07062 Eigenvalues --- 0.08118 0.08537 0.09274 0.10487 0.12088 Eigenvalues --- 0.13352 0.15150 0.15843 0.15863 0.15984 Eigenvalues --- 0.16000 0.16008 0.16022 0.16070 0.16262 Eigenvalues --- 0.16631 0.17518 0.19075 0.20987 0.21297 Eigenvalues --- 0.22024 0.22553 0.22911 0.23321 0.23872 Eigenvalues --- 0.23946 0.24489 0.24875 0.24947 0.25007 Eigenvalues --- 0.25228 0.25731 0.25972 0.26926 0.28218 Eigenvalues --- 0.29904 0.30102 0.31016 0.31406 0.32973 Eigenvalues --- 0.33360 0.33916 0.34334 0.34917 0.34996 Eigenvalues --- 0.35207 0.35314 0.35346 0.35411 0.35423 Eigenvalues --- 0.35479 0.35624 0.35709 0.35831 0.36010 Eigenvalues --- 0.36076 0.36674 0.37152 0.40517 0.42081 Eigenvalues --- 0.42555 0.43372 0.44419 0.45879 0.46586 Eigenvalues --- 0.46749 0.47707 0.48260 0.49316 0.50220 Eigenvalues --- 0.51047 0.51657 0.52566 0.52755 0.54150 Eigenvalues --- 0.55139 0.56598 0.58131 0.58452 0.61540 Eigenvalues --- 0.64251 0.68376 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.18239778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76345218D-03 Quartic linear search produced a step of -0.29869. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 -0.00000 0.00000 0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 -0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 -0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 -0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 -0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 -0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 -0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 -0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 -0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 -0.00000 0.00000 -0.00000 2.03215 A27 2.16542 -0.00000 -0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 -0.00000 0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 0.00000 2.02418 A38 2.06754 0.00000 -0.00000 0.00000 0.00000 2.06754 A39 2.17354 -0.00000 -0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 -0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 -0.00000 0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 0.00000 0.00000 -0.00000 0.00000 2.19228 A45 2.03011 -0.00000 -0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 0.00000 -0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 -0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 -0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 -0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 0.00000 -0.00000 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0.00000 0.00000 3.13374 D94 -0.00704 0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.349049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265796 7.283556 2 9 0 -1.111013 8.030002 3.892743 3 9 0 3.897588 9.709775 3.962303 4 8 0 3.114815 5.645540 4.846769 5 1 0 3.305230 5.419892 3.914591 6 7 0 5.271700 7.433075 0.934585 7 7 0 4.407539 6.016281 2.458085 8 7 0 4.979580 7.079151 3.073186 9 7 0 2.051273 7.512398 8.467070 10 7 0 -0.486750 9.388445 15.400603 11 6 0 4.606383 6.279121 1.178548 12 6 0 5.483538 7.910202 2.148502 13 6 0 4.950063 7.183759 4.521723 14 6 0 3.545540 6.938753 5.042111 15 6 0 2.435111 8.036282 4.933701 16 6 0 1.072687 7.564833 4.587310 17 6 0 0.123245 8.443639 4.216068 18 6 0 0.363699 9.863862 4.398319 19 6 0 1.651380 10.255470 4.347522 20 6 0 2.672406 9.404202 4.442834 21 6 0 3.087063 7.561470 6.294306 22 6 0 2.307741 6.889527 7.353864 23 6 0 1.028117 5.482511 8.855833 24 6 0 1.325782 6.727933 9.335110 25 6 0 0.937905 7.282068 10.646780 26 6 0 0.400859 6.469992 11.652987 27 6 0 0.030716 7.006949 12.875400 28 6 0 0.199855 8.375810 13.111751 29 6 0 0.742310 9.196079 12.116976 30 6 0 1.107096 8.648736 10.896925 31 6 0 -0.179903 8.936365 14.377812 32 1 0 4.258762 5.613518 0.402119 33 1 0 5.981528 8.834240 2.400724 34 1 0 0.846881 6.508621 4.651939 35 1 0 -0.458173 10.489145 4.741322 36 1 0 3.722774 8.338686 6.706016 37 1 0 0.461473 4.693825 9.328486 38 1 0 0.278803 5.404574 11.491287 39 1 0 -0.383034 6.371462 13.650059 40 1 0 0.873980 10.256033 12.302701 41 1 0 1.528075 9.277148 10.121280 42 1 0 5.324956 8.165707 4.797665 43 1 0 5.599269 6.415123 4.949530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975414 5.283234 0.000000 4 O 2.854144 4.945042 4.232378 0.000000 5 H 3.744470 5.129947 4.330850 0.977819 0.000000 6 N 7.610527 7.060173 4.029718 4.811716 4.098822 7 N 5.594458 6.047126 4.020526 2.741240 1.921504 8 N 5.649328 6.218610 2.980172 2.945876 2.502909 9 N 2.566543 5.585019 5.341373 4.209853 5.164886 10 N 9.357856 11.604564 12.253994 11.762823 12.730160 11 C 6.846349 6.566663 4.474491 4.010242 3.149160 12 C 6.916838 6.822378 3.007254 4.245020 3.750433 13 C 4.691665 6.152104 2.793101 2.416591 2.487029 14 C 3.363035 4.918878 2.994744 1.376983 1.906826 15 C 3.710848 3.695758 2.425497 2.487007 2.939590 16 C 3.594704 2.338237 3.601594 2.814479 3.168213 17 C 4.682510 1.341278 3.989131 4.144470 4.399882 18 C 5.585211 2.406953 3.564018 5.056084 5.351211 19 C 5.789461 3.576360 2.343421 4.862339 5.128885 20 C 5.117094 4.062670 1.351057 3.806105 4.068690 21 C 2.869454 4.859102 3.272675 2.401442 3.208893 22 C 1.742937 4.996791 4.688721 2.912799 3.870840 23 C 1.715099 5.974768 7.074621 4.522552 5.441051 24 C 2.543793 6.103500 6.661278 4.951507 5.917027 25 C 3.990562 7.097498 7.702968 6.407596 7.375248 26 C 4.708874 8.058584 9.048201 7.373594 8.331918 27 C 6.083944 9.112536 10.084704 8.707699 9.671467 28 C 6.769446 9.318158 9.958167 9.179395 10.147342 29 C 6.299593 8.510732 8.758901 8.431549 9.386547 30 C 4.982652 7.373018 7.549942 7.046595 8.000637 31 C 8.200848 10.565279 11.211909 10.607803 11.575436 32 H 7.357625 6.845315 5.439180 4.589614 3.644747 33 H 7.422593 7.292260 2.747344 4.936496 4.594794 34 H 3.026719 2.593131 4.475466 2.434417 2.787918 35 H 6.189524 2.682103 4.492988 6.019790 6.367418 36 H 3.735866 5.601365 3.072198 3.328581 4.060265 37 H 2.447283 6.568873 8.109412 5.294504 6.158278 38 H 4.436489 8.158574 9.397657 7.228461 8.158787 39 H 6.782576 9.924007 11.104984 9.500517 10.454095 40 H 7.123270 8.923161 8.888354 9.048144 9.982966 41 H 4.915907 6.878578 6.613226 6.597484 7.520617 42 H 5.280940 6.500692 2.262599 3.352369 3.521166 43 H 4.705720 6.982301 3.837326 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625576 6.152777 0.000000 10 N 15.692319 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423188 12 C 1.321408 2.200126 1.341515 7.201597 14.609850 13 C 3.610147 2.432270 1.452609 4.906806 12.360000 14 C 4.482828 2.875967 2.439846 3.780509 11.382386 15 C 4.939942 3.754937 3.294228 3.592559 10.950874 16 C 5.566998 4.248865 4.218089 4.001614 11.076312 17 C 6.188373 5.228552 5.172233 4.759782 11.240933 18 C 6.480328 5.909402 5.551301 4.993197 11.045340 19 C 5.720206 5.397880 4.773871 4.965383 11.291321 20 C 4.790561 4.292776 3.550331 4.489900 11.404087 21 C 5.789277 4.341412 3.766944 2.407524 9.951614 22 C 7.091377 5.398181 5.049642 1.301142 8.877149 23 C 9.195589 7.255107 7.183476 2.306171 7.770788 24 C 9.307863 7.569488 7.258463 1.376669 6.866862 25 C 10.636320 8.983056 8.586946 2.458409 5.391224 26 C 11.812568 10.040198 9.744165 3.736382 4.832167 27 C 13.047319 11.342771 10.980886 4.875603 3.509407 28 C 13.224815 11.694981 11.193743 5.074081 2.595322 29 C 12.193007 10.809218 10.209113 4.227290 3.511381 30 C 10.866000 9.435929 8.869646 2.843753 4.834318 31 C 14.584245 13.101580 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130856 8.574508 16.177901 33 H 2.148646 3.228254 2.129892 7.348110 14.530747 34 H 5.852551 4.211138 4.460624 4.124724 11.207396 35 H 7.527433 6.992485 6.631734 5.388835 10.715998 36 H 6.043899 4.889518 4.045175 2.564757 9.716889 37 H 10.054817 8.032605 8.076624 3.348710 7.733639 38 H 11.852754 9.950848 9.786007 4.090289 5.633830 39 H 13.956586 12.179328 11.879760 5.838746 3.489605 40 H 12.511718 11.286187 10.589263 4.860619 3.493034 41 H 10.090129 8.811874 8.149829 2.474771 5.651827 42 H 3.932299 3.306860 2.067297 4.960679 12.152913 43 H 4.154914 2.790447 2.084614 5.115210 12.454124 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680087 4.131119 2.687286 1.565048 0.000000 16 C 5.075404 5.051998 3.896610 2.591105 1.482717 17 C 5.831826 5.769934 4.997889 3.828725 2.454722 18 C 6.420098 5.923784 5.313465 4.369765 2.813793 19 C 5.880968 5.002140 4.510771 3.882127 2.425414 20 C 4.915482 3.924087 3.181873 2.683270 1.472572 21 C 5.488509 4.801292 2.599132 1.471724 1.581687 22 C 6.617467 6.182497 3.884516 2.622741 2.681130 23 C 8.507601 8.410277 6.087727 4.796096 4.887176 24 C 8.803026 8.386420 6.042507 4.837521 4.723853 25 C 10.203482 9.658057 7.322800 6.191118 5.953967 26 C 11.288788 10.873964 8.488796 7.335697 7.193069 27 C 12.581049 12.067124 9.696141 8.585980 8.361293 28 C 12.892437 12.178955 9.888076 8.853126 8.484818 29 C 11.961977 11.113200 8.913052 7.937716 7.470618 30 C 10.597496 9.809872 7.586683 6.568782 6.139931 31 C 14.289508 13.516050 11.248585 10.248156 9.840715 32 H 1.080144 3.134436 4.462588 4.877956 5.452589 33 H 3.148550 1.079562 2.878653 4.062491 4.430551 34 H 5.123570 5.452543 4.160393 2.760436 2.221623 35 H 7.487817 6.976934 6.342146 5.359616 3.797979 36 H 5.964517 4.904572 2.758846 2.181698 2.211475 37 H 9.279813 9.333724 7.032225 5.737960 5.863565 38 H 11.218082 10.984311 8.576771 7.390341 7.387657 39 H 13.432847 13.002700 10.603220 9.479044 9.310663 40 H 12.389247 11.395557 9.305748 8.417705 7.852807 41 H 9.921522 9.004412 6.888202 5.944428 5.410493 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901874 3.177171 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725791 4.038872 3.620606 2.644911 22 C 3.104065 4.127112 4.621820 4.560534 3.864023 23 C 4.749562 5.578037 6.285469 6.595033 6.128451 24 C 4.827635 5.531214 5.927188 6.117644 5.736739 25 C 6.067561 6.585360 6.785177 7.002200 6.782396 26 C 7.181492 7.699358 8.009366 8.322468 8.108997 27 C 8.371939 8.778193 8.951744 9.268448 9.156064 28 C 8.607300 8.896271 8.841099 9.080295 9.073104 29 C 7.711419 7.960764 7.756736 7.893867 7.915873 30 C 6.402129 6.756025 6.652897 6.765539 6.684027 31 C 9.965139 10.178198 10.037232 10.281067 10.346899 32 H 5.610217 6.297483 7.014738 6.626640 5.763089 33 H 5.521709 6.145529 6.050662 4.955814 3.930058 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351437 3.677937 2.713040 37 H 5.576291 6.349198 7.144605 7.560276 7.137610 38 H 7.277490 7.885995 8.378702 8.743485 8.450269 39 H 9.256169 9.672146 9.917114 10.284043 10.163966 40 H 8.173695 8.321179 7.930539 7.993074 8.107864 41 H 5.810699 6.126974 5.869607 5.857354 5.793996 42 H 4.299662 5.241498 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031937 2.508899 1.400122 27 C 7.277331 5.973775 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707285 4.231642 32 H 6.315478 7.332219 9.050940 9.467979 10.897946 33 H 5.015760 6.466236 8.799932 8.613838 9.790036 34 H 2.970568 3.095093 4.331105 4.712699 6.045214 35 H 4.853014 5.237644 6.648658 6.199363 6.863586 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741015 2.737981 2.161618 39 H 8.219781 6.866639 5.076040 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031201 2.675347 2.145878 42 H 2.759202 4.155282 6.490847 6.216831 7.364725 43 H 3.071435 4.103662 6.084768 6.131383 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243895 13.624967 12.745119 11.370422 33 H 11.060647 12.184826 12.180476 11.044722 9.796934 34 H 7.015347 8.278874 8.687546 7.934743 6.606636 35 H 8.041309 8.861598 8.658133 7.583762 6.612762 36 H 6.244972 7.312053 7.310662 6.236728 4.949911 37 H 2.926046 4.256371 5.285692 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609159 9.727358 9.769075 8.696816 7.431327 43 H 8.483091 9.704559 9.980973 9.093737 7.780756 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076747 5.522962 6.069684 0.000000 35 H 9.764757 8.052944 7.048891 4.189956 0.000000 36 H 8.628127 6.888609 4.887032 3.979840 5.095568 37 H 6.626175 9.743987 9.777931 5.031114 7.448057 38 H 4.584320 11.783606 11.265967 6.951137 8.482807 39 H 2.673876 14.058046 13.157525 9.082822 9.814609 40 H 2.675495 13.214899 11.231994 8.519272 7.681369 41 H 4.599063 10.739690 8.923923 6.167857 5.861575 42 H 11.075947 5.193387 2.573587 4.777062 6.232665 43 H 11.342310 4.808168 3.534779 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283908 0.000000 39 H 8.303455 4.712074 2.456257 0.000000 40 H 6.566181 6.320939 4.954723 4.299459 0.000000 41 H 4.166707 4.772107 4.293533 4.954556 2.478841 42 H 2.497741 7.499051 8.825649 10.684818 8.972525 43 H 3.210386 6.966712 8.492535 10.558838 9.547255 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177243 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905858128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564906411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000035 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001139 -0.000000406 0.000000083 2 9 -0.000000162 -0.000001799 0.000000079 3 9 -0.000001104 0.000000838 -0.000000140 4 8 0.000001110 0.000000474 -0.000000123 5 1 0.000001028 0.000000465 0.000000162 6 7 0.000000117 0.000001526 -0.000000228 7 7 0.000000611 0.000001111 0.000000069 8 7 0.000000267 0.000001249 -0.000000045 9 7 -0.000000080 0.000000065 -0.000000027 10 7 -0.000000844 -0.000001098 -0.000000043 11 6 0.000000711 0.000001097 0.000000242 12 6 -0.000000273 0.000001442 -0.000000039 13 6 0.000000175 0.000001368 -0.000000013 14 6 0.000000189 0.000000459 0.000000071 15 6 -0.000000004 0.000000210 0.000000089 16 6 -0.000000176 -0.000000576 -0.000000052 17 6 -0.000000594 -0.000001088 -0.000000092 18 6 -0.000001059 -0.000000948 -0.000000030 19 6 -0.000001493 -0.000000322 -0.000000096 20 6 -0.000001091 0.000000247 -0.000000036 21 6 0.000000155 0.000000429 -0.000000086 22 6 0.000000328 0.000000073 0.000000167 23 6 0.000001227 -0.000000481 -0.000000058 24 6 0.000000527 -0.000000328 0.000000009 25 6 0.000000200 -0.000000418 0.000000009 26 6 0.000000655 -0.000000766 -0.000000012 27 6 0.000000315 -0.000000737 0.000000146 28 6 -0.000000328 -0.000000921 -0.000000069 29 6 -0.000000826 -0.000000561 0.000000120 30 6 -0.000000516 -0.000000588 -0.000000100 31 6 -0.000000684 -0.000000964 0.000000056 32 1 0.000000940 0.000000871 0.000000016 33 1 -0.000000671 0.000001866 -0.000000030 34 1 0.000000511 -0.000000883 0.000000043 35 1 -0.000001472 -0.000001475 -0.000000049 36 1 -0.000000365 0.000000810 -0.000000004 37 1 0.000001515 -0.000000814 0.000000101 38 1 0.000001158 -0.000000854 0.000000061 39 1 0.000000668 -0.000001082 0.000000053 40 1 -0.000001315 -0.000000518 -0.000000053 41 1 -0.000000794 -0.000000233 -0.000000096 42 1 -0.000000342 0.000001582 -0.000000027 43 1 0.000000645 0.000001676 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000056 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 71 136 DE= -8.19D-12 DEPred=-3.35D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00272 0.00327 0.00506 0.00990 0.01277 Eigenvalues --- 0.01382 0.01450 0.01621 0.01767 0.01823 Eigenvalues --- 0.01896 0.01946 0.01970 0.02055 0.02103 Eigenvalues --- 0.02135 0.02157 0.02165 0.02201 0.02208 Eigenvalues --- 0.02216 0.02228 0.02276 0.02350 0.02378 Eigenvalues --- 0.02474 0.02528 0.02600 0.02672 0.03119 Eigenvalues --- 0.03675 0.03855 0.05110 0.05336 0.05734 Eigenvalues --- 0.05789 0.06218 0.06480 0.07000 0.07069 Eigenvalues --- 0.08119 0.08537 0.09276 0.10488 0.12090 Eigenvalues --- 0.13352 0.15157 0.15843 0.15863 0.15984 Eigenvalues --- 0.16000 0.16008 0.16022 0.16070 0.16262 Eigenvalues --- 0.16631 0.17518 0.19082 0.20987 0.21298 Eigenvalues --- 0.22024 0.22555 0.22911 0.23326 0.23873 Eigenvalues --- 0.23946 0.24489 0.24876 0.24947 0.25007 Eigenvalues --- 0.25229 0.25734 0.25972 0.26931 0.28226 Eigenvalues --- 0.29903 0.30104 0.31017 0.31405 0.32969 Eigenvalues --- 0.33359 0.33914 0.34335 0.34917 0.34996 Eigenvalues --- 0.35207 0.35317 0.35347 0.35411 0.35424 Eigenvalues --- 0.35480 0.35624 0.35711 0.35832 0.36010 Eigenvalues --- 0.36076 0.36674 0.37153 0.40520 0.42092 Eigenvalues --- 0.42556 0.43388 0.44418 0.45879 0.46587 Eigenvalues --- 0.46751 0.47707 0.48260 0.49316 0.50221 Eigenvalues --- 0.51049 0.51662 0.52565 0.52755 0.54150 Eigenvalues --- 0.55136 0.56597 0.58129 0.58454 0.61540 Eigenvalues --- 0.64251 0.68387 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.46409033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71622400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71315 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 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D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-1.524309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678199 5.265772 7.283572 2 9 0 -1.111019 8.030007 3.892809 3 9 0 3.897585 9.709771 3.962296 4 8 0 3.114820 5.645533 4.846760 5 1 0 3.305223 5.419892 3.914579 6 7 0 5.271688 7.433086 0.934569 7 7 0 4.407518 6.016293 2.458065 8 7 0 4.979572 7.079154 3.073169 9 7 0 2.051284 7.512390 8.467067 10 7 0 -0.486800 9.388473 15.400568 11 6 0 4.606361 6.279137 1.178530 12 6 0 5.483535 7.910206 2.148487 13 6 0 4.950067 7.183754 4.521707 14 6 0 3.545548 6.938744 5.042106 15 6 0 2.435121 8.036277 4.933714 16 6 0 1.072690 7.564832 4.587341 17 6 0 0.123244 8.443640 4.216116 18 6 0 0.363704 9.863862 4.398370 19 6 0 1.651386 10.255468 4.347555 20 6 0 2.672411 9.404199 4.442848 21 6 0 3.087087 7.561456 6.294309 22 6 0 2.307767 6.889512 7.353869 23 6 0 1.028156 5.482492 8.855844 24 6 0 1.325799 6.727923 9.335111 25 6 0 0.937907 7.282066 10.646773 26 6 0 0.400842 6.469998 11.652977 27 6 0 0.030686 7.006963 12.875383 28 6 0 0.199829 8.375823 13.111730 29 6 0 0.742303 9.196084 12.116959 30 6 0 1.107102 8.648734 10.896914 31 6 0 -0.179943 8.936387 14.377783 32 1 0 4.258730 5.613542 0.402098 33 1 0 5.981533 8.834237 2.400713 34 1 0 0.846885 6.508619 4.651969 35 1 0 -0.458161 10.489145 4.741389 36 1 0 3.722804 8.338668 6.706017 37 1 0 0.461521 4.693803 9.328502 38 1 0 0.278781 5.404580 11.491280 39 1 0 -0.383079 6.371482 13.650039 40 1 0 0.873977 10.256039 12.302681 41 1 0 1.528094 9.277140 10.121273 42 1 0 5.324961 8.165700 4.797652 43 1 0 5.599278 6.415115 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975422 5.283233 0.000000 4 O 2.854146 4.945044 4.232378 0.000000 5 H 3.744473 5.129949 4.330846 0.977818 0.000000 6 N 7.610535 7.060201 4.029712 4.811721 4.098828 7 N 5.594460 6.047130 4.020512 2.741239 1.921505 8 N 5.649328 6.218619 2.980165 2.945877 2.502911 9 N 2.566544 5.584973 5.341374 4.209857 5.164888 10 N 9.357858 11.604464 12.253985 11.762829 12.730162 11 C 6.846356 6.566681 4.474479 4.010245 3.149163 12 C 6.916842 6.822401 3.007253 4.245024 3.750438 13 C 4.691660 6.152107 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994747 1.376983 1.906826 15 C 3.710857 3.695758 2.425497 2.487008 2.939590 16 C 3.594716 2.338236 3.601593 2.814481 3.168214 17 C 4.682522 1.341278 3.989130 4.144471 4.399883 18 C 5.585223 2.406954 3.564017 5.056085 5.351211 19 C 5.789472 3.576360 2.343421 4.862340 5.128884 20 C 5.117103 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859098 3.272682 2.401443 3.208894 22 C 1.742937 4.996776 4.688726 2.912802 3.870843 23 C 1.715099 5.974748 7.074625 4.522555 5.441053 24 C 2.543793 6.103454 6.661279 4.951511 5.917029 25 C 3.990563 7.097432 7.702966 6.407601 7.375251 26 C 4.708875 8.058509 9.048200 7.373603 8.331925 27 C 6.083946 9.112450 10.084701 8.707707 9.671473 28 C 6.769448 9.318069 9.958160 9.179400 10.147344 29 C 6.299594 8.510651 8.758893 8.431551 9.386545 30 C 4.982653 7.372949 7.549936 7.046596 8.000636 31 C 8.200850 10.565184 11.211901 10.607808 11.575438 32 H 7.357633 6.845332 5.439166 4.589616 3.644749 33 H 7.422596 7.292286 2.747351 4.936499 4.594799 34 H 3.026728 2.593132 4.475466 2.434419 2.787921 35 H 6.189536 2.682102 4.492988 6.019791 6.367418 36 H 3.735863 5.601362 3.072210 3.328582 4.060266 37 H 2.447283 6.568858 8.109416 5.294506 6.158280 38 H 4.436490 8.158503 9.397660 7.228473 8.158798 39 H 6.782578 9.923917 11.104981 9.500527 10.454103 40 H 7.123271 8.923081 8.888343 9.048144 9.982962 41 H 4.915908 6.878519 6.613218 6.597481 7.520612 42 H 5.280933 6.500691 2.262603 3.352369 3.521168 43 H 4.705712 6.982304 3.837329 2.602949 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625576 6.152780 0.000000 10 N 15.692318 14.241992 13.681336 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821261 15.423185 12 C 1.321408 2.200126 1.341515 7.201601 14.609854 13 C 3.610147 2.432271 1.452609 4.906813 12.360014 14 C 4.482833 2.875965 2.439847 3.780510 11.382387 15 C 4.939951 3.754933 3.294229 3.592544 10.950849 16 C 5.567016 4.248866 4.218094 4.001584 11.076262 17 C 6.188395 5.228552 5.172240 4.759742 11.240855 18 C 6.480346 5.909399 5.551305 4.993160 11.045258 19 C 5.720218 5.397874 4.773872 4.965358 11.291263 20 C 4.790568 4.292769 3.550330 4.489887 11.404056 21 C 5.789281 4.341409 3.766943 2.407524 9.951614 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195595 7.255109 7.183477 2.306171 7.770791 24 C 9.307867 7.569489 7.258466 1.376669 6.866863 25 C 10.636323 8.983057 8.586950 2.458409 5.391225 26 C 11.812576 10.040205 9.744175 3.736384 4.832167 27 C 13.047326 11.342777 10.980896 4.875604 3.509407 28 C 13.224816 11.694982 11.193748 5.074081 2.595322 29 C 12.193003 10.809214 10.209112 4.227288 3.511381 30 C 10.865997 9.435924 8.869645 2.843750 4.834318 31 C 14.584245 13.101581 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177895 33 H 2.148647 3.228254 2.129892 7.348115 14.530751 34 H 5.852571 4.211141 4.460630 4.124695 11.207348 35 H 7.527453 6.992483 6.631737 5.388791 10.715895 36 H 6.043900 4.889515 4.045173 2.564764 9.716897 37 H 10.054824 8.032607 8.076625 3.348709 7.733643 38 H 11.852768 9.950861 9.786022 4.090293 5.633831 39 H 13.956595 12.179337 11.879772 5.838749 3.489605 40 H 12.511710 11.286178 10.589259 4.860616 3.493034 41 H 10.090121 8.811864 8.149822 2.474765 5.651828 42 H 3.932298 3.306859 2.067297 4.960684 12.152924 43 H 4.154910 2.790451 2.084614 5.115225 12.454154 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060496 3.615599 1.517734 0.000000 15 C 4.680089 4.131127 2.687285 1.565048 0.000000 16 C 5.075414 5.052013 3.896611 2.591105 1.482718 17 C 5.831839 5.769953 4.997891 3.828725 2.454723 18 C 6.420106 5.923800 5.313466 4.369765 2.813793 19 C 5.880970 5.002152 4.510771 3.882127 2.425414 20 C 4.915480 3.924095 3.181872 2.683271 1.472572 21 C 5.488509 4.801294 2.599129 1.471724 1.581687 22 C 6.617470 6.182501 3.884517 2.622742 2.681126 23 C 8.507606 8.410281 6.087727 4.796095 4.887174 24 C 8.803029 8.386425 6.042512 4.837522 4.723841 25 C 10.203483 9.658062 7.322809 6.191119 5.953950 26 C 11.288794 10.873973 8.488811 7.335702 7.193053 27 C 12.581054 12.067133 9.696157 8.585985 8.361273 28 C 12.892435 12.178959 9.888088 8.853127 8.484796 29 C 11.961971 11.113199 8.913058 7.937715 7.470595 30 C 10.597491 9.809871 7.586687 6.568780 6.139910 31 C 14.289506 13.516054 11.248599 10.248158 9.840691 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878651 4.062496 4.430561 34 H 5.123584 5.452558 4.160394 2.760435 2.221624 35 H 7.487825 6.976950 6.342146 5.359615 3.797978 36 H 5.964516 4.904572 2.758842 2.181698 2.211476 37 H 9.279819 9.333728 7.032224 5.737959 5.863564 38 H 11.218094 10.984325 8.576790 7.390350 7.387645 39 H 13.432854 13.002712 10.603239 9.479051 9.310644 40 H 12.389237 11.395552 9.305751 8.417701 7.852782 41 H 9.921512 9.004406 6.888200 5.944422 5.410471 42 H 4.144098 2.666176 1.086697 2.175198 2.895935 43 H 3.901874 3.177166 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725788 4.038870 3.620606 2.644913 22 C 3.104054 4.127099 4.621809 4.560529 3.864021 23 C 4.749552 5.578023 6.285457 6.595027 6.128449 24 C 4.827609 5.531178 5.927154 6.117622 5.736729 25 C 6.067524 6.585308 6.785125 7.002166 6.782377 26 C 7.181453 7.699301 8.009309 8.322430 8.108978 27 C 8.371896 8.778127 8.951677 9.268403 9.156042 28 C 8.607253 8.896202 8.841027 9.080245 9.073078 29 C 7.711374 7.960698 7.756667 7.893818 7.915846 30 C 6.402090 6.755968 6.652838 6.765497 6.684003 31 C 9.965090 10.178124 10.037154 10.281013 10.346870 32 H 5.610226 6.297494 7.014745 6.626640 5.763085 33 H 5.521727 6.145551 6.050683 4.955832 3.930071 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351437 3.677940 2.713046 37 H 5.576284 6.349189 7.144598 7.560273 7.137610 38 H 7.277456 7.885942 8.378650 8.743453 8.450255 39 H 9.256125 9.672078 9.917045 10.283997 10.163944 40 H 8.173650 8.321113 7.930467 7.993022 8.107834 41 H 5.810662 6.126924 5.869554 5.857315 5.793972 42 H 4.299660 5.241497 5.259016 4.250279 2.948861 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540480 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518875 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315479 7.332222 9.050945 9.467981 10.897945 33 H 5.015763 6.466240 8.799935 8.613843 9.790041 34 H 2.970564 3.095081 4.331092 4.712671 6.045178 35 H 4.853010 5.237631 6.648643 6.199322 6.863522 36 H 1.085218 2.126522 4.476675 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288657 4.841485 2.741014 2.737983 2.161618 39 H 8.219784 6.866641 5.076041 4.654666 3.404963 40 H 6.946882 6.154672 5.889924 4.632301 3.404502 41 H 4.474335 3.737269 4.031203 2.675346 2.145878 42 H 2.759198 4.155281 6.490844 6.216834 7.364731 43 H 3.071434 4.103665 6.084771 6.131396 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924727 13.243897 13.624963 12.745110 11.370415 33 H 11.060657 12.184835 12.180481 11.044722 9.796934 34 H 7.015309 8.278832 8.687502 7.934701 6.606599 35 H 8.041237 8.861513 8.658042 7.583677 6.612689 36 H 6.244980 7.312062 7.310670 6.236733 4.949915 37 H 2.926045 4.256371 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727371 9.769085 8.696821 7.431329 43 H 8.483119 9.704590 9.981000 9.093757 7.780771 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076701 5.522976 6.069701 0.000000 35 H 9.764659 8.052951 7.048911 4.189956 0.000000 36 H 8.628134 6.888608 4.887032 3.979838 5.095566 37 H 6.626179 9.743993 9.777934 5.031105 7.448048 38 H 4.584320 11.783617 11.265981 6.951102 8.482742 39 H 2.673876 14.058051 13.157536 9.082779 9.814521 40 H 2.675496 13.214886 11.231991 8.519230 7.681280 41 H 4.599064 10.739678 8.923918 6.167823 5.861512 42 H 11.075958 5.193386 2.573586 4.777061 6.232661 43 H 11.342340 4.808169 3.534770 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585507 2.283902 0.000000 39 H 8.303465 4.712074 2.456256 0.000000 40 H 6.566184 6.320944 4.954723 4.299458 0.000000 41 H 4.166708 4.772111 4.293532 4.954555 2.478842 42 H 2.497735 7.499048 8.825665 10.684834 8.972527 43 H 3.210381 6.966713 8.492568 10.558873 9.547271 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914396616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573444696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000041 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2463 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001194 -0.000000048 -0.000000007 2 9 -0.000000410 -0.000001805 -0.000000103 3 9 -0.000001150 0.000000788 0.000000045 4 8 0.000000885 0.000000383 0.000000283 5 1 0.000001154 0.000000515 -0.000000071 6 7 -0.000000099 0.000001297 0.000000134 7 7 0.000001017 0.000000920 -0.000000005 8 7 0.000000066 0.000001426 0.000000016 9 7 0.000000296 -0.000000163 0.000000128 10 7 -0.000000809 -0.000001162 -0.000000074 11 6 0.000000586 0.000001086 -0.000000192 12 6 -0.000000101 0.000001665 -0.000000013 13 6 0.000000139 0.000001370 0.000000043 14 6 0.000000481 0.000000892 -0.000000070 15 6 -0.000000584 -0.000000057 -0.000000070 16 6 0.000000155 -0.000000690 0.000000088 17 6 -0.000000209 -0.000001114 0.000000102 18 6 -0.000001372 -0.000001105 -0.000000136 19 6 -0.000001333 -0.000000334 -0.000000080 20 6 -0.000000745 0.000000097 -0.000000067 21 6 -0.000000132 0.000000432 0.000000049 22 6 0.000000369 0.000000106 -0.000000142 23 6 0.000000937 -0.000000520 0.000000183 24 6 0.000000440 -0.000000348 0.000000057 25 6 0.000000163 -0.000000601 0.000000051 26 6 0.000000627 -0.000000745 0.000000041 27 6 0.000000411 -0.000001226 -0.000000083 28 6 -0.000000317 -0.000000774 -0.000000086 29 6 -0.000000700 -0.000000512 -0.000000288 30 6 -0.000000544 -0.000000344 -0.000000009 31 6 -0.000000681 -0.000000850 0.000000248 32 1 0.000000997 0.000000881 0.000000060 33 1 -0.000000718 0.000001818 -0.000000115 34 1 0.000000558 -0.000000590 0.000000046 35 1 -0.000001546 -0.000001350 -0.000000093 36 1 -0.000000423 0.000000801 -0.000000082 37 1 0.000001496 -0.000000794 0.000000094 38 1 0.000001186 -0.000000807 0.000000113 39 1 0.000000713 -0.000001141 0.000000121 40 1 -0.000001345 -0.000000453 -0.000000061 41 1 -0.000000913 -0.000000218 -0.000000009 42 1 -0.000000293 0.000001547 -0.000000064 43 1 0.000000556 0.000001728 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001818 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000100 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 69 71 137 DE= 5.46D-12 DEPred=-1.52D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00333 0.00478 0.01026 0.01112 Eigenvalues --- 0.01318 0.01390 0.01560 0.01720 0.01822 Eigenvalues --- 0.01897 0.01949 0.01963 0.02068 0.02102 Eigenvalues --- 0.02127 0.02154 0.02166 0.02199 0.02202 Eigenvalues --- 0.02215 0.02226 0.02274 0.02338 0.02379 Eigenvalues --- 0.02465 0.02525 0.02597 0.02650 0.03041 Eigenvalues --- 0.03535 0.04219 0.04474 0.05366 0.05538 Eigenvalues --- 0.05810 0.06204 0.06514 0.06928 0.07065 Eigenvalues --- 0.08126 0.08785 0.09317 0.10388 0.11862 Eigenvalues --- 0.13013 0.15305 0.15840 0.15867 0.15990 Eigenvalues --- 0.16000 0.16007 0.16045 0.16070 0.16222 Eigenvalues --- 0.16710 0.17564 0.19029 0.20814 0.21252 Eigenvalues --- 0.22025 0.22603 0.22913 0.23778 0.23887 Eigenvalues --- 0.24151 0.24662 0.24887 0.24999 0.25044 Eigenvalues --- 0.25319 0.25704 0.25983 0.27033 0.28280 Eigenvalues --- 0.29373 0.30170 0.31009 0.31155 0.32973 Eigenvalues --- 0.33339 0.33823 0.34379 0.34918 0.34999 Eigenvalues --- 0.35203 0.35322 0.35384 0.35413 0.35434 Eigenvalues --- 0.35513 0.35624 0.35691 0.35860 0.35931 Eigenvalues --- 0.36090 0.36677 0.37425 0.40282 0.42133 Eigenvalues --- 0.42556 0.43087 0.44472 0.45883 0.46608 Eigenvalues --- 0.47216 0.47589 0.48276 0.49415 0.50426 Eigenvalues --- 0.50987 0.51688 0.52548 0.52893 0.54227 Eigenvalues --- 0.54585 0.56604 0.58175 0.58492 0.61578 Eigenvalues --- 0.64253 0.68348 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.09296515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25633 0.74367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 -0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 -0.00000 0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 -0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 0.00000 -0.00000 1.86613 A3 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0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 -0.00000 0.00000 -3.11952 D93 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 -0.00000 0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 -0.00000 0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.395313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678160 5.265790 7.283559 2 9 0 -1.111015 8.030000 3.892759 3 9 0 3.897585 9.709775 3.962301 4 8 0 3.114816 5.645537 4.846766 5 1 0 3.305229 5.419891 3.914588 6 7 0 5.271700 7.433079 0.934582 7 7 0 4.407535 6.016285 2.458080 8 7 0 4.979578 7.079153 3.073182 9 7 0 2.051275 7.512396 8.467069 10 7 0 -0.486757 9.388452 15.400596 11 6 0 4.606381 6.279126 1.178544 12 6 0 5.483539 7.910205 2.148499 13 6 0 4.950064 7.183759 4.521719 14 6 0 3.545542 6.938750 5.042109 15 6 0 2.435112 8.036280 4.933704 16 6 0 1.072687 7.564831 4.587317 17 6 0 0.123243 8.443637 4.216080 18 6 0 0.363698 9.863860 4.398332 19 6 0 1.651379 10.255468 4.347531 20 6 0 2.672405 9.404201 4.442837 21 6 0 3.087069 7.561466 6.294307 22 6 0 2.307747 6.889522 7.353865 23 6 0 1.028124 5.482507 8.855835 24 6 0 1.325785 6.727930 9.335110 25 6 0 0.937905 7.282068 10.646778 26 6 0 0.400852 6.469994 11.652984 27 6 0 0.030707 7.006954 12.875395 28 6 0 0.199850 8.375814 13.111746 29 6 0 0.742313 9.196080 12.116973 30 6 0 1.107100 8.648735 10.896923 31 6 0 -0.179910 8.936372 14.377806 32 1 0 4.258758 5.613525 0.402113 33 1 0 5.981530 8.834241 2.400723 34 1 0 0.846882 6.508618 4.651946 35 1 0 -0.458173 10.489142 4.741339 36 1 0 3.722781 8.338681 6.706016 37 1 0 0.461481 4.693821 9.328489 38 1 0 0.278792 5.404577 11.491284 39 1 0 -0.383049 6.371469 13.650053 40 1 0 0.873986 10.256034 12.302698 41 1 0 1.528084 9.277145 10.121279 42 1 0 5.324955 8.165706 4.797663 43 1 0 5.599272 6.415122 4.949523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975416 5.283233 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744472 5.129947 4.330850 0.977819 0.000000 6 N 7.610531 7.060183 4.029717 4.811719 4.098825 7 N 5.594460 6.047127 4.020522 2.741240 1.921505 8 N 5.649330 6.218613 2.980170 2.945877 2.502910 9 N 2.566544 5.585007 5.341373 4.209854 5.164887 10 N 9.357857 11.604542 12.253990 11.762826 12.730162 11 C 6.846353 6.566669 4.474488 4.010244 3.149162 12 C 6.916840 6.822385 3.007255 4.245022 3.750435 13 C 4.691665 6.152105 2.793102 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487007 2.939590 16 C 3.594705 2.338236 3.601593 2.814480 3.168213 17 C 4.682510 1.341278 3.989130 4.144470 4.399882 18 C 5.585212 2.406954 3.564017 5.056084 5.351211 19 C 5.789462 3.576360 2.343421 4.862340 5.128885 20 C 5.117096 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996787 4.688722 2.912801 3.870842 23 C 1.715099 5.974761 7.074621 4.522554 5.441052 24 C 2.543793 6.103488 6.661278 4.951509 5.917028 25 C 3.990563 7.097482 7.702966 6.407598 7.375250 26 C 4.708874 8.058564 9.048200 7.373597 8.331921 27 C 6.083945 9.112514 10.084702 8.707702 9.671470 28 C 6.769447 9.318137 9.958164 9.179398 10.147343 29 C 6.299593 8.510715 8.758898 8.431550 9.386547 30 C 4.982652 7.373003 7.549939 7.046596 8.000638 31 C 8.200849 10.565258 11.211906 10.607805 11.575438 32 H 7.357629 6.845322 5.439177 4.589615 3.644748 33 H 7.422595 7.292268 2.747347 4.936497 4.594796 34 H 3.026720 2.593131 4.475466 2.434417 2.787919 35 H 6.189524 2.682103 4.492988 6.019790 6.367418 36 H 3.735865 5.601365 3.072202 3.328581 4.060265 37 H 2.447283 6.568866 8.109413 5.294506 6.158280 38 H 4.436489 8.158553 9.397657 7.228466 8.158791 39 H 6.782577 9.923983 11.104982 9.500521 10.454098 40 H 7.123270 8.923146 8.888350 9.048145 9.982966 41 H 4.915907 6.878567 6.613223 6.597483 7.520616 42 H 5.280939 6.500691 2.262601 3.352369 3.521167 43 H 4.705720 6.982302 3.837328 2.602948 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152778 0.000000 10 N 15.692319 14.241992 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906808 12.360002 14 C 4.482830 2.875967 2.439846 3.780509 11.382386 15 C 4.939946 3.754936 3.294229 3.592555 10.950868 16 C 5.567005 4.248866 4.218091 4.001607 11.076301 17 C 6.188381 5.228552 5.172235 4.759772 11.240915 18 C 6.480335 5.909401 5.551302 4.993187 11.045320 19 C 5.720212 5.397879 4.773872 4.965376 11.291306 20 C 4.790565 4.292774 3.550331 4.489896 11.404079 21 C 5.789279 4.341411 3.766943 2.407524 9.951613 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569489 7.258464 1.376669 6.866863 25 C 10.636321 8.983057 8.586946 2.458409 5.391225 26 C 11.812571 10.040201 9.744168 3.736382 4.832167 27 C 13.047322 11.342774 10.980889 4.875603 3.509407 28 C 13.224815 11.694982 11.193744 5.074081 2.595322 29 C 12.193006 10.809217 10.209111 4.227289 3.511381 30 C 10.865999 9.435928 8.869644 2.843752 4.834318 31 C 14.584245 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177901 33 H 2.148646 3.228254 2.129892 7.348110 14.530746 34 H 5.852558 4.211139 4.460625 4.124718 11.207387 35 H 7.527441 6.992484 6.631735 5.388823 10.715973 36 H 6.043899 4.889517 4.045174 2.564758 9.716890 37 H 10.054821 8.032607 8.076626 3.348709 7.733641 38 H 11.852759 9.950853 9.786012 4.090290 5.633831 39 H 13.956590 12.179331 11.879763 5.838747 3.489605 40 H 12.511715 11.286184 10.589260 4.860618 3.493034 41 H 10.090126 8.811871 8.149826 2.474769 5.651828 42 H 3.932299 3.306860 2.067297 4.960679 12.152913 43 H 4.154912 2.790448 2.084614 5.115214 12.454130 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615597 1.517734 0.000000 15 C 4.680089 4.131122 2.687286 1.565048 0.000000 16 C 5.075408 5.052003 3.896610 2.591105 1.482717 17 C 5.831831 5.769940 4.997890 3.828725 2.454723 18 C 6.420102 5.923790 5.313465 4.369765 2.813793 19 C 5.880970 5.002145 4.510772 3.882127 2.425415 20 C 4.915482 3.924091 3.181873 2.683271 1.472572 21 C 5.488509 4.801292 2.599131 1.471723 1.581687 22 C 6.617469 6.182498 3.884516 2.622742 2.681129 23 C 8.507604 8.410279 6.087728 4.796096 4.887175 24 C 8.803028 8.386421 6.042508 4.837522 4.723849 25 C 10.203483 9.658058 7.322802 6.191118 5.953963 26 C 11.288791 10.873967 8.488800 7.335698 7.193065 27 C 12.581052 12.067126 9.696145 8.585982 8.361287 28 C 12.892437 12.178955 9.888078 8.853126 8.484813 29 C 11.961976 11.113198 8.913051 7.937715 7.470613 30 C 10.597495 9.809870 7.586682 6.568781 6.139926 31 C 14.289509 13.516050 11.248588 10.248156 9.840709 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062492 4.430555 34 H 5.123575 5.452548 4.160393 2.760435 2.221624 35 H 7.487820 6.976939 6.342146 5.359616 3.797978 36 H 5.964517 4.904571 2.758844 2.181698 2.211476 37 H 9.279817 9.333726 7.032226 5.737960 5.863564 38 H 11.218087 10.984315 8.576776 7.390344 7.387653 39 H 13.432851 13.002703 10.603225 9.479046 9.310658 40 H 12.389244 11.395554 9.305746 8.417703 7.852801 41 H 9.921519 9.004409 6.888199 5.944425 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725790 4.038872 3.620607 2.644912 22 C 3.104062 4.127108 4.621816 4.560533 3.864022 23 C 4.749558 5.578031 6.285463 6.595030 6.128449 24 C 4.827628 5.531205 5.927178 6.117637 5.736736 25 C 6.067552 6.585347 6.785163 7.002191 6.782390 26 C 7.181482 7.699343 8.009350 8.322457 8.108991 27 C 8.371928 8.778176 8.951726 9.268436 9.156058 28 C 8.607289 8.896255 8.841081 9.080282 9.073097 29 C 7.711409 7.960750 7.756720 7.893854 7.915865 30 C 6.402121 6.756012 6.652884 6.765528 6.684020 31 C 9.965128 10.178181 10.037213 10.281053 10.346891 32 H 5.610221 6.297488 7.014742 6.626642 5.763089 33 H 5.521715 6.145536 6.050668 4.955820 3.930063 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351438 3.677938 2.713042 37 H 5.576288 6.349193 7.144600 7.560273 7.137609 38 H 7.277480 7.885980 8.378686 8.743475 8.450265 39 H 9.256158 9.672128 9.917095 10.284030 10.163960 40 H 8.173687 8.321166 7.930523 7.993061 8.107857 41 H 5.810692 6.126965 5.869596 5.857345 5.793990 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467981 10.897947 33 H 5.015761 6.466237 8.799933 8.613839 9.790036 34 H 2.970567 3.095090 4.331101 4.712693 6.045207 35 H 4.853013 5.237640 6.648651 6.199351 6.863568 36 H 1.085218 2.126521 4.476676 3.905412 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076040 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216831 7.364725 43 H 3.071435 4.103663 6.084770 6.131387 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624968 12.745118 11.370421 33 H 11.060649 12.184828 12.180476 11.044720 9.796932 34 H 7.015338 8.278865 8.687537 7.934735 6.606629 35 H 8.041288 8.861575 8.658110 7.583743 6.612744 36 H 6.244974 7.312055 7.310663 6.236728 4.949911 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769075 8.696815 7.431325 43 H 8.483099 9.704567 9.980979 9.093740 7.780758 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076738 5.522967 6.069689 0.000000 35 H 9.764733 8.052948 7.048897 4.189956 0.000000 36 H 8.628128 6.888609 4.887031 3.979840 5.095568 37 H 6.626177 9.743991 9.777932 5.031112 7.448051 38 H 4.584320 11.783612 11.265971 6.951128 8.482787 39 H 2.673876 14.058050 13.157527 9.082812 9.814584 40 H 2.675496 13.214897 11.231990 8.519265 7.681350 41 H 4.599064 10.739687 8.923919 6.167851 5.861562 42 H 11.075947 5.193386 2.573586 4.777061 6.232664 43 H 11.342317 4.808167 3.534776 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283907 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566180 6.320941 4.954723 4.299458 0.000000 41 H 4.166705 4.772108 4.293533 4.954556 2.478841 42 H 2.497738 7.499051 8.825653 10.684821 8.972522 43 H 3.210384 6.966715 8.492546 10.558848 9.547256 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177242 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907281374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566329619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000031 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2782 1329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001236 -0.000000273 0.000000097 2 9 -0.000000176 -0.000001758 0.000000050 3 9 -0.000001108 0.000000798 -0.000000089 4 8 0.000000998 0.000000398 0.000000057 5 1 0.000001072 0.000000527 0.000000075 6 7 0.000000004 0.000001439 -0.000000035 7 7 0.000000774 0.000001069 0.000000040 8 7 0.000000185 0.000001339 -0.000000036 9 7 0.000000019 0.000000015 0.000000009 10 7 -0.000000867 -0.000001101 -0.000000064 11 6 0.000000611 0.000001070 0.000000002 12 6 -0.000000144 0.000001519 0.000000005 13 6 0.000000226 0.000001363 -0.000000019 14 6 0.000000331 0.000000544 -0.000000026 15 6 -0.000000168 0.000000132 0.000000030 16 6 -0.000000034 -0.000000664 -0.000000009 17 6 -0.000000606 -0.000001095 -0.000000046 18 6 -0.000001142 -0.000000984 -0.000000032 19 6 -0.000001380 -0.000000435 -0.000000054 20 6 -0.000001029 0.000000309 -0.000000125 21 6 0.000000005 0.000000462 -0.000000037 22 6 0.000000342 0.000000072 0.000000037 23 6 0.000001119 -0.000000532 0.000000077 24 6 0.000000453 -0.000000365 0.000000008 25 6 0.000000201 -0.000000511 0.000000021 26 6 0.000000597 -0.000000763 0.000000064 27 6 0.000000341 -0.000000950 0.000000023 28 6 -0.000000356 -0.000000837 -0.000000050 29 6 -0.000000776 -0.000000558 -0.000000052 30 6 -0.000000478 -0.000000423 -0.000000014 31 6 -0.000000627 -0.000000967 0.000000058 32 1 0.000000946 0.000000886 0.000000037 33 1 -0.000000679 0.000001821 -0.000000075 34 1 0.000000533 -0.000000770 0.000000048 35 1 -0.000001517 -0.000001423 -0.000000051 36 1 -0.000000380 0.000000812 -0.000000030 37 1 0.000001529 -0.000000797 0.000000095 38 1 0.000001161 -0.000000827 0.000000086 39 1 0.000000674 -0.000001102 0.000000056 40 1 -0.000001324 -0.000000495 -0.000000065 41 1 -0.000000836 -0.000000233 -0.000000037 42 1 -0.000000319 0.000001570 -0.000000041 43 1 0.000000588 0.000001716 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000033 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 71 138 DE= -4.32D-11 DEPred=-4.40D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00328 0.00483 0.01027 0.01116 Eigenvalues --- 0.01319 0.01388 0.01560 0.01720 0.01822 Eigenvalues --- 0.01897 0.01950 0.01963 0.02067 0.02102 Eigenvalues --- 0.02128 0.02154 0.02166 0.02199 0.02202 Eigenvalues --- 0.02215 0.02226 0.02274 0.02338 0.02379 Eigenvalues --- 0.02465 0.02525 0.02597 0.02650 0.03039 Eigenvalues --- 0.03535 0.04224 0.04475 0.05366 0.05538 Eigenvalues --- 0.05810 0.06205 0.06518 0.06933 0.07075 Eigenvalues --- 0.08128 0.08785 0.09318 0.10389 0.11864 Eigenvalues --- 0.13012 0.15310 0.15841 0.15867 0.15990 Eigenvalues --- 0.16000 0.16007 0.16046 0.16070 0.16223 Eigenvalues --- 0.16710 0.17564 0.19048 0.20812 0.21252 Eigenvalues --- 0.22025 0.22605 0.22913 0.23778 0.23887 Eigenvalues --- 0.24152 0.24662 0.24887 0.24999 0.25047 Eigenvalues --- 0.25320 0.25704 0.25983 0.27036 0.28290 Eigenvalues --- 0.29379 0.30172 0.31009 0.31154 0.32970 Eigenvalues --- 0.33338 0.33823 0.34379 0.34918 0.34999 Eigenvalues --- 0.35203 0.35322 0.35384 0.35413 0.35434 Eigenvalues --- 0.35516 0.35624 0.35693 0.35861 0.35930 Eigenvalues --- 0.36091 0.36677 0.37425 0.40280 0.42134 Eigenvalues --- 0.42556 0.43115 0.44474 0.45884 0.46608 Eigenvalues --- 0.47221 0.47588 0.48276 0.49412 0.50427 Eigenvalues --- 0.50984 0.51691 0.52551 0.52891 0.54227 Eigenvalues --- 0.54597 0.56603 0.58176 0.58495 0.61579 Eigenvalues --- 0.64253 0.68366 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.23863328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76489 0.23511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 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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=-3.659453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678171 5.265786 7.283563 2 9 0 -1.111015 8.030002 3.892770 3 9 0 3.897587 9.709773 3.962301 4 8 0 3.114817 5.645536 4.846765 5 1 0 3.305226 5.419892 3.914586 6 7 0 5.271695 7.433081 0.934579 7 7 0 4.407528 6.016288 2.458076 8 7 0 4.979576 7.079153 3.073178 9 7 0 2.051278 7.512394 8.467069 10 7 0 -0.486771 9.388458 15.400588 11 6 0 4.606373 6.279130 1.178540 12 6 0 5.483538 7.910204 2.148496 13 6 0 4.950065 7.183757 4.521716 14 6 0 3.545544 6.938748 5.042109 15 6 0 2.435115 8.036279 4.933707 16 6 0 1.072688 7.564832 4.587323 17 6 0 0.123245 8.443638 4.216088 18 6 0 0.363701 9.863861 4.398340 19 6 0 1.651382 10.255468 4.347536 20 6 0 2.672408 9.404200 4.442840 21 6 0 3.087074 7.561463 6.294308 22 6 0 2.307753 6.889520 7.353867 23 6 0 1.028133 5.482503 8.855838 24 6 0 1.325790 6.727928 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400852 6.469994 11.652983 27 6 0 0.030704 7.006956 12.875393 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742308 9.196082 12.116969 30 6 0 1.107099 8.648735 10.896920 31 6 0 -0.179920 8.936376 14.377800 32 1 0 4.258746 5.613532 0.402109 33 1 0 5.981533 8.834238 2.400721 34 1 0 0.846883 6.508619 4.651952 35 1 0 -0.458169 10.489144 4.741350 36 1 0 3.722787 8.338678 6.706016 37 1 0 0.461492 4.693816 9.328493 38 1 0 0.278794 5.404577 11.491284 39 1 0 -0.383053 6.371471 13.650050 40 1 0 0.873979 10.256036 12.302692 41 1 0 1.528083 9.277144 10.121277 42 1 0 5.324958 8.165704 4.797660 43 1 0 5.599273 6.415119 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854145 4.945043 4.232379 0.000000 5 H 3.744471 5.129945 4.330849 0.977819 0.000000 6 N 7.610532 7.060185 4.029715 4.811720 4.098826 7 N 5.594459 6.047124 4.020518 2.741240 1.921505 8 N 5.649329 6.218613 2.980168 2.945877 2.502911 9 N 2.566544 5.585000 5.341373 4.209854 5.164887 10 N 9.357857 11.604523 12.253989 11.762826 12.730161 11 C 6.846352 6.566668 4.474485 4.010244 3.149162 12 C 6.916840 6.822388 3.007255 4.245023 3.750436 13 C 4.691663 6.152105 2.793101 2.416591 2.487030 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487007 2.939589 16 C 3.594709 2.338236 3.601594 2.814480 3.168212 17 C 4.682515 1.341278 3.989131 4.144471 4.399881 18 C 5.585216 2.406954 3.564017 5.056085 5.351210 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272678 2.401442 3.208893 22 C 1.742937 4.996785 4.688722 2.912800 3.870841 23 C 1.715099 5.974760 7.074622 4.522554 5.441051 24 C 2.543793 6.103481 6.661278 4.951509 5.917028 25 C 3.990563 7.097471 7.702966 6.407598 7.375249 26 C 4.708875 8.058553 9.048199 7.373598 8.331921 27 C 6.083945 9.112500 10.084702 8.707702 9.671470 28 C 6.769447 9.318121 9.958163 9.179397 10.147343 29 C 6.299593 8.510698 8.758896 8.431550 9.386546 30 C 4.982652 7.372990 7.549938 7.046596 8.000636 31 C 8.200849 10.565240 11.211905 10.607805 11.575437 32 H 7.357629 6.845318 5.439173 4.589615 3.644749 33 H 7.422596 7.292273 2.747350 4.936498 4.594798 34 H 3.026722 2.593131 4.475466 2.434418 2.787918 35 H 6.189529 2.682103 4.492988 6.019791 6.367417 36 H 3.735865 5.601364 3.072203 3.328582 4.060265 37 H 2.447283 6.568866 8.109413 5.294505 6.158279 38 H 4.436490 8.158544 9.397657 7.228466 8.158792 39 H 6.782577 9.923970 11.104982 9.500522 10.454099 40 H 7.123270 8.923128 8.888348 9.048144 9.982964 41 H 4.915907 6.878553 6.613221 6.597482 7.520614 42 H 5.280937 6.500692 2.262601 3.352369 3.521167 43 H 4.705717 6.982302 3.837328 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692318 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609852 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482831 2.875966 2.439846 3.780509 11.382387 15 C 4.939946 3.754934 3.294228 3.592552 10.950863 16 C 5.567006 4.248863 4.218091 4.001602 11.076291 17 C 6.188382 5.228549 5.172235 4.759766 11.240900 18 C 6.480335 5.909398 5.551302 4.993182 11.045305 19 C 5.720211 5.397874 4.773870 4.965373 11.291296 20 C 4.790564 4.292771 3.550330 4.489894 11.404074 21 C 5.789279 4.341410 3.766943 2.407524 9.951614 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040201 9.744170 3.736383 4.832167 27 C 13.047322 11.342774 10.980891 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074081 2.595322 29 C 12.193005 10.809215 10.209112 4.227289 3.511381 30 C 10.865999 9.435926 8.869645 2.843751 4.834318 31 C 14.584245 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177898 33 H 2.148646 3.228254 2.129892 7.348112 14.530749 34 H 5.852560 4.211137 4.460626 4.124712 11.207376 35 H 7.527441 6.992481 6.631734 5.388817 10.715955 36 H 6.043899 4.889516 4.045174 2.564760 9.716892 37 H 10.054821 8.032606 8.076625 3.348709 7.733641 38 H 11.852761 9.950854 9.786014 4.090290 5.633831 39 H 13.956591 12.179332 11.879765 5.838747 3.489605 40 H 12.511714 11.286182 10.589260 4.860618 3.493034 41 H 10.090125 8.811869 8.149826 2.474768 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152917 43 H 4.154912 2.790449 2.084614 5.115217 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680087 4.131124 2.687286 1.565048 0.000000 16 C 5.075407 5.052005 3.896610 2.591105 1.482717 17 C 5.831829 5.769943 4.997890 3.828725 2.454723 18 C 6.420099 5.923792 5.313465 4.369765 2.813793 19 C 5.880967 5.002146 4.510771 3.882127 2.425414 20 C 4.915479 3.924091 3.181872 2.683271 1.472572 21 C 5.488509 4.801293 2.599131 1.471724 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410279 6.087727 4.796096 4.887175 24 C 8.803028 8.386422 6.042509 4.837522 4.723847 25 C 10.203482 9.658059 7.322804 6.191118 5.953960 26 C 11.288791 10.873968 8.488803 7.335699 7.193062 27 C 12.581051 12.067128 9.696148 8.585982 8.361284 28 C 12.892436 12.178957 9.888081 8.853126 8.484808 29 C 11.961974 11.113199 8.913054 7.937715 7.470608 30 C 10.597493 9.809871 7.586684 6.568781 6.139922 31 C 14.289507 13.516052 11.248591 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123575 5.452551 4.160393 2.760435 2.221624 35 H 7.487818 6.976941 6.342146 5.359616 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279816 9.333727 7.032225 5.737960 5.863564 38 H 11.218088 10.984317 8.576779 7.390345 7.387652 39 H 13.432851 13.002705 10.603228 9.479047 9.310655 40 H 12.389242 11.395555 9.305749 8.417703 7.852796 41 H 9.921517 9.004409 6.888201 5.944425 5.410483 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620606 2.644912 22 C 3.104061 4.127107 4.621815 4.560532 3.864022 23 C 4.749557 5.578031 6.285464 6.595030 6.128450 24 C 4.827624 5.531199 5.927174 6.117634 5.736735 25 C 6.067545 6.585339 6.785156 7.002185 6.782388 26 C 7.181475 7.699334 8.009342 8.322452 8.108989 27 C 8.371921 8.778165 8.951716 9.268429 9.156054 28 C 8.607280 8.896242 8.841069 9.080273 9.073092 29 C 7.711400 7.960736 7.756707 7.893846 7.915861 30 C 6.402112 6.756001 6.652873 6.765521 6.684016 31 C 9.965119 10.178167 10.037199 10.281044 10.346886 32 H 5.610219 6.297485 7.014737 6.626637 5.763085 33 H 5.521719 6.145541 6.050673 4.955824 3.930066 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351438 3.677939 2.713043 37 H 5.576288 6.349194 7.144602 7.560274 7.137610 38 H 7.277476 7.885973 8.378680 8.743471 8.450263 39 H 9.256150 9.672118 9.917085 10.284023 10.163956 40 H 8.173676 8.321151 7.930509 7.993051 8.107851 41 H 5.810683 6.126953 5.869585 5.857338 5.793985 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897946 33 H 5.015762 6.466239 8.799934 8.613841 9.790038 34 H 2.970567 3.095088 4.331099 4.712687 6.045199 35 H 4.853013 5.237639 6.648651 6.199346 6.863559 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216832 7.364727 43 H 3.071435 4.103664 6.084770 6.131389 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624965 12.745115 11.370418 33 H 11.060652 12.184830 12.180479 11.044722 9.796935 34 H 7.015331 8.278857 8.687527 7.934725 6.606620 35 H 8.041278 8.861562 8.658094 7.583726 6.612731 36 H 6.244975 7.312057 7.310665 6.236730 4.949913 37 H 2.926046 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727363 9.769079 8.696818 7.431328 43 H 8.483104 9.704573 9.980986 9.093746 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076727 5.522967 6.069693 0.000000 35 H 9.764716 8.052943 7.048902 4.189956 0.000000 36 H 8.628130 6.888608 4.887032 3.979839 5.095568 37 H 6.626177 9.743990 9.777933 5.031110 7.448052 38 H 4.584320 11.783612 11.265974 6.951122 8.482780 39 H 2.673877 14.058049 13.157530 9.082804 9.814572 40 H 2.675496 13.214892 11.231993 8.519254 7.681332 41 H 4.599064 10.739684 8.923921 6.167842 5.861549 42 H 11.075951 5.193386 2.573586 4.777062 6.232664 43 H 11.342324 4.808169 3.534774 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585502 2.283906 0.000000 39 H 8.303459 4.712074 2.456257 0.000000 40 H 6.566182 6.320941 4.954723 4.299459 0.000000 41 H 4.166707 4.772108 4.293533 4.954556 2.478841 42 H 2.497738 7.499050 8.825656 10.684825 8.972525 43 H 3.210384 6.966714 8.492550 10.558854 9.547263 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177247 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909500310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568548496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3264 344. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001106 -0.000000259 0.000000073 2 9 -0.000000095 -0.000001759 0.000000040 3 9 -0.000001084 0.000000794 -0.000000087 4 8 0.000000982 0.000000440 0.000000001 5 1 0.000001092 0.000000505 0.000000099 6 7 0.000000089 0.000001447 -0.000000074 7 7 0.000000845 0.000001019 0.000000055 8 7 0.000000183 0.000001352 -0.000000042 9 7 0.000000099 0.000000001 0.000000054 10 7 -0.000000787 -0.000001150 -0.000000064 11 6 0.000000634 0.000001024 0.000000068 12 6 -0.000000301 0.000001575 0.000000024 13 6 0.000000200 0.000001379 -0.000000081 14 6 0.000000329 0.000000504 0.000000027 15 6 -0.000000090 0.000000140 0.000000048 16 6 -0.000000087 -0.000000660 -0.000000006 17 6 -0.000000743 -0.000001060 -0.000000101 18 6 -0.000001056 -0.000000972 -0.000000061 19 6 -0.000001428 -0.000000494 -0.000000063 20 6 -0.000001064 0.000000393 -0.000000080 21 6 0.000000030 0.000000466 0.000000023 22 6 0.000000353 0.000000085 0.000000035 23 6 0.000001095 -0.000000496 0.000000035 24 6 0.000000481 -0.000000405 0.000000000 25 6 0.000000175 -0.000000506 0.000000026 26 6 0.000000619 -0.000000753 0.000000035 27 6 0.000000343 -0.000000952 0.000000036 28 6 -0.000000315 -0.000000898 -0.000000087 29 6 -0.000000735 -0.000000534 -0.000000058 30 6 -0.000000527 -0.000000453 -0.000000054 31 6 -0.000000721 -0.000000879 0.000000165 32 1 0.000000981 0.000000858 0.000000019 33 1 -0.000000703 0.000001858 -0.000000072 34 1 0.000000532 -0.000000854 0.000000041 35 1 -0.000001516 -0.000001428 -0.000000067 36 1 -0.000000378 0.000000823 -0.000000027 37 1 0.000001507 -0.000000791 0.000000094 38 1 0.000001155 -0.000000835 0.000000074 39 1 0.000000685 -0.000001100 0.000000073 40 1 -0.000001314 -0.000000489 -0.000000048 41 1 -0.000000836 -0.000000225 -0.000000055 42 1 -0.000000323 0.000001584 -0.000000031 43 1 0.000000587 0.000001706 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000062 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 71 139 DE= 2.77D-11 DEPred=-3.66D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00330 0.00476 0.01026 0.01109 Eigenvalues --- 0.01319 0.01389 0.01560 0.01720 0.01822 Eigenvalues --- 0.01897 0.01949 0.01964 0.02068 0.02102 Eigenvalues --- 0.02127 0.02154 0.02166 0.02199 0.02201 Eigenvalues --- 0.02214 0.02226 0.02274 0.02338 0.02379 Eigenvalues --- 0.02465 0.02525 0.02597 0.02650 0.03041 Eigenvalues --- 0.03535 0.04219 0.04466 0.05366 0.05538 Eigenvalues --- 0.05810 0.06204 0.06516 0.06929 0.07070 Eigenvalues --- 0.08127 0.08784 0.09317 0.10389 0.11863 Eigenvalues --- 0.13013 0.15306 0.15841 0.15867 0.15990 Eigenvalues --- 0.16000 0.16007 0.16045 0.16070 0.16222 Eigenvalues --- 0.16710 0.17565 0.19038 0.20813 0.21252 Eigenvalues --- 0.22025 0.22601 0.22913 0.23777 0.23887 Eigenvalues --- 0.24151 0.24661 0.24887 0.24999 0.25045 Eigenvalues --- 0.25322 0.25705 0.25983 0.27035 0.28287 Eigenvalues --- 0.29377 0.30172 0.31009 0.31156 0.32968 Eigenvalues --- 0.33337 0.33821 0.34378 0.34919 0.34998 Eigenvalues --- 0.35203 0.35322 0.35384 0.35413 0.35434 Eigenvalues --- 0.35514 0.35624 0.35691 0.35861 0.35931 Eigenvalues --- 0.36091 0.36677 0.37425 0.40281 0.42133 Eigenvalues --- 0.42556 0.43103 0.44473 0.45883 0.46608 Eigenvalues --- 0.47216 0.47588 0.48276 0.49411 0.50427 Eigenvalues --- 0.50986 0.51693 0.52543 0.52890 0.54227 Eigenvalues --- 0.54593 0.56603 0.58176 0.58494 0.61579 Eigenvalues --- 0.64253 0.68362 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-8.12077498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29896870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79111 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -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 0.000213 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.186298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678078 5.265823 7.283529 2 9 0 -1.111022 8.029970 3.892696 3 9 0 3.897563 9.709784 3.962292 4 8 0 3.114816 5.645543 4.846769 5 1 0 3.305252 5.419886 3.914599 6 7 0 5.271740 7.433069 0.934605 7 7 0 4.407587 6.016269 2.458105 8 7 0 4.979593 7.079159 3.073204 9 7 0 2.051259 7.512403 8.467067 10 7 0 -0.486658 9.388424 15.400647 11 6 0 4.606446 6.279102 1.178570 12 6 0 5.483546 7.910214 2.148521 13 6 0 4.950057 7.183777 4.521740 14 6 0 3.545530 6.938760 5.042111 15 6 0 2.435094 8.036279 4.933683 16 6 0 1.072676 7.564819 4.587279 17 6 0 0.123230 8.443617 4.216031 18 6 0 0.363672 9.863842 4.398287 19 6 0 1.651350 10.255462 4.347500 20 6 0 2.672381 9.404202 4.442817 21 6 0 3.087036 7.561479 6.294299 22 6 0 2.307709 6.889538 7.353854 23 6 0 1.028055 5.482537 8.855811 24 6 0 1.325753 6.727945 9.335102 25 6 0 0.937897 7.282073 10.646780 26 6 0 0.400840 6.469997 11.652982 27 6 0 0.030721 7.006949 12.875405 28 6 0 0.199896 8.375801 13.111773 29 6 0 0.742363 9.196069 12.117004 30 6 0 1.107123 8.648733 10.896941 31 6 0 -0.179836 8.936350 14.377847 32 1 0 4.258853 5.613484 0.402140 33 1 0 5.981509 8.834266 2.400743 34 1 0 0.846880 6.508603 4.651901 35 1 0 -0.458208 10.489118 4.741285 36 1 0 3.722736 8.338703 6.706011 37 1 0 0.461393 4.693859 9.328457 38 1 0 0.278758 5.404584 11.491269 39 1 0 -0.383039 6.371462 13.650059 40 1 0 0.874062 10.256018 12.302743 41 1 0 1.528111 9.277144 10.121301 42 1 0 5.324934 8.165731 4.797681 43 1 0 5.599267 6.415150 4.949558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188192 0.000000 3 F 5.975410 5.283232 0.000000 4 O 2.854155 4.945044 4.232381 0.000000 5 H 3.744479 5.129960 4.330858 0.977818 0.000000 6 N 7.610532 7.060186 4.029725 4.811715 4.098822 7 N 5.594471 6.047155 4.020542 2.741242 1.921507 8 N 5.649338 6.218617 2.980177 2.945875 2.502908 9 N 2.566544 5.585049 5.341378 4.209855 5.164891 10 N 9.357859 11.604661 12.254004 11.762827 12.730168 11 C 6.846357 6.566693 4.474506 4.010242 3.149160 12 C 6.916842 6.822376 3.007252 4.245016 3.750431 13 C 4.691681 6.152106 2.793106 2.416592 2.487029 14 C 3.363041 4.918878 2.994748 1.376983 1.906828 15 C 3.710832 3.695758 2.425497 2.487005 2.939595 16 C 3.594671 2.338236 3.601593 2.814479 3.168222 17 C 4.682464 1.341278 3.989129 4.144471 4.399894 18 C 5.585165 2.406954 3.564016 5.056083 5.351223 19 C 5.789429 3.576361 2.343421 4.862341 5.128897 20 C 5.117075 4.062669 1.351057 3.806106 4.068699 21 C 2.869455 4.859102 3.272679 2.401442 3.208896 22 C 1.742937 4.996791 4.688723 2.912803 3.870846 23 C 1.715099 5.974745 7.074618 4.522561 5.441059 24 C 2.543793 6.103517 6.661280 4.951512 5.917033 25 C 3.990563 7.097540 7.702972 6.407600 7.375254 26 C 4.708874 8.058616 9.048204 7.373596 8.331922 27 C 6.083945 9.112586 10.084710 8.707702 9.671472 28 C 6.769447 9.318234 9.958175 9.179399 10.147349 29 C 6.299594 8.510821 8.758910 8.431553 9.386555 30 C 4.982652 7.373092 7.549950 7.046600 8.000646 31 C 8.200851 10.565369 11.211920 10.607807 11.575444 32 H 7.357634 6.845359 5.439200 4.589616 3.644750 33 H 7.422594 7.292242 2.747326 4.936489 4.594790 34 H 3.026691 2.593131 4.475465 2.434416 2.787922 35 H 6.189470 2.682103 4.492987 6.019788 6.367429 36 H 3.735873 5.601363 3.072202 3.328582 4.060267 37 H 2.447283 6.568837 8.109408 5.294514 6.158288 38 H 4.436488 8.158581 9.397658 7.228462 8.158788 39 H 6.782577 9.924049 11.104989 9.500519 10.454099 40 H 7.123271 8.923269 8.888366 9.048149 9.982976 41 H 4.915907 6.878662 6.613234 6.597488 7.520627 42 H 5.280953 6.500689 2.262601 3.352369 3.521166 43 H 4.705752 6.982305 3.837331 2.602952 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625581 6.152772 0.000000 10 N 15.692320 14.241996 13.681317 7.618071 0.000000 11 C 1.354169 1.321301 2.090208 7.821267 15.423199 12 C 1.321408 2.200126 1.341514 7.201589 14.609836 13 C 3.610147 2.432269 1.452609 4.906795 12.359974 14 C 4.482828 2.875973 2.439845 3.780507 11.382383 15 C 4.939944 3.754951 3.294228 3.592573 10.950902 16 C 5.567003 4.248884 4.218090 4.001641 11.076370 17 C 6.188385 5.228579 5.172240 4.759807 11.241007 18 C 6.480345 5.909430 5.551309 4.993215 11.045407 19 C 5.720225 5.397908 4.773880 4.965394 11.291364 20 C 4.790572 4.292797 3.550337 4.489909 11.404113 21 C 5.789278 4.341418 3.766943 2.407522 9.951612 22 C 7.091379 5.398189 5.049642 1.301142 8.877150 23 C 9.195593 7.255118 7.183480 2.306171 7.770791 24 C 9.307865 7.569495 7.258461 1.376668 6.866864 25 C 10.636322 8.983062 8.586940 2.458409 5.391226 26 C 11.812568 10.040202 9.744159 3.736381 4.832169 27 C 13.047320 11.342775 10.980879 4.875603 3.509409 28 C 13.224816 11.694986 11.193733 5.074081 2.595323 29 C 12.193009 10.809224 10.209101 4.227290 3.511382 30 C 10.866003 9.435936 8.869636 2.843752 4.834319 31 C 14.584247 13.101586 12.564386 6.476320 1.159582 32 H 2.149500 2.100322 3.130855 8.574522 16.177925 33 H 2.148647 3.228254 2.129892 7.348094 14.530719 34 H 5.852547 4.211147 4.460620 4.124759 11.207463 35 H 7.527453 6.992514 6.631742 5.388851 10.716078 36 H 6.043899 4.889522 4.045173 2.564747 9.716872 37 H 10.054823 8.032618 8.076631 3.348709 7.733642 38 H 11.852753 9.950851 9.786003 4.090287 5.633833 39 H 13.956587 12.179331 11.879753 5.838746 3.489606 40 H 12.511721 11.286193 10.589249 4.860619 3.493034 41 H 10.090131 8.811882 8.149818 2.474770 5.651829 42 H 3.932299 3.306860 2.067297 4.960664 12.152879 43 H 4.154911 2.790438 2.084612 5.115193 12.454080 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480415 2.538600 0.000000 14 C 4.060498 3.615591 1.517734 0.000000 15 C 4.680098 4.131112 2.687284 1.565047 0.000000 16 C 5.075421 5.051991 3.896610 2.591105 1.482718 17 C 5.831854 5.769932 4.997891 3.828725 2.454723 18 C 6.420130 5.923785 5.313466 4.369764 2.813792 19 C 5.880999 5.002142 4.510774 3.882128 2.425415 20 C 4.915503 3.924086 3.181874 2.683271 1.472572 21 C 5.488514 4.801287 2.599129 1.471724 1.581689 22 C 6.617474 6.182493 3.884514 2.622742 2.681132 23 C 8.507610 8.410277 6.087732 4.796099 4.887171 24 C 8.803035 8.386415 6.042501 4.837522 4.723861 25 C 10.203490 9.658049 7.322787 6.191117 5.953982 26 C 11.288794 10.873956 8.488785 7.335695 7.193080 27 C 12.581057 12.067114 9.696126 8.585979 8.361309 28 C 12.892446 12.178943 9.888055 8.853124 8.484842 29 C 11.961989 11.113186 8.913027 7.937714 7.470646 30 C 10.597507 9.809860 7.586662 6.568780 6.139955 31 C 14.289519 13.516037 11.248562 10.248154 9.840742 32 H 1.080144 3.134436 4.462587 4.877963 5.452607 33 H 3.148550 1.079562 2.878652 4.062483 4.430534 34 H 5.123576 5.452531 4.160391 2.760436 2.221625 35 H 7.487850 6.976935 6.342146 5.359614 3.797978 36 H 5.964521 4.904567 2.758843 2.181698 2.211477 37 H 9.279823 9.333726 7.032235 5.737965 5.863557 38 H 11.218085 10.984304 8.576765 7.390340 7.387661 39 H 13.432853 13.002691 10.603207 9.479043 9.310677 40 H 12.389260 11.395542 9.305719 8.417702 7.852840 41 H 9.921534 9.004399 6.888177 5.944425 5.410522 42 H 4.144099 2.666176 1.086697 2.175198 2.895933 43 H 3.901866 3.177172 1.093294 2.121455 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332755 0.000000 21 C 2.640374 3.725790 4.038867 3.620603 2.644910 22 C 3.104070 4.127111 4.621812 4.560529 3.864021 23 C 4.749553 5.578016 6.285440 6.595012 6.128440 24 C 4.827652 5.531227 5.927191 6.117644 5.736741 25 C 6.067592 6.585393 6.785200 7.002214 6.782405 26 C 7.181515 7.699382 8.009380 8.322475 8.109003 27 C 8.371973 8.778231 8.951773 9.268466 9.156076 28 C 8.607348 8.896331 8.841150 9.080327 9.073124 29 C 7.711475 7.960834 7.756799 7.893907 7.915897 30 C 6.402179 6.756084 6.652948 6.765571 6.684047 31 C 9.965194 10.178267 10.037293 10.281107 10.346924 32 H 5.610243 6.297523 7.014782 6.626681 5.763116 33 H 5.521691 6.145511 6.050644 4.955798 3.930041 34 H 1.082013 2.111381 3.399329 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326667 36 H 3.480049 4.378065 4.351431 3.677932 2.713039 37 H 5.576275 6.349168 7.144568 7.560249 7.137595 38 H 7.277499 7.886000 8.378698 8.743481 8.450269 39 H 9.256198 9.672178 9.917136 10.284057 10.163976 40 H 8.173762 8.321265 7.930619 7.993126 8.107895 41 H 5.810756 6.127044 5.869670 5.857395 5.794021 42 H 4.299658 5.241494 5.259013 4.250278 2.948860 43 H 4.684337 5.885553 6.293556 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476994 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611561 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508898 1.400121 27 C 7.277329 5.973775 4.413123 3.780040 2.421865 28 C 7.448265 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518876 4.950488 3.764434 2.421399 30 C 5.127035 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727470 6.624252 5.707287 4.231644 32 H 6.315488 7.332231 9.050953 9.467994 10.897963 33 H 5.015749 6.466227 8.799926 8.613825 9.790018 34 H 2.970575 3.095107 4.331108 4.712727 6.045256 35 H 4.853007 5.237633 6.648621 6.199362 6.863609 36 H 1.085218 2.126519 4.476676 3.905405 4.939783 37 H 4.931871 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741015 2.737981 2.161617 39 H 8.219779 6.866639 5.076042 4.654666 3.404963 40 H 6.946883 6.154675 5.889922 4.632302 3.404502 41 H 4.474338 3.737272 4.031200 2.675346 2.145878 42 H 2.759198 4.155278 6.490848 6.216821 7.364707 43 H 3.071434 4.103662 6.084781 6.131375 7.412035 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408949 1.386066 0.000000 31 C 3.720882 2.454435 1.435741 2.455466 3.722323 32 H 11.924736 13.243912 13.624988 12.745143 11.370444 33 H 11.060631 12.184807 12.180452 11.044695 9.796910 34 H 7.015382 8.278919 8.687604 7.934807 6.606695 35 H 8.041322 8.861629 8.658192 7.583837 6.612820 36 H 6.244964 7.312043 7.310647 6.236709 4.949893 37 H 2.926047 4.256372 5.285694 5.303285 4.303270 38 H 1.084509 2.131884 3.385319 3.870637 3.400576 39 H 2.147672 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148013 41 H 3.390702 3.870537 3.394039 2.146347 1.083397 42 H 8.609144 9.727338 9.769047 8.696784 7.431299 43 H 8.483074 9.704535 9.980938 9.093697 7.780721 31 32 33 34 35 31 C 0.000000 32 H 15.035417 0.000000 33 H 13.469358 4.163579 0.000000 34 H 10.076811 5.522976 6.069664 0.000000 35 H 9.764830 8.052991 7.048874 4.189958 0.000000 36 H 8.628111 6.888616 4.887021 3.979847 5.095560 37 H 6.626178 9.744001 9.777928 5.031111 7.448009 38 H 4.584322 11.783615 11.265955 6.951156 8.482799 39 H 2.673876 14.058061 13.157507 9.082861 9.814632 40 H 2.675496 13.214927 11.231963 8.519345 7.681466 41 H 4.599066 10.739714 8.923896 6.167920 5.861648 42 H 11.075916 5.193388 2.573586 4.777058 6.232659 43 H 11.342271 4.808159 3.534783 4.762617 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549637 0.000000 38 H 6.585494 2.283909 0.000000 39 H 8.303447 4.712076 2.456258 0.000000 40 H 6.566159 6.320940 4.954723 4.299458 0.000000 41 H 4.166684 4.772106 4.293532 4.954556 2.478843 42 H 2.497736 7.499057 8.825641 10.684801 8.972487 43 H 3.210383 6.966732 8.492529 10.558817 9.547207 41 42 43 41 H 0.000000 42 H 6.632649 0.000000 43 H 7.177204 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241849 0.0642005 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2895418714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2554467233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000056 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3060 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001570 -0.000000210 0.000000151 2 9 -0.000000260 -0.000001660 -0.000000026 3 9 -0.000001158 0.000000742 0.000000079 4 8 0.000000926 0.000000186 0.000000510 5 1 0.000001154 0.000000756 -0.000000032 6 7 -0.000000432 0.000001324 0.000000364 7 7 0.000000652 0.000001087 0.000000040 8 7 0.000000215 0.000001257 -0.000000156 9 7 0.000000136 0.000000067 0.000000026 10 7 -0.000000995 -0.000001030 0.000000184 11 6 0.000000979 0.000001155 -0.000000518 12 6 0.000000167 0.000001729 -0.000000297 13 6 0.000000329 0.000001376 0.000000157 14 6 0.000000436 0.000000365 -0.000000182 15 6 -0.000000489 0.000000379 0.000000264 16 6 0.000000368 -0.000000940 0.000000047 17 6 -0.000000416 -0.000001120 0.000000030 18 6 -0.000001533 -0.000000759 -0.000000022 19 6 -0.000001251 -0.000000926 0.000000051 20 6 -0.000000935 0.000000393 -0.000000369 21 6 -0.000000024 0.000000600 -0.000000325 22 6 -0.000000037 0.000000114 -0.000000144 23 6 0.000000810 -0.000000868 0.000000388 24 6 0.000000424 -0.000000384 -0.000000082 25 6 0.000000247 -0.000000720 -0.000000044 26 6 0.000000240 -0.000000960 0.000000474 27 6 0.000000425 -0.000001391 -0.000000127 28 6 -0.000000467 -0.000000465 0.000000328 29 6 -0.000000816 -0.000000578 -0.000000255 30 6 -0.000000260 0.000000229 0.000000325 31 6 -0.000000283 -0.000001254 -0.000000873 32 1 0.000000918 0.000000974 0.000000257 33 1 -0.000000656 0.000001575 -0.000000170 34 1 0.000000552 -0.000000361 0.000000056 35 1 -0.000001523 -0.000001447 -0.000000094 36 1 -0.000000432 0.000000607 -0.000000090 37 1 0.000001706 -0.000000678 -0.000000011 38 1 0.000001181 -0.000000605 0.000000196 39 1 0.000000749 -0.000001093 -0.000000065 40 1 -0.000001342 -0.000000578 -0.000000156 41 1 -0.000000987 -0.000000292 0.000000137 42 1 -0.000000238 0.000001476 -0.000000106 43 1 0.000000352 0.000001928 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000154 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 69 71 140 DE= 6.78D-11 DEPred=-3.19D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00265 0.00339 0.00543 0.01032 0.01188 Eigenvalues --- 0.01343 0.01395 0.01564 0.01731 0.01823 Eigenvalues --- 0.01898 0.01951 0.01963 0.02068 0.02102 Eigenvalues --- 0.02130 0.02155 0.02166 0.02201 0.02206 Eigenvalues --- 0.02216 0.02229 0.02273 0.02349 0.02378 Eigenvalues --- 0.02467 0.02525 0.02606 0.02657 0.03043 Eigenvalues --- 0.03545 0.04258 0.04703 0.05390 0.05548 Eigenvalues --- 0.05810 0.06205 0.06538 0.06952 0.07210 Eigenvalues --- 0.08133 0.08802 0.09308 0.10469 0.11998 Eigenvalues --- 0.13093 0.15290 0.15860 0.15869 0.15987 Eigenvalues --- 0.16000 0.16008 0.16044 0.16072 0.16256 Eigenvalues --- 0.16723 0.17576 0.19234 0.20967 0.21340 Eigenvalues --- 0.22025 0.22614 0.22915 0.23783 0.23883 Eigenvalues --- 0.24134 0.24692 0.24904 0.24999 0.25022 Eigenvalues --- 0.25394 0.25705 0.25976 0.26983 0.28283 Eigenvalues --- 0.29637 0.30149 0.31009 0.31262 0.32968 Eigenvalues --- 0.33343 0.33820 0.34387 0.34921 0.34999 Eigenvalues --- 0.35203 0.35323 0.35377 0.35413 0.35429 Eigenvalues --- 0.35509 0.35624 0.35723 0.35853 0.35924 Eigenvalues --- 0.36085 0.36677 0.37569 0.40411 0.42098 Eigenvalues --- 0.42559 0.43543 0.44419 0.45887 0.46607 Eigenvalues --- 0.47181 0.47621 0.48283 0.49512 0.50424 Eigenvalues --- 0.51096 0.51885 0.52587 0.52944 0.54218 Eigenvalues --- 0.55053 0.56583 0.58262 0.58655 0.61673 Eigenvalues --- 0.64252 0.68509 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.77015644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64571442D-03 Quartic linear search produced a step of -0.83814. Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 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2.09519 -0.00000 0.00000 -0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 -0.00000 0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 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-0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.635015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678165 5.265787 7.283561 2 9 0 -1.111018 8.029998 3.892764 3 9 0 3.897581 9.709776 3.962300 4 8 0 3.114816 5.645538 4.846763 5 1 0 3.305229 5.419892 3.914585 6 7 0 5.271703 7.433078 0.934581 7 7 0 4.407540 6.016283 2.458079 8 7 0 4.979578 7.079155 3.073181 9 7 0 2.051272 7.512396 8.467067 10 7 0 -0.486751 9.388453 15.400597 11 6 0 4.606388 6.279123 1.178543 12 6 0 5.483538 7.910207 2.148498 13 6 0 4.950062 7.183761 4.521718 14 6 0 3.545541 6.938750 5.042108 15 6 0 2.435111 8.036280 4.933706 16 6 0 1.072685 7.564831 4.587321 17 6 0 0.123241 8.443636 4.216083 18 6 0 0.363695 9.863859 4.398334 19 6 0 1.651376 10.255468 4.347532 20 6 0 2.672403 9.404202 4.442838 21 6 0 3.087070 7.561465 6.294307 22 6 0 2.307747 6.889521 7.353865 23 6 0 1.028127 5.482505 8.855836 24 6 0 1.325783 6.727930 9.335109 25 6 0 0.937903 7.282068 10.646776 26 6 0 0.400842 6.469996 11.652980 27 6 0 0.030699 7.006956 12.875392 28 6 0 0.199851 8.375815 13.111745 29 6 0 0.742319 9.196079 12.116974 30 6 0 1.107105 8.648734 10.896923 31 6 0 -0.179907 8.936373 14.377806 32 1 0 4.258770 5.613519 0.402112 33 1 0 5.981524 8.834245 2.400721 34 1 0 0.846881 6.508618 4.651951 35 1 0 -0.458176 10.489141 4.741343 36 1 0 3.722784 8.338678 6.706016 37 1 0 0.461486 4.693818 9.328491 38 1 0 0.278777 5.404580 11.491278 39 1 0 -0.383061 6.371473 13.650048 40 1 0 0.874000 10.256032 12.302701 41 1 0 1.528094 9.277142 10.121282 42 1 0 5.324952 8.165710 4.797661 43 1 0 5.599272 6.415126 4.949522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975418 5.283234 0.000000 4 O 2.854148 4.945042 4.232379 0.000000 5 H 3.744474 5.129948 4.330850 0.977819 0.000000 6 N 7.610533 7.060191 4.029721 4.811719 4.098825 7 N 5.594462 6.047136 4.020526 2.741241 1.921505 8 N 5.649330 6.218615 2.980171 2.945877 2.502910 9 N 2.566544 5.585001 5.341373 4.209856 5.164888 10 N 9.357858 11.604539 12.253989 11.762827 12.730163 11 C 6.846356 6.566681 4.474494 4.010244 3.149162 12 C 6.916841 6.822388 3.007256 4.245021 3.750435 13 C 4.691664 6.152105 2.793102 2.416591 2.487030 14 C 3.363036 4.918877 2.994746 1.376983 1.906827 15 C 3.710851 3.695759 2.425497 2.487008 2.939592 16 C 3.594707 2.338236 3.601594 2.814480 3.168215 17 C 4.682513 1.341278 3.989131 4.144470 4.399884 18 C 5.585215 2.406954 3.564017 5.056084 5.351213 19 C 5.789465 3.576360 2.343421 4.862340 5.128886 20 C 5.117098 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859101 3.272679 2.401443 3.208894 22 C 1.742937 4.996785 4.688723 2.912802 3.870843 23 C 1.715099 5.974758 7.074622 4.522556 5.441054 24 C 2.543793 6.103482 6.661278 4.951510 5.917030 25 C 3.990563 7.097475 7.702966 6.407600 7.375251 26 C 4.708874 8.058553 9.048199 7.373600 8.331923 27 C 6.083945 9.112504 10.084702 8.707704 9.671472 28 C 6.769447 9.318132 9.958163 9.179399 10.147345 29 C 6.299594 8.510713 8.758896 8.431551 9.386548 30 C 4.982652 7.373001 7.549938 7.046597 8.000638 31 C 8.200850 10.565253 11.211905 10.607807 11.575439 32 H 7.357634 6.845337 5.439184 4.589616 3.644749 33 H 7.422595 7.292267 2.747345 4.936496 4.594795 34 H 3.026720 2.593131 4.475467 2.434417 2.787922 35 H 6.189528 2.682103 4.492988 6.019791 6.367420 36 H 3.735865 5.601367 3.072204 3.328581 4.060265 37 H 2.447283 6.568865 8.109414 5.294508 6.158282 38 H 4.436489 8.158539 9.397657 7.228468 8.158794 39 H 6.782577 9.923971 11.104982 9.500523 10.454101 40 H 7.123271 8.923148 8.888348 9.048145 9.982966 41 H 4.915908 6.878569 6.613221 6.597483 7.520616 42 H 5.280938 6.500689 2.262599 3.352369 3.521167 43 H 4.705720 6.982302 3.837327 2.602950 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625578 6.152778 0.000000 10 N 15.692320 14.241994 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821264 15.423191 12 C 1.321408 2.200126 1.341515 7.201598 14.609849 13 C 3.610147 2.432270 1.452609 4.906808 12.360001 14 C 4.482831 2.875969 2.439846 3.780509 11.382386 15 C 4.939951 3.754943 3.294231 3.592551 10.950865 16 C 5.567012 4.248874 4.218093 4.001601 11.076298 17 C 6.188388 5.228560 5.172238 4.759766 11.240912 18 C 6.480342 5.909409 5.551304 4.993183 11.045318 19 C 5.720217 5.397885 4.773873 4.965374 11.291304 20 C 4.790570 4.292780 3.550333 4.489894 11.404077 21 C 5.789280 4.341413 3.766943 2.407524 9.951613 22 C 7.091382 5.398185 5.049643 1.301142 8.877149 23 C 9.195594 7.255112 7.183478 2.306171 7.770790 24 C 9.307867 7.569492 7.258465 1.376669 6.866863 25 C 10.636323 8.983059 8.586947 2.458409 5.391225 26 C 11.812574 10.040204 9.744170 3.736383 4.832168 27 C 13.047324 11.342776 10.980890 4.875604 3.509408 28 C 13.224817 11.694984 11.193744 5.074080 2.595323 29 C 12.193007 10.809218 10.209110 4.227288 3.511382 30 C 10.866000 9.435929 8.869643 2.843751 4.834319 31 C 14.584247 13.101583 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574513 16.177906 33 H 2.148647 3.228254 2.129892 7.348110 14.530743 34 H 5.852565 4.211147 4.460629 4.124711 11.207382 35 H 7.527448 6.992492 6.631737 5.388818 10.715971 36 H 6.043900 4.889518 4.045173 2.564760 9.716890 37 H 10.054823 8.032610 8.076626 3.348709 7.733642 38 H 11.852762 9.950857 9.786015 4.090291 5.633831 39 H 13.956592 12.179334 11.879766 5.838748 3.489605 40 H 12.511716 11.286185 10.589257 4.860617 3.493035 41 H 10.090127 8.811872 8.149823 2.474767 5.651828 42 H 3.932299 3.306860 2.067297 4.960679 12.152911 43 H 4.154911 2.790446 2.084614 5.115215 12.454129 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060498 3.615597 1.517734 0.000000 15 C 4.680096 4.131124 2.687285 1.565049 0.000000 16 C 5.075418 5.052006 3.896610 2.591105 1.482718 17 C 5.831842 5.769943 4.997890 3.828725 2.454723 18 C 6.420112 5.923792 5.313465 4.369765 2.813793 19 C 5.880978 5.002146 4.510771 3.882128 2.425415 20 C 4.915490 3.924092 3.181873 2.683272 1.472572 21 C 5.488512 4.801293 2.599129 1.471723 1.581687 22 C 6.617472 6.182499 3.884516 2.622742 2.681128 23 C 8.507607 8.410280 6.087728 4.796096 4.887174 24 C 8.803031 8.386422 6.042509 4.837522 4.723847 25 C 10.203486 9.658058 7.322802 6.191118 5.953960 26 C 11.288794 10.873968 8.488802 7.335699 7.193062 27 C 12.581055 12.067127 9.696147 8.585982 8.361284 28 C 12.892440 12.178955 9.888078 8.853126 8.484810 29 C 11.961979 11.113197 8.913049 7.937715 7.470610 30 C 10.597498 9.809869 7.586680 6.568780 6.139923 31 C 14.289512 13.516050 11.248587 10.248156 9.840707 32 H 1.080144 3.134436 4.462588 4.877960 5.452600 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123585 5.452551 4.160393 2.760435 2.221624 35 H 7.487830 6.976941 6.342146 5.359616 3.797978 36 H 5.964519 4.904571 2.758842 2.181698 2.211476 37 H 9.279820 9.333727 7.032226 5.737961 5.863564 38 H 11.218090 10.984318 8.576781 7.390346 7.387650 39 H 13.432854 13.002705 10.603227 9.479048 9.310655 40 H 12.389246 11.395551 9.305743 8.417702 7.852799 41 H 9.921522 9.004406 6.888195 5.944424 5.410486 42 H 4.144099 2.666177 1.086697 2.175198 2.895935 43 H 3.901871 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038873 3.620608 2.644913 22 C 3.104060 4.127107 4.621816 4.560533 3.864022 23 C 4.749556 5.578030 6.285463 6.595030 6.128450 24 C 4.827623 5.531200 5.927175 6.117635 5.736734 25 C 6.067546 6.585341 6.785159 7.002188 6.782388 26 C 7.181474 7.699334 8.009342 8.322452 8.108988 27 C 8.371922 8.778168 8.951719 9.268431 9.156055 28 C 8.607284 8.896250 8.841077 9.080279 9.073095 29 C 7.711406 7.960748 7.756719 7.893854 7.915864 30 C 6.402118 6.756010 6.652882 6.765527 6.684018 31 C 9.965125 10.178177 10.037210 10.281051 10.346889 32 H 5.610234 6.297502 7.014755 6.626653 5.763098 33 H 5.521714 6.145535 6.050667 4.955818 3.930061 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378069 4.351442 3.677943 2.713045 37 H 5.576287 6.349193 7.144601 7.560274 7.137610 38 H 7.277472 7.885969 8.378677 8.743469 8.450262 39 H 9.256150 9.672119 9.917086 10.284025 10.163957 40 H 8.173685 8.321166 7.930525 7.993062 8.107855 41 H 5.810691 6.126966 5.869598 5.857347 5.793989 42 H 4.299659 5.241495 5.259015 4.250278 2.948861 43 H 4.684336 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727469 6.624251 5.707286 4.231643 32 H 6.315483 7.332226 9.050948 9.467985 10.897952 33 H 5.015760 6.466237 8.799932 8.613838 9.790035 34 H 2.970566 3.095086 4.331097 4.712686 6.045200 35 H 4.853015 5.237639 6.648651 6.199347 6.863563 36 H 1.085218 2.126521 4.476676 3.905413 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741013 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404963 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216831 7.364725 43 H 3.071433 4.103663 6.084771 6.131388 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924730 13.243902 13.624972 12.745122 11.370425 33 H 11.060650 12.184827 12.180474 11.044716 9.796929 34 H 7.015330 8.278857 8.687531 7.934731 6.606625 35 H 8.041279 8.861567 8.658105 7.583741 6.612743 36 H 6.244975 7.312056 7.310664 6.236727 4.949910 37 H 2.926045 4.256371 5.285695 5.303288 4.303274 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727361 9.769074 8.696811 7.431322 43 H 8.483103 9.704570 9.980979 9.093737 7.780755 31 32 33 34 35 31 C 0.000000 32 H 15.035399 0.000000 33 H 13.469381 4.163579 0.000000 34 H 10.076733 5.522981 6.069690 0.000000 35 H 9.764730 8.052961 7.048895 4.189956 0.000000 36 H 8.628128 6.888612 4.887030 3.979839 5.095572 37 H 6.626178 9.743996 9.777932 5.031109 7.448052 38 H 4.584320 11.783616 11.265973 6.951118 8.482776 39 H 2.673877 14.058054 13.157528 9.082803 9.814574 40 H 2.675496 13.214901 11.231985 8.519262 7.681352 41 H 4.599064 10.739692 8.923915 6.167849 5.861566 42 H 11.075946 5.193387 2.573586 4.777060 6.232662 43 H 11.342316 4.808165 3.534776 4.762616 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585503 2.283903 0.000000 39 H 8.303459 4.712074 2.456257 0.000000 40 H 6.566178 6.320943 4.954723 4.299459 0.000000 41 H 4.166703 4.772110 4.293533 4.954556 2.478842 42 H 2.497735 7.499050 8.825657 10.684823 8.972517 43 H 3.210379 6.966715 8.492552 10.558853 9.547251 41 42 43 41 H 0.000000 42 H 6.632673 0.000000 43 H 7.177237 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905042012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564090345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000020 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000053 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1238 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001178 -0.000000161 -0.000000040 2 9 -0.000000453 -0.000001802 -0.000000051 3 9 -0.000001187 0.000000824 -0.000000025 4 8 0.000000970 0.000000386 0.000000059 5 1 0.000001127 0.000000497 0.000000064 6 7 -0.000000042 0.000001383 -0.000000002 7 7 0.000000796 0.000001029 0.000000061 8 7 0.000000194 0.000001300 -0.000000014 9 7 0.000000176 -0.000000080 0.000000130 10 7 -0.000000923 -0.000001034 0.000000109 11 6 0.000000643 0.000001154 -0.000000088 12 6 -0.000000166 0.000001586 -0.000000051 13 6 0.000000238 0.000001334 0.000000078 14 6 0.000000374 0.000000803 -0.000000020 15 6 -0.000000578 -0.000000011 -0.000000191 16 6 0.000000173 -0.000000622 0.000000111 17 6 -0.000000047 -0.000001216 0.000000129 18 6 -0.000001508 -0.000001099 -0.000000071 19 6 -0.000001275 -0.000000108 -0.000000082 20 6 -0.000000769 -0.000000155 -0.000000002 21 6 -0.000000085 0.000000529 -0.000000032 22 6 0.000000384 -0.000000013 -0.000000028 23 6 0.000001051 -0.000000557 0.000000124 24 6 0.000000477 -0.000000283 0.000000067 25 6 0.000000215 -0.000000541 -0.000000002 26 6 0.000000617 -0.000000788 0.000000104 27 6 0.000000412 -0.000000885 0.000000085 28 6 -0.000000409 -0.000000673 0.000000162 29 6 -0.000000879 -0.000000633 0.000000011 30 6 -0.000000514 -0.000000338 0.000000043 31 6 -0.000000442 -0.000001206 -0.000000501 32 1 0.000000953 0.000000914 0.000000096 33 1 -0.000000700 0.000001783 -0.000000092 34 1 0.000000566 -0.000000509 0.000000010 35 1 -0.000001503 -0.000001396 -0.000000093 36 1 -0.000000481 0.000000819 -0.000000068 37 1 0.000001526 -0.000000788 0.000000063 38 1 0.000001191 -0.000000790 0.000000122 39 1 0.000000743 -0.000001109 0.000000033 40 1 -0.000001370 -0.000000543 -0.000000117 41 1 -0.000000919 -0.000000239 -0.000000029 42 1 -0.000000301 0.000001504 -0.000000074 43 1 0.000000544 0.000001736 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000077 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 69 71 141 DE= -9.32D-11 DEPred=-5.64D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00272 0.00337 0.00542 0.01032 0.01279 Eigenvalues --- 0.01349 0.01388 0.01572 0.01739 0.01823 Eigenvalues --- 0.01897 0.01951 0.01966 0.02067 0.02102 Eigenvalues --- 0.02132 0.02156 0.02165 0.02201 0.02207 Eigenvalues --- 0.02217 0.02232 0.02277 0.02363 0.02379 Eigenvalues --- 0.02468 0.02525 0.02601 0.02663 0.03061 Eigenvalues --- 0.03571 0.04260 0.04699 0.05354 0.05561 Eigenvalues --- 0.05809 0.06208 0.06529 0.06942 0.07143 Eigenvalues --- 0.08132 0.08834 0.09336 0.10425 0.11921 Eigenvalues --- 0.13112 0.15323 0.15852 0.15865 0.15992 Eigenvalues --- 0.16002 0.16008 0.16048 0.16073 0.16244 Eigenvalues --- 0.16711 0.17570 0.19170 0.20929 0.21392 Eigenvalues --- 0.22026 0.22611 0.22915 0.23783 0.23886 Eigenvalues --- 0.24151 0.24674 0.24905 0.24998 0.25063 Eigenvalues --- 0.25363 0.25771 0.25977 0.27013 0.28320 Eigenvalues --- 0.29420 0.30166 0.30975 0.31227 0.32969 Eigenvalues --- 0.33338 0.33821 0.34388 0.34920 0.34999 Eigenvalues --- 0.35202 0.35322 0.35379 0.35413 0.35438 Eigenvalues --- 0.35515 0.35624 0.35705 0.35861 0.35951 Eigenvalues --- 0.36096 0.36671 0.37653 0.40631 0.42273 Eigenvalues --- 0.42561 0.43388 0.44385 0.45887 0.46608 Eigenvalues --- 0.47178 0.47603 0.48280 0.49510 0.50430 Eigenvalues --- 0.51188 0.51845 0.52578 0.52918 0.54177 Eigenvalues --- 0.54807 0.56580 0.58212 0.58501 0.61656 Eigenvalues --- 0.64248 0.68436 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.23579235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71719996D-03 Quartic linear search produced a step of -0.02799. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 -0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 -0.00000 0.00000 -0.00000 1.79359 A4 1.79269 0.00000 -0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 -0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 -0.00000 0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 -0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 -0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 -0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 -0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 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0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000018 0.000004 NO Predicted change in Energy=-2.239738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678142 5.265794 7.283556 2 9 0 -1.111006 8.029999 3.892724 3 9 0 3.897597 9.709777 3.962326 4 8 0 3.114813 5.645537 4.846769 5 1 0 3.305225 5.419891 3.914591 6 7 0 5.271696 7.433085 0.934588 7 7 0 4.407533 6.016286 2.458082 8 7 0 4.979578 7.079152 3.073187 9 7 0 2.051273 7.512394 8.467071 10 7 0 -0.486742 9.388449 15.400604 11 6 0 4.606377 6.279132 1.178547 12 6 0 5.483538 7.910206 2.148507 13 6 0 4.950063 7.183754 4.521725 14 6 0 3.545540 6.938749 5.042113 15 6 0 2.435111 8.036280 4.933704 16 6 0 1.072689 7.564832 4.587306 17 6 0 0.123250 8.443637 4.216056 18 6 0 0.363703 9.863859 4.398306 19 6 0 1.651385 10.255470 4.347519 20 6 0 2.672409 9.404201 4.442840 21 6 0 3.087063 7.561465 6.294308 22 6 0 2.307739 6.889523 7.353865 23 6 0 1.028110 5.482511 8.855833 24 6 0 1.325779 6.727931 9.335111 25 6 0 0.937904 7.282067 10.646781 26 6 0 0.400868 6.469991 11.652993 27 6 0 0.030728 7.006949 12.875407 28 6 0 0.199858 8.375812 13.111752 29 6 0 0.742302 9.196081 12.116973 30 6 0 1.107087 8.648737 10.896921 31 6 0 -0.179898 8.936368 14.377814 32 1 0 4.258752 5.613534 0.402114 33 1 0 5.981530 8.834241 2.400733 34 1 0 0.846883 6.508619 4.651936 35 1 0 -0.458172 10.489144 4.741302 36 1 0 3.722773 8.338681 6.706018 37 1 0 0.461463 4.693827 9.328486 38 1 0 0.278820 5.404571 11.491297 39 1 0 -0.383014 6.371462 13.650069 40 1 0 0.873966 10.256037 12.302694 41 1 0 1.528057 9.277150 10.121273 42 1 0 5.324959 8.165699 4.797671 43 1 0 5.599268 6.415113 4.949527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975410 5.283237 0.000000 4 O 2.854147 4.945039 4.232380 0.000000 5 H 3.744471 5.129935 4.330855 0.977819 0.000000 6 N 7.610530 7.060152 4.029723 4.811719 4.098826 7 N 5.594462 6.047107 4.020530 2.741242 1.921507 8 N 5.649331 6.218597 2.980174 2.945877 2.502911 9 N 2.566544 5.585031 5.341360 4.209853 5.164886 10 N 9.357857 11.604586 12.253974 11.762824 12.730160 11 C 6.846353 6.566640 4.474497 4.010245 3.149163 12 C 6.916840 6.822364 3.007259 4.245021 3.750436 13 C 4.691668 6.152100 2.793100 2.416590 2.487030 14 C 3.363037 4.918876 2.994742 1.376983 1.906826 15 C 3.710848 3.695757 2.425496 2.487007 2.939588 16 C 3.594705 2.338236 3.601596 2.814478 3.168206 17 C 4.682513 1.341278 3.989133 4.144468 4.399873 18 C 5.585214 2.406953 3.564018 5.056083 5.351204 19 C 5.789464 3.576362 2.343421 4.862341 5.128882 20 C 5.117093 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859106 3.272667 2.401441 3.208892 22 C 1.742937 4.996799 4.688712 2.912799 3.870840 23 C 1.715099 5.974778 7.074612 4.522554 5.441052 24 C 2.543793 6.103514 6.661266 4.951508 5.917027 25 C 3.990563 7.097516 7.702953 6.407597 7.375248 26 C 4.708875 8.058609 9.048187 7.373595 8.331919 27 C 6.083945 9.112562 10.084689 8.707700 9.671468 28 C 6.769447 9.318178 9.958149 9.179396 10.147342 29 C 6.299593 8.510744 8.758882 8.431550 9.386546 30 C 4.982651 7.373029 7.549924 7.046596 8.000637 31 C 8.200849 10.565301 11.211891 10.607804 11.575436 32 H 7.357629 6.845287 5.439186 4.589617 3.644750 33 H 7.422595 7.292249 2.747347 4.936496 4.594797 34 H 3.026719 2.593130 4.475470 2.434416 2.787912 35 H 6.189529 2.682101 4.492987 6.019790 6.367411 36 H 3.735867 5.601369 3.072183 3.328581 4.060264 37 H 2.447283 6.568882 8.109404 5.294507 6.158280 38 H 4.436491 8.158603 9.397645 7.228462 8.158789 39 H 6.782578 9.924037 11.104969 9.500518 10.454096 40 H 7.123269 8.923170 8.888334 9.048145 9.982965 41 H 4.915906 6.878580 6.613207 6.597484 7.520616 42 H 5.280941 6.500691 2.262596 3.352369 3.521167 43 H 4.705725 6.982296 3.837325 2.602945 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625575 6.152776 0.000000 10 N 15.692313 14.241990 13.681328 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423185 12 C 1.321408 2.200126 1.341515 7.201594 14.609844 13 C 3.610147 2.432270 1.452609 4.906807 12.359998 14 C 4.482827 2.875966 2.439845 3.780508 11.382385 15 C 4.939937 3.754933 3.294226 3.592558 10.950872 16 C 5.566989 4.248855 4.218082 4.001619 11.076318 17 C 6.188355 5.228535 5.172222 4.759792 11.240947 18 C 6.480308 5.909386 5.551291 4.993208 11.045354 19 C 5.720192 5.397870 4.773865 4.965389 11.291324 20 C 4.790555 4.292772 3.550328 4.489897 11.404082 21 C 5.789275 4.341411 3.766943 2.407523 9.951612 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195590 7.255111 7.183478 2.306171 7.770789 24 C 9.307861 7.569489 7.258463 1.376668 6.866862 25 C 10.636317 8.983057 8.586945 2.458409 5.391224 26 C 11.812566 10.040199 9.744164 3.736381 4.832167 27 C 13.047317 11.342772 10.980885 4.875602 3.509407 28 C 13.224810 11.694981 11.193741 5.074080 2.595322 29 C 12.193001 10.809217 10.209111 4.227290 3.511381 30 C 10.865995 9.435928 8.869645 2.843753 4.834318 31 C 14.584240 13.101580 12.564395 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177899 33 H 2.148646 3.228254 2.129892 7.348106 14.530738 34 H 5.852545 4.211130 4.460619 4.124728 11.207401 35 H 7.527412 6.992469 6.631724 5.388850 10.716020 36 H 6.043895 4.889516 4.045174 2.564756 9.716886 37 H 10.054820 8.032609 8.076627 3.348709 7.733640 38 H 11.852754 9.950851 9.786006 4.090287 5.633831 39 H 13.956584 12.179329 11.879758 5.838745 3.489605 40 H 12.511711 11.286185 10.589261 4.860620 3.493034 41 H 10.090123 8.811873 8.149828 2.474772 5.651827 42 H 3.932298 3.306860 2.067297 4.960678 12.152908 43 H 4.154914 2.790447 2.084614 5.115214 12.454126 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680082 4.131116 2.687287 1.565049 0.000000 16 C 5.075393 5.051991 3.896608 2.591104 1.482716 17 C 5.831807 5.769922 4.997886 3.828724 2.454722 18 C 6.420078 5.923771 5.313464 4.369765 2.813792 19 C 5.880955 5.002131 4.510772 3.882129 2.425416 20 C 4.915476 3.924084 3.181873 2.683270 1.472571 21 C 5.488507 4.801290 2.599132 1.471723 1.581687 22 C 6.617467 6.182496 3.884517 2.622742 2.681130 23 C 8.507604 8.410278 6.087729 4.796097 4.887176 24 C 8.803027 8.386418 6.042507 4.837522 4.723852 25 C 10.203481 9.658054 7.322800 6.191118 5.953967 26 C 11.288789 10.873961 8.488794 7.335696 7.193071 27 C 12.581050 12.067120 9.696140 8.585980 8.361293 28 C 12.892435 12.178950 9.888075 8.853125 8.484817 29 C 11.961974 11.113195 8.913053 7.937716 7.470616 30 C 10.597493 9.809868 7.586684 6.568782 6.139928 31 C 14.289506 13.516045 11.248584 10.248155 9.840714 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062490 4.430550 34 H 5.123563 5.452539 4.160391 2.760435 2.221623 35 H 7.487795 6.976921 6.342147 5.359617 3.797979 36 H 5.964515 4.904568 2.758847 2.181697 2.211475 37 H 9.279817 9.333726 7.032228 5.737961 5.863565 38 H 11.218084 10.984308 8.576768 7.390341 7.387659 39 H 13.432848 13.002696 10.603217 9.479044 9.310665 40 H 12.389242 11.395552 9.305750 8.417704 7.852803 41 H 9.921517 9.004408 6.888205 5.944428 5.410488 42 H 4.144099 2.666176 1.086697 2.175199 2.895941 43 H 3.901873 3.177170 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725795 4.038877 3.620611 2.644910 22 C 3.104068 4.127119 4.621827 4.560539 3.864021 23 C 4.749565 5.578044 6.285475 6.595037 6.128448 24 C 4.827640 5.531225 5.927198 6.117648 5.736736 25 C 6.067566 6.585373 6.785189 7.002205 6.782392 26 C 7.181501 7.699376 8.009383 8.322476 8.108995 27 C 8.371949 8.778211 8.951762 9.268456 9.156062 28 C 8.607305 8.896285 8.841113 9.080299 9.073099 29 C 7.711421 7.960772 7.756744 7.893867 7.915866 30 C 6.402130 6.756032 6.652904 6.765539 6.684020 31 C 9.965145 10.178212 10.037246 10.281071 10.346894 32 H 5.610204 6.297461 7.014715 6.626625 5.763082 33 H 5.521705 6.145520 6.050652 4.955807 3.930056 34 H 1.082012 2.111381 3.399327 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480047 4.378070 4.351443 3.677940 2.713037 37 H 5.576294 6.349205 7.144611 7.560279 7.137607 38 H 7.277502 7.886016 8.378721 8.743495 8.450269 39 H 9.256181 9.672168 9.917134 10.284053 10.163965 40 H 8.173695 8.321183 7.930543 7.993071 8.107856 41 H 5.810695 6.126974 5.869608 5.857350 5.793986 42 H 4.299662 5.241498 5.259021 4.250285 2.948866 43 H 4.684333 5.885547 6.293555 5.540446 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031939 2.508899 1.400121 27 C 7.277330 5.973775 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231642 32 H 6.315476 7.332220 9.050944 9.467980 10.897946 33 H 5.015758 6.466235 8.799931 8.613835 9.790031 34 H 2.970569 3.095095 4.331108 4.712703 6.045219 35 H 4.853022 5.237654 6.648668 6.199378 6.863604 36 H 1.085218 2.126521 4.476676 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741018 2.737982 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946886 6.154675 5.889920 4.632301 3.404502 41 H 4.474341 3.737273 4.031199 2.675347 2.145878 42 H 2.759203 4.155283 6.490847 6.216830 7.364723 43 H 3.071438 4.103666 6.084773 6.131387 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370419 33 H 11.060642 12.184820 12.180469 11.044716 9.796929 34 H 7.015357 8.278883 8.687551 7.934744 6.606637 35 H 8.041332 8.861623 8.658154 7.583777 6.612774 36 H 6.244968 7.312049 7.310660 6.236728 4.949911 37 H 2.926049 4.256373 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609155 9.727353 9.769072 8.696816 7.431327 43 H 8.483091 9.704559 9.980977 9.093744 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469376 4.163579 0.000000 34 H 10.076752 5.522954 6.069681 0.000000 35 H 9.764779 8.052918 7.048881 4.189955 0.000000 36 H 8.628124 6.888607 4.887028 3.979840 5.095577 37 H 6.626176 9.743992 9.777931 5.031117 7.448066 38 H 4.584320 11.783611 11.265962 6.951149 8.482834 39 H 2.673876 14.058050 13.157518 9.082833 9.814637 40 H 2.675495 13.214894 11.231988 8.519270 7.681379 41 H 4.599063 10.739684 8.923919 6.167852 5.861580 42 H 11.075943 5.193387 2.573586 4.777062 6.232670 43 H 11.342313 4.808168 3.534778 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283915 0.000000 39 H 8.303451 4.712078 2.456257 0.000000 40 H 6.566182 6.320938 4.954723 4.299458 0.000000 41 H 4.166709 4.772104 4.293532 4.954555 2.478841 42 H 2.497741 7.499052 8.825643 10.684812 8.972526 43 H 3.210390 6.966717 8.492533 10.558837 9.547264 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177253 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241865 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905861520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564909747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000021 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1669 528. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001243 -0.000000355 0.000000165 2 9 -0.000000042 -0.000001673 0.000000137 3 9 -0.000000939 0.000000805 -0.000000329 4 8 0.000001035 0.000000548 -0.000000179 5 1 0.000001078 0.000000456 0.000000130 6 7 0.000000283 0.000001338 0.000000138 7 7 0.000000592 0.000000912 -0.000000043 8 7 0.000000365 0.000001413 0.000000187 9 7 -0.000000089 0.000000084 -0.000000125 10 7 -0.000000824 -0.000001145 -0.000000064 11 6 0.000000594 0.000001137 0.000000029 12 6 -0.000000423 0.000001714 -0.000000395 13 6 0.000000273 0.000001398 -0.000000071 14 6 0.000000025 0.000000209 0.000000157 15 6 0.000000278 0.000000201 0.000000215 16 6 -0.000000152 -0.000000633 -0.000000063 17 6 -0.000000826 -0.000001412 -0.000000129 18 6 -0.000000889 -0.000000507 0.000000032 19 6 -0.000001594 -0.000000691 -0.000000027 20 6 -0.000001259 0.000000433 -0.000000100 21 6 0.000000080 0.000000646 -0.000000248 22 6 0.000000382 0.000000150 0.000000184 23 6 0.000001142 -0.000000539 0.000000085 24 6 0.000000434 -0.000000436 0.000000043 25 6 0.000000173 -0.000000567 -0.000000030 26 6 0.000000616 -0.000000778 0.000000007 27 6 0.000000224 -0.000001081 -0.000000056 28 6 -0.000000323 -0.000000856 -0.000000023 29 6 -0.000000598 -0.000000490 -0.000000168 30 6 -0.000000489 -0.000000414 -0.000000024 31 6 -0.000000756 -0.000000835 0.000000224 32 1 0.000000966 0.000000852 0.000000074 33 1 -0.000000688 0.000001841 0.000000001 34 1 0.000000514 -0.000000889 0.000000039 35 1 -0.000001518 -0.000001505 -0.000000034 36 1 -0.000000367 0.000000790 0.000000058 37 1 0.000001520 -0.000000778 0.000000136 38 1 0.000001101 -0.000000811 0.000000050 39 1 0.000000597 -0.000001090 0.000000050 40 1 -0.000001255 -0.000000498 -0.000000018 41 1 -0.000000747 -0.000000257 -0.000000001 42 1 -0.000000310 0.000001605 -0.000000026 43 1 0.000000572 0.000001709 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000118 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 69 71 142 DE= 5.32D-11 DEPred=-2.24D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00351 0.00536 0.01032 0.01170 Eigenvalues --- 0.01338 0.01397 0.01564 0.01719 0.01823 Eigenvalues --- 0.01896 0.01957 0.01964 0.02068 0.02102 Eigenvalues --- 0.02127 0.02154 0.02165 0.02200 0.02204 Eigenvalues --- 0.02214 0.02229 0.02278 0.02341 0.02379 Eigenvalues --- 0.02467 0.02524 0.02602 0.02657 0.03035 Eigenvalues --- 0.03535 0.04251 0.04586 0.05384 0.05523 Eigenvalues --- 0.05807 0.06220 0.06569 0.06955 0.07297 Eigenvalues --- 0.08146 0.08736 0.09298 0.10479 0.11896 Eigenvalues --- 0.13029 0.15321 0.15864 0.15873 0.15992 Eigenvalues --- 0.16000 0.16008 0.16049 0.16071 0.16257 Eigenvalues --- 0.16708 0.17574 0.19369 0.20849 0.21199 Eigenvalues --- 0.22026 0.22618 0.22915 0.23742 0.23878 Eigenvalues --- 0.24120 0.24607 0.24899 0.24997 0.25030 Eigenvalues --- 0.25367 0.25619 0.25976 0.26959 0.28395 Eigenvalues --- 0.29503 0.30169 0.31006 0.31089 0.32968 Eigenvalues --- 0.33320 0.33827 0.34369 0.34927 0.35000 Eigenvalues --- 0.35202 0.35320 0.35375 0.35412 0.35435 Eigenvalues --- 0.35514 0.35622 0.35731 0.35868 0.35893 Eigenvalues --- 0.36092 0.36670 0.37471 0.40331 0.42145 Eigenvalues --- 0.42560 0.43716 0.44291 0.45890 0.46603 Eigenvalues --- 0.47087 0.47594 0.48287 0.49254 0.50441 Eigenvalues --- 0.50630 0.51784 0.52606 0.52824 0.54210 Eigenvalues --- 0.54884 0.56579 0.58233 0.58694 0.61629 Eigenvalues --- 0.64253 0.68789 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.47761723D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32264 0.67736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 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-0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.854254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678157 5.265791 7.283558 2 9 0 -1.111015 8.030000 3.892756 3 9 0 3.897585 9.709775 3.962302 4 8 0 3.114816 5.645538 4.846766 5 1 0 3.305229 5.419892 3.914588 6 7 0 5.271702 7.433078 0.934583 7 7 0 4.407537 6.016284 2.458081 8 7 0 4.979578 7.079153 3.073183 9 7 0 2.051274 7.512396 8.467069 10 7 0 -0.486752 9.388451 15.400598 11 6 0 4.606384 6.279125 1.178545 12 6 0 5.483539 7.910205 2.148500 13 6 0 4.950063 7.183759 4.521720 14 6 0 3.545541 6.938750 5.042109 15 6 0 2.435112 8.036280 4.933704 16 6 0 1.072686 7.564832 4.587316 17 6 0 0.123243 8.443637 4.216077 18 6 0 0.363698 9.863860 4.398329 19 6 0 1.651379 10.255469 4.347529 20 6 0 2.672405 9.404201 4.442837 21 6 0 3.087067 7.561466 6.294306 22 6 0 2.307745 6.889523 7.353865 23 6 0 1.028122 5.482508 8.855834 24 6 0 1.325783 6.727931 9.335109 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400852 6.469994 11.652985 27 6 0 0.030709 7.006953 12.875396 28 6 0 0.199852 8.375813 13.111747 29 6 0 0.742313 9.196080 12.116973 30 6 0 1.107099 8.648735 10.896923 31 6 0 -0.179906 8.936371 14.377807 32 1 0 4.258763 5.613522 0.402114 33 1 0 5.981529 8.834241 2.400724 34 1 0 0.846882 6.508619 4.651945 35 1 0 -0.458174 10.489143 4.741336 36 1 0 3.722779 8.338682 6.706016 37 1 0 0.461478 4.693822 9.328488 38 1 0 0.278793 5.404577 11.491284 39 1 0 -0.383045 6.371468 13.650054 40 1 0 0.873986 10.256033 12.302698 41 1 0 1.528081 9.277145 10.121279 42 1 0 5.324954 8.165707 4.797663 43 1 0 5.599271 6.415123 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975416 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129947 4.330850 0.977819 0.000000 6 N 7.610531 7.060183 4.029718 4.811718 4.098825 7 N 5.594460 6.047129 4.020524 2.741240 1.921505 8 N 5.649329 6.218612 2.980170 2.945877 2.502910 9 N 2.566544 5.585009 5.341373 4.209854 5.164887 10 N 9.357857 11.604547 12.253990 11.762825 12.730161 11 C 6.846353 6.566671 4.474490 4.010244 3.149161 12 C 6.916840 6.822384 3.007255 4.245021 3.750435 13 C 4.691665 6.152105 2.793102 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710849 3.695758 2.425497 2.487008 2.939590 16 C 3.594705 2.338236 3.601594 2.814480 3.168214 17 C 4.682510 1.341278 3.989130 4.144471 4.399883 18 C 5.585211 2.406953 3.564017 5.056085 5.351212 19 C 5.789462 3.576360 2.343421 4.862340 5.128885 20 C 5.117095 4.062670 1.351057 3.806106 4.068690 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996787 4.688722 2.912801 3.870842 23 C 1.715099 5.974761 7.074621 4.522554 5.441052 24 C 2.543793 6.103490 6.661278 4.951509 5.917028 25 C 3.990563 7.097485 7.702966 6.407598 7.375250 26 C 4.708875 8.058568 9.048200 7.373597 8.331921 27 C 6.083945 9.112518 10.084702 8.707702 9.671470 28 C 6.769447 9.318141 9.958164 9.179397 10.147343 29 C 6.299593 8.510718 8.758898 8.431550 9.386547 30 C 4.982652 7.373006 7.549939 7.046596 8.000638 31 C 8.200849 10.565263 11.211906 10.607805 11.575438 32 H 7.357629 6.845324 5.439179 4.589615 3.644748 33 H 7.422595 7.292266 2.747346 4.936496 4.594796 34 H 3.026719 2.593131 4.475466 2.434418 2.787919 35 H 6.189524 2.682102 4.492988 6.019791 6.367419 36 H 3.735865 5.601365 3.072201 3.328581 4.060265 37 H 2.447283 6.568866 8.109412 5.294506 6.158280 38 H 4.436490 8.158557 9.397657 7.228465 8.158791 39 H 6.782577 9.923988 11.104982 9.500521 10.454098 40 H 7.123270 8.923149 8.888350 9.048145 9.982966 41 H 4.915907 6.878568 6.613223 6.597483 7.520616 42 H 5.280939 6.500691 2.262600 3.352369 3.521167 43 H 4.705721 6.982302 3.837327 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692318 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201598 14.609849 13 C 3.610147 2.432270 1.452609 4.906807 12.360000 14 C 4.482830 2.875967 2.439846 3.780509 11.382386 15 C 4.939946 3.754938 3.294229 3.592555 10.950868 16 C 5.567005 4.248867 4.218091 4.001608 11.076303 17 C 6.188381 5.228553 5.172235 4.759773 11.240919 18 C 6.480335 5.909403 5.551303 4.993189 11.045324 19 C 5.720212 5.397880 4.773872 4.965378 11.291309 20 C 4.790565 4.292776 3.550331 4.489897 11.404080 21 C 5.789279 4.341412 3.766943 2.407524 9.951613 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569489 7.258464 1.376669 6.866863 25 C 10.636321 8.983057 8.586946 2.458409 5.391225 26 C 11.812571 10.040201 9.744168 3.736382 4.832167 27 C 13.047322 11.342773 10.980888 4.875603 3.509407 28 C 13.224815 11.694982 11.193743 5.074080 2.595322 29 C 12.193006 10.809217 10.209111 4.227289 3.511381 30 C 10.866000 9.435928 8.869644 2.843752 4.834318 31 C 14.584245 13.101581 12.564397 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177902 33 H 2.148646 3.228254 2.129892 7.348110 14.530744 34 H 5.852558 4.211140 4.460626 4.124718 11.207388 35 H 7.527441 6.992486 6.631735 5.388825 10.715979 36 H 6.043899 4.889517 4.045174 2.564758 9.716888 37 H 10.054821 8.032607 8.076625 3.348709 7.733641 38 H 11.852759 9.950853 9.786012 4.090290 5.633831 39 H 13.956590 12.179331 11.879763 5.838747 3.489605 40 H 12.511716 11.286184 10.589259 4.860618 3.493034 41 H 10.090127 8.811872 8.149826 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960679 12.152911 43 H 4.154912 2.790447 2.084614 5.115213 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060496 3.615596 1.517734 0.000000 15 C 4.680090 4.131122 2.687286 1.565048 0.000000 16 C 5.075410 5.052002 3.896610 2.591105 1.482717 17 C 5.831833 5.769939 4.997890 3.828725 2.454723 18 C 6.420103 5.923789 5.313465 4.369765 2.813793 19 C 5.880972 5.002144 4.510771 3.882127 2.425415 20 C 4.915484 3.924090 3.181873 2.683271 1.472572 21 C 5.488510 4.801292 2.599130 1.471724 1.581687 22 C 6.617470 6.182498 3.884516 2.622742 2.681129 23 C 8.507604 8.410279 6.087727 4.796096 4.887175 24 C 8.803029 8.386421 6.042508 4.837522 4.723850 25 C 10.203483 9.658058 7.322801 6.191118 5.953963 26 C 11.288792 10.873966 8.488799 7.335698 7.193066 27 C 12.581052 12.067126 9.696144 8.585981 8.361288 28 C 12.892438 12.178954 9.888077 8.853126 8.484813 29 C 11.961977 11.113198 8.913051 7.937715 7.470613 30 C 10.597496 9.809870 7.586681 6.568781 6.139926 31 C 14.289509 13.516049 11.248586 10.248156 9.840710 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123576 5.452547 4.160393 2.760435 2.221623 35 H 7.487822 6.976939 6.342146 5.359616 3.797978 36 H 5.964518 4.904571 2.758844 2.181698 2.211476 37 H 9.279817 9.333726 7.032226 5.737960 5.863564 38 H 11.218087 10.984315 8.576776 7.390344 7.387654 39 H 13.432851 13.002703 10.603224 9.479046 9.310659 40 H 12.389245 11.395553 9.305745 8.417703 7.852802 41 H 9.921520 9.004409 6.888199 5.944425 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104062 4.127109 4.621817 4.560533 3.864022 23 C 4.749558 5.578031 6.285464 6.595030 6.128449 24 C 4.827629 5.531206 5.927180 6.117638 5.736736 25 C 6.067553 6.585349 6.785166 7.002192 6.782391 26 C 7.181483 7.699346 8.009353 8.322458 8.108992 27 C 8.371930 8.778179 8.951730 9.268438 9.156059 28 C 8.607291 8.896258 8.841085 9.080284 9.073098 29 C 7.711410 7.960752 7.756722 7.893856 7.915866 30 C 6.402122 6.756014 6.652886 6.765530 6.684021 31 C 9.965130 10.178184 10.037217 10.281056 10.346892 32 H 5.610223 6.297490 7.014744 6.626644 5.763091 33 H 5.521713 6.145534 6.050667 4.955818 3.930061 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351438 3.677939 2.713042 37 H 5.576287 6.349194 7.144601 7.560273 7.137609 38 H 7.277482 7.885982 8.378689 8.743477 8.450265 39 H 9.256160 9.672132 9.917098 10.284032 10.163961 40 H 8.173688 8.321168 7.930526 7.993063 8.107857 41 H 5.810692 6.126966 5.869598 5.857346 5.793990 42 H 4.299660 5.241496 5.259017 4.250280 2.948862 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315480 7.332222 9.050944 9.467982 10.897948 33 H 5.015760 6.466237 8.799932 8.613838 9.790036 34 H 2.970567 3.095089 4.331101 4.712693 6.045207 35 H 4.853014 5.237640 6.648652 6.199353 6.863571 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216831 7.364724 43 H 3.071434 4.103663 6.084770 6.131386 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624969 12.745119 11.370422 33 H 11.060648 12.184827 12.180475 11.044719 9.796932 34 H 7.015340 8.278866 8.687538 7.934735 6.606630 35 H 8.041292 8.861579 8.658114 7.583746 6.612747 36 H 6.244973 7.312054 7.310662 6.236727 4.949910 37 H 2.926047 4.256372 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609161 9.727359 9.769074 8.696814 7.431324 43 H 8.483097 9.704565 9.980977 9.093739 7.780757 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076739 5.522969 6.069688 0.000000 35 H 9.764738 8.052950 7.048896 4.189956 0.000000 36 H 8.628127 6.888610 4.887031 3.979840 5.095568 37 H 6.626177 9.743991 9.777932 5.031111 7.448051 38 H 4.584320 11.783612 11.265970 6.951129 8.482791 39 H 2.673876 14.058050 13.157526 9.082814 9.814589 40 H 2.675495 13.214898 11.231989 8.519265 7.681353 41 H 4.599063 10.739689 8.923919 6.167851 5.861564 42 H 11.075945 5.193387 2.573587 4.777061 6.232663 43 H 11.342314 4.808167 3.534776 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283908 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566180 6.320941 4.954723 4.299458 0.000000 41 H 4.166705 4.772108 4.293533 4.954555 2.478841 42 H 2.497738 7.499051 8.825653 10.684820 8.972521 43 H 3.210383 6.966715 8.492544 10.558846 9.547255 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177242 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906672438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565720704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000013 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3241 3191. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001161 -0.000000203 0.000000095 2 9 -0.000000269 -0.000001807 -0.000000016 3 9 -0.000001107 0.000000825 -0.000000003 4 8 0.000000984 0.000000482 0.000000051 5 1 0.000001087 0.000000479 0.000000046 6 7 -0.000000025 0.000001460 -0.000000056 7 7 0.000000780 0.000001023 0.000000014 8 7 0.000000260 0.000001323 -0.000000016 9 7 0.000000108 -0.000000014 -0.000000053 10 7 -0.000000849 -0.000001100 -0.000000036 11 6 0.000000583 0.000001079 0.000000053 12 6 -0.000000147 0.000001523 -0.000000005 13 6 0.000000167 0.000001383 -0.000000020 14 6 0.000000319 0.000000629 0.000000088 15 6 -0.000000224 0.000000137 -0.000000046 16 6 0.000000004 -0.000000636 0.000000049 17 6 -0.000000504 -0.000001041 -0.000000032 18 6 -0.000001171 -0.000001091 -0.000000095 19 6 -0.000001344 -0.000000308 -0.000000080 20 6 -0.000001021 0.000000163 -0.000000044 21 6 0.000000033 0.000000442 0.000000002 22 6 0.000000395 0.000000103 0.000000018 23 6 0.000001085 -0.000000526 0.000000041 24 6 0.000000475 -0.000000390 0.000000040 25 6 0.000000178 -0.000000511 0.000000037 26 6 0.000000674 -0.000000781 0.000000074 27 6 0.000000394 -0.000000821 0.000000073 28 6 -0.000000356 -0.000000835 0.000000023 29 6 -0.000000851 -0.000000601 0.000000017 30 6 -0.000000576 -0.000000413 -0.000000052 31 6 -0.000000617 -0.000001015 -0.000000067 32 1 0.000000938 0.000000883 0.000000017 33 1 -0.000000662 0.000001849 -0.000000063 34 1 0.000000518 -0.000000804 0.000000046 35 1 -0.000001522 -0.000001403 -0.000000096 36 1 -0.000000398 0.000000785 -0.000000043 37 1 0.000001492 -0.000000819 0.000000122 38 1 0.000001210 -0.000000868 0.000000079 39 1 0.000000731 -0.000001118 0.000000068 40 1 -0.000001360 -0.000000497 -0.000000091 41 1 -0.000000855 -0.000000215 -0.000000087 42 1 -0.000000314 0.000001561 -0.000000048 43 1 0.000000597 0.000001689 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000061 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 69 71 143 DE= -5.00D-11 DEPred=-4.85D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00281 0.00348 0.00559 0.01032 0.01314 Eigenvalues --- 0.01378 0.01438 0.01573 0.01750 0.01824 Eigenvalues --- 0.01897 0.01954 0.01974 0.02067 0.02103 Eigenvalues --- 0.02135 0.02158 0.02166 0.02201 0.02207 Eigenvalues --- 0.02218 0.02233 0.02281 0.02362 0.02380 Eigenvalues --- 0.02470 0.02527 0.02596 0.02666 0.03063 Eigenvalues --- 0.03610 0.04264 0.04778 0.05346 0.05576 Eigenvalues --- 0.05805 0.06222 0.06558 0.06948 0.07173 Eigenvalues --- 0.08140 0.08838 0.09351 0.10446 0.11958 Eigenvalues --- 0.13129 0.15374 0.15850 0.15866 0.15995 Eigenvalues --- 0.16003 0.16008 0.16055 0.16072 0.16234 Eigenvalues --- 0.16695 0.17573 0.19165 0.20932 0.21477 Eigenvalues --- 0.22027 0.22615 0.22915 0.23805 0.23888 Eigenvalues --- 0.24166 0.24658 0.24905 0.24999 0.25089 Eigenvalues --- 0.25298 0.25773 0.25979 0.27051 0.28431 Eigenvalues --- 0.29441 0.30182 0.30972 0.31145 0.33003 Eigenvalues --- 0.33356 0.33822 0.34386 0.34924 0.34999 Eigenvalues --- 0.35202 0.35325 0.35379 0.35413 0.35440 Eigenvalues --- 0.35520 0.35628 0.35703 0.35867 0.35993 Eigenvalues --- 0.36119 0.36668 0.37579 0.40575 0.42335 Eigenvalues --- 0.42560 0.43465 0.44445 0.45888 0.46611 Eigenvalues --- 0.47199 0.47625 0.48277 0.49510 0.50441 Eigenvalues --- 0.51005 0.51834 0.52582 0.52948 0.54177 Eigenvalues --- 0.54745 0.56580 0.58178 0.58497 0.61594 Eigenvalues --- 0.64251 0.68530 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.03289320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81372817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.207406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678134 5.265796 7.283555 2 9 0 -1.110999 8.029996 3.892705 3 9 0 3.897603 9.709777 3.962339 4 8 0 3.114813 5.645535 4.846772 5 1 0 3.305223 5.419891 3.914593 6 7 0 5.271691 7.433093 0.934591 7 7 0 4.407528 6.016290 2.458082 8 7 0 4.979577 7.079152 3.073190 9 7 0 2.051273 7.512394 8.467073 10 7 0 -0.486738 9.388449 15.400608 11 6 0 4.606369 6.279140 1.178547 12 6 0 5.483538 7.910208 2.148511 13 6 0 4.950064 7.183750 4.521727 14 6 0 3.545541 6.938747 5.042115 15 6 0 2.435112 8.036278 4.933703 16 6 0 1.072691 7.564830 4.587301 17 6 0 0.123254 8.443635 4.216043 18 6 0 0.363707 9.863857 4.398293 19 6 0 1.651388 10.255469 4.347514 20 6 0 2.672412 9.404200 4.442842 21 6 0 3.087061 7.561463 6.294310 22 6 0 2.307736 6.889522 7.353866 23 6 0 1.028104 5.482513 8.855833 24 6 0 1.325777 6.727932 9.335112 25 6 0 0.937904 7.282068 10.646783 26 6 0 0.400876 6.469989 11.652998 27 6 0 0.030737 7.006948 12.875412 28 6 0 0.199860 8.375811 13.111755 29 6 0 0.742297 9.196082 12.116972 30 6 0 1.107080 8.648739 10.896920 31 6 0 -0.179895 8.936368 14.377817 32 1 0 4.258741 5.613547 0.402113 33 1 0 5.981533 8.834240 2.400739 34 1 0 0.846884 6.508617 4.651930 35 1 0 -0.458171 10.489142 4.741282 36 1 0 3.722771 8.338681 6.706019 37 1 0 0.461453 4.693830 9.328485 38 1 0 0.278834 5.404569 11.491304 39 1 0 -0.382999 6.371459 13.650077 40 1 0 0.873956 10.256039 12.302692 41 1 0 1.528045 9.277152 10.121270 42 1 0 5.324963 8.165694 4.797676 43 1 0 5.599267 6.415106 4.949527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975407 5.283239 0.000000 4 O 2.854148 4.945036 4.232380 0.000000 5 H 3.744472 5.129926 4.330856 0.977819 0.000000 6 N 7.610530 7.060133 4.029723 4.811719 4.098828 7 N 5.594463 6.047090 4.020529 2.741242 1.921508 8 N 5.649333 6.218588 2.980175 2.945878 2.502912 9 N 2.566544 5.585044 5.341354 4.209853 5.164885 10 N 9.357857 11.604607 12.253967 11.762824 12.730160 11 C 6.846353 6.566617 4.474496 4.010245 3.149165 12 C 6.916841 6.822352 3.007259 4.245022 3.750438 13 C 4.691670 6.152097 2.793099 2.416590 2.487030 14 C 3.363038 4.918875 2.994740 1.376983 1.906826 15 C 3.710847 3.695757 2.425496 2.487007 2.939585 16 C 3.594705 2.338236 3.601597 2.814476 3.168201 17 C 4.682514 1.341278 3.989134 4.144466 4.399866 18 C 5.585214 2.406953 3.564018 5.056081 5.351198 19 C 5.789464 3.576362 2.343421 4.862341 5.128879 20 C 5.117092 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859109 3.272662 2.401441 3.208891 22 C 1.742937 4.996806 4.688707 2.912799 3.870840 23 C 1.715099 5.974786 7.074608 4.522555 5.441052 24 C 2.543793 6.103527 6.661260 4.951508 5.917027 25 C 3.990563 7.097532 7.702946 6.407597 7.375248 26 C 4.708875 8.058631 9.048181 7.373595 8.331918 27 C 6.083945 9.112585 10.084682 8.707699 9.671468 28 C 6.769446 9.318198 9.958142 9.179396 10.147342 29 C 6.299592 8.510760 8.758875 8.431550 9.386546 30 C 4.982651 7.373042 7.549917 7.046596 8.000637 31 C 8.200849 10.565322 11.211884 10.607804 11.575436 32 H 7.357629 6.845259 5.439185 4.589617 3.644752 33 H 7.422596 7.292242 2.747348 4.936497 4.594799 34 H 3.026719 2.593130 4.475471 2.434414 2.787906 35 H 6.189531 2.682101 4.492987 6.019789 6.367405 36 H 3.735868 5.601371 3.072174 3.328581 4.060264 37 H 2.447283 6.568889 8.109400 5.294508 6.158281 38 H 4.436490 8.158627 9.397639 7.228461 8.158787 39 H 6.782578 9.924063 11.104963 9.500518 10.454096 40 H 7.123269 8.923182 8.888326 9.048145 9.982965 41 H 4.915906 6.878588 6.613199 6.597484 7.520616 42 H 5.280943 6.500692 2.262595 3.352368 3.521168 43 H 4.705729 6.982293 3.837324 2.602943 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625574 6.152775 0.000000 10 N 15.692309 14.241989 13.681326 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821256 15.423182 12 C 1.321408 2.200126 1.341515 7.201592 14.609841 13 C 3.610147 2.432270 1.452609 4.906807 12.359998 14 C 4.482826 2.875965 2.439845 3.780508 11.382384 15 C 4.939931 3.754927 3.294223 3.592560 10.950875 16 C 5.566978 4.248844 4.218077 4.001625 11.076327 17 C 6.188338 5.228520 5.172214 4.759802 11.240963 18 C 6.480290 5.909372 5.551283 4.993218 11.045370 19 C 5.720178 5.397860 4.773859 4.965394 11.291333 20 C 4.790547 4.292765 3.550325 4.489898 11.404083 21 C 5.789272 4.341409 3.766942 2.407523 9.951612 22 C 7.091374 5.398181 5.049642 1.301142 8.877149 23 C 9.195590 7.255112 7.183479 2.306171 7.770789 24 C 9.307859 7.569489 7.258463 1.376668 6.866862 25 C 10.636314 8.983056 8.586944 2.458409 5.391224 26 C 11.812564 10.040198 9.744162 3.736380 4.832167 27 C 13.047314 11.342771 10.980883 4.875602 3.509408 28 C 13.224807 11.694980 11.193740 5.074080 2.595322 29 C 12.192998 10.809216 10.209111 4.227291 3.511380 30 C 10.865992 9.435927 8.869645 2.843754 4.834318 31 C 14.584236 13.101579 12.564394 6.476319 1.159582 32 H 2.149500 2.100322 3.130855 8.574504 16.177896 33 H 2.148646 3.228254 2.129892 7.348104 14.530735 34 H 5.852536 4.211121 4.460614 4.124734 11.207410 35 H 7.527393 6.992455 6.631717 5.388864 10.716042 36 H 6.043892 4.889515 4.045174 2.564755 9.716884 37 H 10.054820 8.032611 8.076628 3.348709 7.733640 38 H 11.852751 9.950849 9.786003 4.090285 5.633832 39 H 13.956581 12.179328 11.879756 5.838745 3.489606 40 H 12.511707 11.286184 10.589261 4.860621 3.493033 41 H 10.090119 8.811872 8.149829 2.474774 5.651827 42 H 3.932298 3.306860 2.067298 4.960677 12.152907 43 H 4.154915 2.790447 2.084614 5.115216 12.454128 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060492 3.615593 1.517734 0.000000 15 C 4.680074 4.131113 2.687288 1.565049 0.000000 16 C 5.075380 5.051985 3.896607 2.591104 1.482716 17 C 5.831787 5.769911 4.997884 3.828724 2.454722 18 C 6.420058 5.923761 5.313463 4.369765 2.813792 19 C 5.880940 5.002123 4.510773 3.882129 2.425417 20 C 4.915466 3.924079 3.181874 2.683270 1.472571 21 C 5.488504 4.801288 2.599134 1.471723 1.581688 22 C 6.617465 6.182495 3.884518 2.622742 2.681131 23 C 8.507604 8.410278 6.087730 4.796098 4.887176 24 C 8.803025 8.386417 6.042508 4.837521 4.723854 25 C 10.203479 9.658052 7.322800 6.191117 5.953968 26 C 11.288788 10.873958 8.488792 7.335695 7.193073 27 C 12.581048 12.067117 9.696138 8.585979 8.361296 28 C 12.892432 12.178948 9.888075 8.853125 8.484820 29 C 11.961971 11.113193 8.913054 7.937716 7.470617 30 C 10.597490 9.809866 7.586686 6.568782 6.139929 31 C 14.289503 13.516042 11.248584 10.248155 9.840716 32 H 1.080144 3.134436 4.462588 4.877954 5.452574 33 H 3.148550 1.079562 2.878652 4.062490 4.430548 34 H 5.123551 5.452534 4.160390 2.760435 2.221623 35 H 7.487774 6.976910 6.342147 5.359618 3.797980 36 H 5.964512 4.904567 2.758849 2.181697 2.211474 37 H 9.279818 9.333726 7.032229 5.737962 5.863565 38 H 11.218083 10.984304 8.576763 7.390339 7.387662 39 H 13.432847 13.002693 10.603214 9.479042 9.310668 40 H 12.389239 11.395550 9.305753 8.417705 7.852804 41 H 9.921514 9.004407 6.888209 5.944429 5.410488 42 H 4.144099 2.666176 1.086697 2.175199 2.895944 43 H 3.901874 3.177171 1.093293 2.121453 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451917 0.000000 19 C 2.762594 2.373862 1.346872 0.000000 20 C 2.441978 2.733556 2.354440 1.332755 0.000000 21 C 2.640374 3.725798 4.038880 3.620613 2.644909 22 C 3.104072 4.127125 4.621832 4.560543 3.864021 23 C 4.749569 5.578050 6.285480 6.595039 6.128448 24 C 4.827646 5.531235 5.927208 6.117653 5.736736 25 C 6.067573 6.585385 6.785202 7.002212 6.782392 26 C 7.181511 7.699393 8.009399 8.322484 8.108996 27 C 8.371958 8.778228 8.951778 9.268465 9.156063 28 C 8.607314 8.896300 8.841128 9.080307 9.073100 29 C 7.711427 7.960783 7.756756 7.893873 7.915866 30 C 6.402136 6.756041 6.652914 6.765544 6.684019 31 C 9.965154 10.178228 10.037262 10.281080 10.346895 32 H 5.610188 6.297437 7.014691 6.626607 5.763071 33 H 5.521701 6.145513 6.050645 4.955802 3.930054 34 H 1.082012 2.111381 3.399327 3.844319 3.429383 35 H 3.304368 2.190441 1.088166 2.158679 3.326667 36 H 3.480048 4.378072 4.351445 3.677941 2.713035 37 H 5.576296 6.349210 7.144615 7.560281 7.137607 38 H 7.277513 7.886034 8.378738 8.743505 8.450271 39 H 9.256192 9.672187 9.917152 10.284063 10.163967 40 H 8.173700 8.321193 7.930553 7.993076 8.107855 41 H 5.810698 6.126980 5.869614 5.857352 5.793985 42 H 4.299664 5.241500 5.259024 4.250289 2.948870 43 H 4.684331 5.885545 6.293555 5.540447 4.214012 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031939 2.508899 1.400121 27 C 7.277329 5.973774 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212488 4.271561 2.795903 29 C 6.486394 5.518877 4.950486 3.764434 2.421399 30 C 5.127038 4.133963 3.767925 2.485271 1.399635 31 C 8.826463 7.727468 6.624249 5.707286 4.231643 32 H 6.315473 7.332217 9.050943 9.467978 10.897944 33 H 5.015757 6.466234 8.799931 8.613834 9.790029 34 H 2.970570 3.095098 4.331112 4.712709 6.045227 35 H 4.853026 5.237662 6.648675 6.199391 6.863620 36 H 1.085218 2.126521 4.476676 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288647 4.841479 2.741019 2.737981 2.161617 39 H 8.219778 6.866638 5.076043 4.654665 3.404962 40 H 6.946887 6.154676 5.889919 4.632301 3.404501 41 H 4.474343 3.737274 4.031198 2.675347 2.145878 42 H 2.759204 4.155283 6.490847 6.216830 7.364722 43 H 3.071442 4.103668 6.084775 6.131389 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624963 12.745112 11.370415 33 H 11.060638 12.184816 12.180467 11.044714 9.796928 34 H 7.015367 8.278893 8.687559 7.934750 6.606642 35 H 8.041353 8.861646 8.658174 7.583794 6.612788 36 H 6.244965 7.312047 7.310659 6.236728 4.949911 37 H 2.926050 4.256374 5.285693 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609151 9.727350 9.769071 8.696817 7.431329 43 H 8.483090 9.704558 9.980978 9.093748 7.780768 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469373 4.163579 0.000000 34 H 10.076761 5.522940 6.069679 0.000000 35 H 9.764801 8.052892 7.048874 4.189955 0.000000 36 H 8.628123 6.888604 4.887026 3.979841 5.095581 37 H 6.626176 9.743993 9.777931 5.031120 7.448071 38 H 4.584320 11.783611 11.265957 6.951160 8.482856 39 H 2.673876 14.058049 13.157514 9.082845 9.814661 40 H 2.675495 13.214889 11.231987 8.519275 7.681394 41 H 4.599063 10.739679 8.923918 6.167855 5.861590 42 H 11.075942 5.193386 2.573586 4.777063 6.232674 43 H 11.342315 4.808169 3.534778 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585488 2.283918 0.000000 39 H 8.303448 4.712079 2.456258 0.000000 40 H 6.566182 6.320936 4.954723 4.299458 0.000000 41 H 4.166711 4.772102 4.293532 4.954556 2.478842 42 H 2.497743 7.499053 8.825637 10.684807 8.972529 43 H 3.210396 6.966720 8.492528 10.558834 9.547270 41 42 43 41 H 0.000000 42 H 6.632690 0.000000 43 H 7.177261 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241865 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906356787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565404938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000018 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3332 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001262 -0.000000376 0.000000126 2 9 -0.000000065 -0.000001648 0.000000133 3 9 -0.000000970 0.000000784 -0.000000347 4 8 0.000001106 0.000000544 -0.000000194 5 1 0.000001061 0.000000467 0.000000153 6 7 0.000000356 0.000001306 0.000000187 7 7 0.000000530 0.000000906 -0.000000061 8 7 0.000000425 0.000001419 0.000000241 9 7 -0.000000096 0.000000037 -0.000000052 10 7 -0.000000836 -0.000001159 -0.000000053 11 6 0.000000610 0.000001135 0.000000024 12 6 -0.000000528 0.000001786 -0.000000504 13 6 0.000000301 0.000001416 -0.000000051 14 6 -0.000000097 0.000000112 0.000000115 15 6 0.000000289 0.000000370 0.000000241 16 6 -0.000000136 -0.000000625 -0.000000068 17 6 -0.000000711 -0.000001604 -0.000000079 18 6 -0.000000942 -0.000000374 0.000000045 19 6 -0.000001545 -0.000000719 -0.000000015 20 6 -0.000001264 0.000000291 -0.000000108 21 6 0.000000100 0.000000664 -0.000000371 22 6 0.000000320 0.000000202 0.000000156 23 6 0.000001150 -0.000000529 0.000000116 24 6 0.000000415 -0.000000401 0.000000071 25 6 0.000000206 -0.000000593 -0.000000030 26 6 0.000000589 -0.000000763 -0.000000046 27 6 0.000000248 -0.000001244 -0.000000068 28 6 -0.000000303 -0.000000859 -0.000000061 29 6 -0.000000563 -0.000000415 -0.000000302 30 6 -0.000000451 -0.000000440 0.000000004 31 6 -0.000000783 -0.000000770 0.000000297 32 1 0.000000985 0.000000856 0.000000109 33 1 -0.000000696 0.000001808 0.000000012 34 1 0.000000535 -0.000000782 0.000000044 35 1 -0.000001542 -0.000001509 -0.000000024 36 1 -0.000000364 0.000000744 0.000000073 37 1 0.000001533 -0.000000753 0.000000122 38 1 0.000001102 -0.000000770 0.000000081 39 1 0.000000598 -0.000001092 0.000000069 40 1 -0.000001275 -0.000000487 -0.000000010 41 1 -0.000000795 -0.000000262 0.000000029 42 1 -0.000000329 0.000001589 -0.000000027 43 1 0.000000570 0.000001737 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 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 0.000000504 RMS 0.000000124 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 69 71 144 DE= 4.68D-11 DEPred=-2.21D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00270 0.00367 0.00553 0.01031 0.01317 Eigenvalues --- 0.01344 0.01413 0.01571 0.01732 0.01824 Eigenvalues --- 0.01895 0.01960 0.01977 0.02067 0.02103 Eigenvalues --- 0.02132 0.02156 0.02165 0.02201 0.02205 Eigenvalues --- 0.02216 0.02230 0.02282 0.02348 0.02380 Eigenvalues --- 0.02469 0.02526 0.02600 0.02661 0.03055 Eigenvalues --- 0.03586 0.04250 0.04652 0.05370 0.05542 Eigenvalues --- 0.05804 0.06226 0.06581 0.06957 0.07301 Eigenvalues --- 0.08151 0.08765 0.09320 0.10475 0.11891 Eigenvalues --- 0.13055 0.15382 0.15863 0.15867 0.15997 Eigenvalues --- 0.16000 0.16007 0.16056 0.16071 0.16243 Eigenvalues --- 0.16702 0.17570 0.19343 0.20886 0.21317 Eigenvalues --- 0.22027 0.22624 0.22915 0.23779 0.23878 Eigenvalues --- 0.24136 0.24606 0.24898 0.24998 0.25052 Eigenvalues --- 0.25314 0.25690 0.25978 0.27014 0.28529 Eigenvalues --- 0.29432 0.30184 0.30974 0.31080 0.32998 Eigenvalues --- 0.33341 0.33825 0.34368 0.34930 0.35000 Eigenvalues --- 0.35202 0.35323 0.35377 0.35413 0.35439 Eigenvalues --- 0.35519 0.35627 0.35717 0.35870 0.35959 Eigenvalues --- 0.36114 0.36669 0.37423 0.40280 0.42194 Eigenvalues --- 0.42560 0.43706 0.44375 0.45889 0.46607 Eigenvalues --- 0.47140 0.47590 0.48286 0.49245 0.50430 Eigenvalues --- 0.50590 0.51796 0.52613 0.52854 0.54225 Eigenvalues --- 0.54791 0.56579 0.58219 0.58648 0.61574 Eigenvalues --- 0.64253 0.68824 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.61779702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28379 0.71621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 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0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.143069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678159 5.265789 7.283561 2 9 0 -1.111009 8.030003 3.892746 3 9 0 3.897595 9.709774 3.962315 4 8 0 3.114814 5.645536 4.846767 5 1 0 3.305224 5.419892 3.914588 6 7 0 5.271693 7.433084 0.934583 7 7 0 4.407527 6.016288 2.458078 8 7 0 4.979576 7.079152 3.073182 9 7 0 2.051276 7.512394 8.467070 10 7 0 -0.486760 9.388454 15.400595 11 6 0 4.606371 6.279133 1.178542 12 6 0 5.483538 7.910204 2.148501 13 6 0 4.950064 7.183753 4.521720 14 6 0 3.545542 6.938748 5.042111 15 6 0 2.435114 8.036280 4.933707 16 6 0 1.072690 7.564833 4.587316 17 6 0 0.123249 8.443639 4.216072 18 6 0 0.363705 9.863862 4.398322 19 6 0 1.651386 10.255470 4.347527 20 6 0 2.672411 9.404201 4.442841 21 6 0 3.087069 7.561463 6.294308 22 6 0 2.307747 6.889521 7.353867 23 6 0 1.028124 5.482506 8.855837 24 6 0 1.325785 6.727929 9.335111 25 6 0 0.937905 7.282067 10.646779 26 6 0 0.400863 6.469992 11.652990 27 6 0 0.030718 7.006952 12.875401 28 6 0 0.199849 8.375814 13.111747 29 6 0 0.742300 9.196082 12.116969 30 6 0 1.107088 8.648737 10.896919 31 6 0 -0.179912 8.936372 14.377806 32 1 0 4.258743 5.613536 0.402110 33 1 0 5.981532 8.834238 2.400727 34 1 0 0.846883 6.508621 4.651946 35 1 0 -0.458168 10.489146 4.741324 36 1 0 3.722783 8.338678 6.706018 37 1 0 0.461481 4.693820 9.328491 38 1 0 0.278814 5.404573 11.491294 39 1 0 -0.383028 6.371465 13.650062 40 1 0 0.873964 10.256038 12.302690 41 1 0 1.528063 9.277148 10.121272 42 1 0 5.324960 8.165699 4.797666 43 1 0 5.599270 6.415113 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975414 5.283236 0.000000 4 O 2.854146 4.945040 4.232379 0.000000 5 H 3.744471 5.129938 4.330851 0.977819 0.000000 6 N 7.610531 7.060165 4.029718 4.811719 4.098826 7 N 5.594460 6.047112 4.020523 2.741241 1.921505 8 N 5.649329 6.218603 2.980171 2.945877 2.502911 9 N 2.566544 5.585016 5.341366 4.209854 5.164886 10 N 9.357857 11.604553 12.253981 11.762825 12.730160 11 C 6.846352 6.566649 4.474490 4.010244 3.149163 12 C 6.916840 6.822374 3.007256 4.245022 3.750436 13 C 4.691664 6.152102 2.793100 2.416591 2.487030 14 C 3.363035 4.918876 2.994743 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939588 16 C 3.594709 2.338236 3.601595 2.814478 3.168208 17 C 4.682518 1.341278 3.989132 4.144469 4.399875 18 C 5.585219 2.406953 3.564018 5.056083 5.351206 19 C 5.789467 3.576361 2.343421 4.862340 5.128882 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859104 3.272672 2.401442 3.208892 22 C 1.742937 4.996793 4.688717 2.912800 3.870841 23 C 1.715099 5.974772 7.074617 4.522554 5.441052 24 C 2.543793 6.103499 6.661271 4.951508 5.917027 25 C 3.990563 7.097494 7.702959 6.407598 7.375249 26 C 4.708875 8.058584 9.048193 7.373596 8.331920 27 C 6.083945 9.112533 10.084695 8.707701 9.671469 28 C 6.769447 9.318149 9.958156 9.179397 10.147342 29 C 6.299593 8.510718 8.758889 8.431550 9.386546 30 C 4.982652 7.373006 7.549931 7.046596 8.000637 31 C 8.200849 10.565269 11.211898 10.607805 11.575437 32 H 7.357629 6.845297 5.439178 4.589616 3.644749 33 H 7.422595 7.292260 2.747348 4.936497 4.594797 34 H 3.026722 2.593131 4.475468 2.434416 2.787914 35 H 6.189534 2.682102 4.492988 6.019790 6.367413 36 H 3.735865 5.601367 3.072193 3.328581 4.060265 37 H 2.447283 6.568878 8.109409 5.294506 6.158279 38 H 4.436490 8.158579 9.397651 7.228464 8.158790 39 H 6.782577 9.924007 11.104975 9.500520 10.454097 40 H 7.123270 8.923144 8.888340 9.048145 9.982965 41 H 4.915907 6.878561 6.613214 6.597483 7.520615 42 H 5.280938 6.500691 2.262598 3.352369 3.521167 43 H 4.705720 6.982298 3.837326 2.602946 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625575 6.152777 0.000000 10 N 15.692315 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609848 13 C 3.610147 2.432270 1.452609 4.906809 12.360004 14 C 4.482829 2.875966 2.439846 3.780509 11.382386 15 C 4.939941 3.754932 3.294227 3.592554 10.950866 16 C 5.566996 4.248857 4.218086 4.001609 11.076303 17 C 6.188365 5.228539 5.172227 4.759779 11.240923 18 C 6.480318 5.909389 5.551295 4.993196 11.045330 19 C 5.720198 5.397869 4.773866 4.965381 11.291311 20 C 4.790558 4.292769 3.550328 4.489896 11.404077 21 C 5.789276 4.341410 3.766943 2.407524 9.951613 22 C 7.091378 5.398181 5.049643 1.301142 8.877149 23 C 9.195591 7.255109 7.183477 2.306171 7.770789 24 C 9.307863 7.569488 7.258464 1.376669 6.866863 25 C 10.636319 8.983056 8.586946 2.458409 5.391224 26 C 11.812569 10.040200 9.744167 3.736382 4.832167 27 C 13.047319 11.342772 10.980888 4.875603 3.509407 28 C 13.224812 11.694981 11.193744 5.074080 2.595322 29 C 12.193003 10.809216 10.209112 4.227290 3.511381 30 C 10.865997 9.435927 8.869646 2.843753 4.834318 31 C 14.584242 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177897 33 H 2.148646 3.228254 2.129892 7.348110 14.530745 34 H 5.852552 4.211133 4.460622 4.124718 11.207386 35 H 7.527423 6.992472 6.631728 5.388835 10.715988 36 H 6.043897 4.889516 4.045174 2.564758 9.716890 37 H 10.054820 8.032607 8.076626 3.348709 7.733640 38 H 11.852757 9.950852 9.786009 4.090288 5.633831 39 H 13.956587 12.179330 11.879761 5.838746 3.489605 40 H 12.511712 11.286183 10.589262 4.860619 3.493034 41 H 10.090124 8.811871 8.149828 2.474771 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152914 43 H 4.154913 2.790448 2.084614 5.115217 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680083 4.131120 2.687287 1.565049 0.000000 16 C 5.075398 5.051997 3.896609 2.591104 1.482717 17 C 5.831814 5.769930 4.997888 3.828724 2.454723 18 C 6.420084 5.923779 5.313464 4.369765 2.813793 19 C 5.880957 5.002136 4.510772 3.882128 2.425415 20 C 4.915475 3.924086 3.181873 2.683271 1.472572 21 C 5.488507 4.801291 2.599132 1.471723 1.581687 22 C 6.617467 6.182497 3.884517 2.622742 2.681129 23 C 8.507603 8.410278 6.087728 4.796096 4.887176 24 C 8.803027 8.386420 6.042509 4.837522 4.723850 25 C 10.203481 9.658057 7.322803 6.191118 5.953963 26 C 11.288790 10.873964 8.488798 7.335697 7.193066 27 C 12.581050 12.067124 9.696144 8.585981 8.361288 28 C 12.892435 12.178954 9.888079 8.853126 8.484812 29 C 11.961973 11.113198 8.913055 7.937716 7.470610 30 C 10.597492 9.809870 7.586686 6.568782 6.139923 31 C 14.289506 13.516049 11.248589 10.248156 9.840708 32 H 1.080144 3.134436 4.462588 4.877956 5.452584 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123568 5.452544 4.160392 2.760435 2.221623 35 H 7.487801 6.976928 6.342146 5.359617 3.797979 36 H 5.964515 4.904570 2.758846 2.181698 2.211475 37 H 9.279817 9.333726 7.032226 5.737960 5.863565 38 H 11.218085 10.984312 8.576772 7.390342 7.387656 39 H 13.432849 13.002700 10.603222 9.479045 9.310660 40 H 12.389241 11.395554 9.305752 8.417704 7.852798 41 H 9.921517 9.004410 6.888206 5.944427 5.410484 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901874 3.177169 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038876 3.620609 2.644911 22 C 3.104064 4.127114 4.621823 4.560537 3.864022 23 C 4.749563 5.578040 6.285473 6.595036 6.128450 24 C 4.827632 5.531213 5.927188 6.117643 5.736736 25 C 6.067555 6.585356 6.785174 7.002197 6.782390 26 C 7.181489 7.699358 8.009366 8.322466 8.108992 27 C 8.371935 8.778190 8.951742 9.268445 9.156059 28 C 8.607291 8.896263 8.841092 9.080287 9.073096 29 C 7.711407 7.960752 7.756724 7.893856 7.915862 30 C 6.402119 6.756014 6.652887 6.765529 6.684017 31 C 9.965130 10.178189 10.037223 10.281058 10.346890 32 H 5.610209 6.297468 7.014720 6.626626 5.763081 33 H 5.521711 6.145529 6.050661 4.955814 3.930060 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713041 37 H 5.576292 6.349203 7.144610 7.560279 7.137610 38 H 7.277491 7.885999 8.378706 8.743486 8.450267 39 H 9.256166 9.672146 9.917113 10.284041 10.163961 40 H 8.173682 8.321163 7.930523 7.993060 8.107852 41 H 5.810685 6.126960 5.869593 5.857342 5.793984 42 H 4.299662 5.241498 5.259020 4.250284 2.948865 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332219 9.050943 9.467979 10.897945 33 H 5.015760 6.466237 8.799932 8.613838 9.790035 34 H 2.970567 3.095090 4.331104 4.712694 6.045207 35 H 4.853019 5.237649 6.648664 6.199365 6.863584 36 H 1.085218 2.126521 4.476676 3.905412 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216831 7.364726 43 H 3.071437 4.103665 6.084771 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624965 12.745114 11.370417 33 H 11.060647 12.184825 12.180475 11.044720 9.796933 34 H 7.015343 8.278869 8.687537 7.934731 6.606625 35 H 8.041310 8.861597 8.658126 7.583751 6.612752 36 H 6.244971 7.312053 7.310663 6.236731 4.949914 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609159 9.727358 9.769076 8.696819 7.431330 43 H 8.483097 9.704567 9.980983 9.093748 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076737 5.522959 6.069688 0.000000 35 H 9.764749 8.052925 7.048890 4.189956 0.000000 36 H 8.628128 6.888607 4.887030 3.979839 5.095575 37 H 6.626176 9.743991 9.777932 5.031114 7.448064 38 H 4.584320 11.783611 11.265967 6.951137 8.482814 39 H 2.673876 14.058048 13.157524 9.082818 9.814610 40 H 2.675495 13.214891 11.231992 8.519258 7.681352 41 H 4.599063 10.739682 8.923922 6.167843 5.861561 42 H 11.075948 5.193386 2.573587 4.777062 6.232668 43 H 11.342321 4.808168 3.534776 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585496 2.283911 0.000000 39 H 8.303455 4.712076 2.456257 0.000000 40 H 6.566184 6.320939 4.954723 4.299459 0.000000 41 H 4.166711 4.772106 4.293533 4.954556 2.478841 42 H 2.497740 7.499050 8.825648 10.684818 8.972529 43 H 3.210388 6.966714 8.492540 10.558845 9.547268 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907868549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566916739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000017 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 305. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2165 398. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001178 -0.000000242 0.000000065 2 9 -0.000000274 -0.000001777 0.000000022 3 9 -0.000001070 0.000000831 -0.000000140 4 8 0.000001037 0.000000493 -0.000000044 5 1 0.000001080 0.000000468 0.000000087 6 7 0.000000127 0.000001444 -0.000000005 7 7 0.000000714 0.000001022 0.000000021 8 7 0.000000300 0.000001382 0.000000025 9 7 0.000000045 -0.000000029 -0.000000022 10 7 -0.000000839 -0.000001113 -0.000000036 11 6 0.000000578 0.000001061 0.000000074 12 6 -0.000000295 0.000001556 -0.000000080 13 6 0.000000216 0.000001366 -0.000000062 14 6 0.000000190 0.000000562 0.000000037 15 6 -0.000000205 0.000000119 -0.000000043 16 6 -0.000000045 -0.000000576 0.000000013 17 6 -0.000000374 -0.000001269 0.000000017 18 6 -0.000001231 -0.000000968 -0.000000040 19 6 -0.000001380 -0.000000227 -0.000000094 20 6 -0.000001001 0.000000039 0.000000012 21 6 0.000000002 0.000000474 -0.000000042 22 6 0.000000400 0.000000096 0.000000056 23 6 0.000001138 -0.000000490 0.000000032 24 6 0.000000452 -0.000000355 0.000000081 25 6 0.000000193 -0.000000503 0.000000014 26 6 0.000000657 -0.000000743 -0.000000002 27 6 0.000000339 -0.000000876 0.000000065 28 6 -0.000000332 -0.000000870 -0.000000038 29 6 -0.000000770 -0.000000563 -0.000000031 30 6 -0.000000539 -0.000000495 -0.000000044 31 6 -0.000000671 -0.000000954 0.000000037 32 1 0.000000956 0.000000872 0.000000029 33 1 -0.000000688 0.000001831 -0.000000047 34 1 0.000000543 -0.000000725 0.000000042 35 1 -0.000001515 -0.000001424 -0.000000069 36 1 -0.000000373 0.000000803 -0.000000006 37 1 0.000001488 -0.000000807 0.000000122 38 1 0.000001170 -0.000000850 0.000000075 39 1 0.000000684 -0.000001105 0.000000070 40 1 -0.000001329 -0.000000498 -0.000000059 41 1 -0.000000832 -0.000000227 -0.000000060 42 1 -0.000000331 0.000001572 -0.000000034 43 1 0.000000609 0.000001695 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 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 71 145 DE= -1.91D-11 DEPred=-5.14D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00273 0.00373 0.00553 0.01031 0.01319 Eigenvalues --- 0.01344 0.01419 0.01571 0.01733 0.01824 Eigenvalues --- 0.01895 0.01960 0.01977 0.02067 0.02103 Eigenvalues --- 0.02132 0.02156 0.02166 0.02201 0.02205 Eigenvalues --- 0.02216 0.02231 0.02282 0.02348 0.02380 Eigenvalues --- 0.02469 0.02526 0.02600 0.02661 0.03056 Eigenvalues --- 0.03585 0.04255 0.04668 0.05371 0.05544 Eigenvalues --- 0.05804 0.06225 0.06581 0.06957 0.07293 Eigenvalues --- 0.08150 0.08765 0.09318 0.10474 0.11891 Eigenvalues --- 0.13055 0.15377 0.15863 0.15867 0.15997 Eigenvalues --- 0.16000 0.16007 0.16055 0.16071 0.16242 Eigenvalues --- 0.16703 0.17570 0.19334 0.20886 0.21317 Eigenvalues --- 0.22027 0.22624 0.22915 0.23779 0.23878 Eigenvalues --- 0.24136 0.24606 0.24898 0.24998 0.25051 Eigenvalues --- 0.25313 0.25689 0.25978 0.27014 0.28516 Eigenvalues --- 0.29427 0.30182 0.30973 0.31078 0.32999 Eigenvalues --- 0.33341 0.33826 0.34368 0.34930 0.35000 Eigenvalues --- 0.35202 0.35323 0.35377 0.35413 0.35438 Eigenvalues --- 0.35519 0.35627 0.35716 0.35870 0.35956 Eigenvalues --- 0.36112 0.36670 0.37421 0.40277 0.42188 Eigenvalues --- 0.42560 0.43692 0.44378 0.45889 0.46607 Eigenvalues --- 0.47141 0.47590 0.48286 0.49244 0.50429 Eigenvalues --- 0.50590 0.51794 0.52611 0.52854 0.54224 Eigenvalues --- 0.54784 0.56579 0.58218 0.58638 0.61573 Eigenvalues --- 0.64253 0.68802 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.56206645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72940994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.890529D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678162 5.265788 7.283561 2 9 0 -1.111010 8.030003 3.892755 3 9 0 3.897593 9.709773 3.962312 4 8 0 3.114815 5.645535 4.846766 5 1 0 3.305224 5.419892 3.914587 6 7 0 5.271693 7.433084 0.934581 7 7 0 4.407526 6.016289 2.458077 8 7 0 4.979575 7.079152 3.073181 9 7 0 2.051277 7.512394 8.467070 10 7 0 -0.486764 9.388455 15.400592 11 6 0 4.606370 6.279133 1.178541 12 6 0 5.483538 7.910205 2.148500 13 6 0 4.950065 7.183753 4.521719 14 6 0 3.545543 6.938747 5.042111 15 6 0 2.435115 8.036279 4.933707 16 6 0 1.072690 7.564833 4.587319 17 6 0 0.123249 8.443639 4.216077 18 6 0 0.363705 9.863862 4.398328 19 6 0 1.651386 10.255470 4.347530 20 6 0 2.672411 9.404200 4.442842 21 6 0 3.087072 7.561462 6.294308 22 6 0 2.307749 6.889520 7.353867 23 6 0 1.028126 5.482505 8.855837 24 6 0 1.325786 6.727929 9.335111 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400862 6.469992 11.652989 27 6 0 0.030716 7.006953 12.875399 28 6 0 0.199847 8.375815 13.111745 29 6 0 0.742299 9.196083 12.116967 30 6 0 1.107089 8.648737 10.896918 31 6 0 -0.179915 8.936374 14.377803 32 1 0 4.258742 5.613536 0.402109 33 1 0 5.981533 8.834238 2.400725 34 1 0 0.846883 6.508620 4.651949 35 1 0 -0.458167 10.489146 4.741331 36 1 0 3.722785 8.338677 6.706018 37 1 0 0.461482 4.693820 9.328491 38 1 0 0.278812 5.404573 11.491292 39 1 0 -0.383032 6.371467 13.650060 40 1 0 0.873964 10.256038 12.302689 41 1 0 1.528065 9.277148 10.121272 42 1 0 5.324960 8.165699 4.797664 43 1 0 5.599271 6.415113 4.949519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854146 4.945040 4.232379 0.000000 5 H 3.744472 5.129940 4.330850 0.977819 0.000000 6 N 7.610531 7.060170 4.029717 4.811719 4.098826 7 N 5.594460 6.047114 4.020520 2.741240 1.921505 8 N 5.649330 6.218605 2.980169 2.945877 2.502911 9 N 2.566544 5.585010 5.341368 4.209854 5.164887 10 N 9.357857 11.604542 12.253983 11.762826 12.730161 11 C 6.846353 6.566654 4.474487 4.010244 3.149162 12 C 6.916841 6.822378 3.007255 4.245022 3.750436 13 C 4.691664 6.152102 2.793100 2.416591 2.487030 14 C 3.363035 4.918877 2.994744 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939589 16 C 3.594708 2.338236 3.601595 2.814479 3.168209 17 C 4.682516 1.341278 3.989132 4.144469 4.399877 18 C 5.585217 2.406953 3.564018 5.056084 5.351207 19 C 5.789466 3.576361 2.343421 4.862340 5.128882 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859103 3.272674 2.401442 3.208893 22 C 1.742937 4.996790 4.688718 2.912801 3.870841 23 C 1.715099 5.974767 7.074618 4.522555 5.441052 24 C 2.543793 6.103492 6.661273 4.951509 5.917028 25 C 3.990563 7.097485 7.702961 6.407598 7.375249 26 C 4.708875 8.058574 9.048194 7.373597 8.331920 27 C 6.083945 9.112523 10.084696 8.707702 9.671470 28 C 6.769447 9.318139 9.958157 9.179398 10.147343 29 C 6.299593 8.510709 8.758890 8.431550 9.386546 30 C 4.982652 7.372998 7.549932 7.046597 8.000637 31 C 8.200849 10.565259 11.211899 10.607805 11.575437 32 H 7.357629 6.845302 5.439176 4.589615 3.644749 33 H 7.422595 7.292264 2.747348 4.936497 4.594798 34 H 3.026721 2.593131 4.475468 2.434417 2.787916 35 H 6.189532 2.682102 4.492988 6.019791 6.367414 36 H 3.735865 5.601367 3.072196 3.328581 4.060265 37 H 2.447283 6.568872 8.109410 5.294507 6.158280 38 H 4.436490 8.158570 9.397652 7.228465 8.158791 39 H 6.782577 9.923996 11.104977 9.500521 10.454098 40 H 7.123270 8.923135 8.888342 9.048145 9.982965 41 H 4.915907 6.878554 6.613215 6.597484 7.520615 42 H 5.280938 6.500691 2.262599 3.352369 3.521167 43 H 4.705720 6.982299 3.837326 2.602947 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625575 6.152778 0.000000 10 N 15.692316 14.241990 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609849 13 C 3.610147 2.432270 1.452609 4.906809 12.360004 14 C 4.482829 2.875965 2.439846 3.780509 11.382386 15 C 4.939942 3.754932 3.294227 3.592553 10.950865 16 C 5.566999 4.248858 4.218087 4.001606 11.076298 17 C 6.188370 5.228540 5.172229 4.759774 11.240915 18 C 6.480322 5.909390 5.551296 4.993192 11.045322 19 C 5.720201 5.397870 4.773866 4.965379 11.291305 20 C 4.790559 4.292768 3.550328 4.489895 11.404075 21 C 5.789277 4.341409 3.766943 2.407524 9.951613 22 C 7.091379 5.398181 5.049643 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770789 24 C 9.307863 7.569488 7.258464 1.376669 6.866863 25 C 10.636319 8.983056 8.586947 2.458409 5.391225 26 C 11.812569 10.040200 9.744167 3.736382 4.832167 27 C 13.047320 11.342773 10.980888 4.875603 3.509407 28 C 13.224813 11.694981 11.193744 5.074080 2.595322 29 C 12.193003 10.809216 10.209112 4.227290 3.511381 30 C 10.865997 9.435927 8.869646 2.843753 4.834318 31 C 14.584242 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177897 33 H 2.148646 3.228254 2.129892 7.348110 14.530745 34 H 5.852555 4.211134 4.460624 4.124715 11.207381 35 H 7.527427 6.992473 6.631729 5.388830 10.715978 36 H 6.043897 4.889515 4.045173 2.564759 9.716891 37 H 10.054821 8.032607 8.076626 3.348709 7.733640 38 H 11.852758 9.950852 9.786010 4.090288 5.633831 39 H 13.956588 12.179330 11.879762 5.838746 3.489605 40 H 12.511713 11.286183 10.589262 4.860619 3.493034 41 H 10.090124 8.811870 8.149828 2.474771 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152915 43 H 4.154912 2.790448 2.084614 5.115218 12.454137 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680084 4.131121 2.687286 1.565049 0.000000 16 C 5.075400 5.052000 3.896609 2.591104 1.482717 17 C 5.831817 5.769933 4.997888 3.828724 2.454722 18 C 6.420087 5.923782 5.313464 4.369765 2.813793 19 C 5.880958 5.002138 4.510771 3.882128 2.425415 20 C 4.915475 3.924087 3.181873 2.683271 1.472571 21 C 5.488507 4.801292 2.599131 1.471723 1.581687 22 C 6.617468 6.182498 3.884517 2.622742 2.681129 23 C 8.507604 8.410279 6.087728 4.796096 4.887175 24 C 8.803027 8.386421 6.042509 4.837522 4.723849 25 C 10.203481 9.658057 7.322803 6.191118 5.953961 26 C 11.288790 10.873965 8.488799 7.335698 7.193065 27 C 12.581050 12.067125 9.696145 8.585981 8.361287 28 C 12.892435 12.178954 9.888080 8.853126 8.484810 29 C 11.961973 11.113198 8.913056 7.937716 7.470609 30 C 10.597492 9.809871 7.586686 6.568782 6.139922 31 C 14.289506 13.516049 11.248590 10.248156 9.840706 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062493 4.430555 34 H 5.123570 5.452547 4.160392 2.760435 2.221623 35 H 7.487804 6.976931 6.342146 5.359617 3.797979 36 H 5.964515 4.904570 2.758845 2.181698 2.211475 37 H 9.279817 9.333727 7.032226 5.737960 5.863564 38 H 11.218086 10.984313 8.576773 7.390343 7.387655 39 H 13.432849 13.002701 10.603223 9.479045 9.310658 40 H 12.389241 11.395554 9.305752 8.417704 7.852796 41 H 9.921516 9.004409 6.888206 5.944427 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901874 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038875 3.620609 2.644911 22 C 3.104063 4.127112 4.621821 4.560536 3.864022 23 C 4.749560 5.578036 6.285470 6.595034 6.128450 24 C 4.827628 5.531208 5.927183 6.117640 5.736735 25 C 6.067551 6.585350 6.785168 7.002193 6.782388 26 C 7.181484 7.699351 8.009359 8.322462 8.108991 27 C 8.371930 8.778182 8.951734 9.268440 9.156057 28 C 8.607287 8.896256 8.841084 9.080282 9.073094 29 C 7.711403 7.960745 7.756717 7.893851 7.915861 30 C 6.402115 6.756008 6.652881 6.765525 6.684016 31 C 9.965126 10.178181 10.037215 10.281053 10.346888 32 H 5.610211 6.297471 7.014724 6.626628 5.763081 33 H 5.521714 6.145532 6.050664 4.955817 3.930062 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713042 37 H 5.576290 6.349199 7.144607 7.560277 7.137609 38 H 7.277487 7.885992 8.378699 8.743483 8.450266 39 H 9.256161 9.672138 9.917106 10.284036 10.163960 40 H 8.173678 8.321156 7.930516 7.993055 8.107850 41 H 5.810682 6.126954 5.869587 5.857338 5.793983 42 H 4.299661 5.241497 5.259019 4.250283 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050943 9.467979 10.897945 33 H 5.015760 6.466237 8.799933 8.613839 9.790036 34 H 2.970566 3.095088 4.331101 4.712690 6.045203 35 H 4.853018 5.237646 6.648660 6.199359 6.863576 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155282 6.490846 6.216831 7.364726 43 H 3.071436 4.103665 6.084772 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624964 12.745113 11.370417 33 H 11.060647 12.184826 12.180475 11.044721 9.796934 34 H 7.015339 8.278864 8.687532 7.934727 6.606621 35 H 8.041302 8.861588 8.658116 7.583742 6.612744 36 H 6.244972 7.312054 7.310664 6.236731 4.949914 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609160 9.727359 9.769077 8.696819 7.431329 43 H 8.483099 9.704569 9.980985 9.093749 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076733 5.522961 6.069690 0.000000 35 H 9.764739 8.052928 7.048893 4.189956 0.000000 36 H 8.628129 6.888607 4.887030 3.979839 5.095574 37 H 6.626176 9.743991 9.777932 5.031111 7.448060 38 H 4.584320 11.783611 11.265968 6.951132 8.482806 39 H 2.673876 14.058049 13.157525 9.082814 9.814600 40 H 2.675496 13.214891 11.231992 8.519254 7.681343 41 H 4.599063 10.739682 8.923922 6.167839 5.861554 42 H 11.075949 5.193386 2.573587 4.777061 6.232667 43 H 11.342323 4.808168 3.534775 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283911 0.000000 39 H 8.303455 4.712076 2.456257 0.000000 40 H 6.566185 6.320939 4.954723 4.299459 0.000000 41 H 4.166711 4.772106 4.293533 4.954556 2.478841 42 H 2.497738 7.499050 8.825649 10.684819 8.972529 43 H 3.210387 6.966716 8.492542 10.558848 9.547268 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177255 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909248983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568297145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000002 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1752 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 1 cycles NFock= 1 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 0.000001127 -0.000000263 0.000000064 2 9 -0.000000150 -0.000001803 -0.000000118 3 9 -0.000001064 0.000000826 0.000000134 4 8 0.000000969 0.000000442 0.000000067 5 1 0.000001097 0.000000489 0.000000058 6 7 -0.000000087 0.000001443 -0.000000045 7 7 0.000000884 0.000000921 -0.000000015 8 7 0.000000207 0.000001311 0.000000056 9 7 0.000000071 -0.000000004 0.000000061 10 7 -0.000000800 -0.000001127 0.000000011 11 6 0.000000674 0.000001099 0.000000050 12 6 -0.000000217 0.000001596 -0.000000105 13 6 0.000000156 0.000001373 0.000000015 14 6 0.000000356 0.000000602 0.000000032 15 6 -0.000000154 0.000000123 0.000000115 16 6 -0.000000026 -0.000000670 0.000000095 17 6 -0.000000645 -0.000001055 -0.000000082 18 6 -0.000001082 -0.000000927 -0.000000182 19 6 -0.000001417 -0.000000561 -0.000000068 20 6 -0.000001047 0.000000376 -0.000000169 21 6 -0.000000016 0.000000484 -0.000000048 22 6 0.000000331 0.000000118 -0.000000000 23 6 0.000001108 -0.000000511 0.000000067 24 6 0.000000497 -0.000000389 0.000000008 25 6 0.000000167 -0.000000519 0.000000026 26 6 0.000000661 -0.000000772 0.000000051 27 6 0.000000416 -0.000000881 0.000000070 28 6 -0.000000341 -0.000000812 0.000000021 29 6 -0.000000823 -0.000000587 -0.000000002 30 6 -0.000000593 -0.000000412 -0.000000052 31 6 -0.000000626 -0.000001004 -0.000000095 32 1 0.000000973 0.000000878 0.000000043 33 1 -0.000000688 0.000001870 -0.000000055 34 1 0.000000522 -0.000000840 0.000000043 35 1 -0.000001535 -0.000001420 -0.000000093 36 1 -0.000000404 0.000000818 -0.000000030 37 1 0.000001518 -0.000000803 0.000000108 38 1 0.000001185 -0.000000839 0.000000077 39 1 0.000000720 -0.000001115 0.000000068 40 1 -0.000001340 -0.000000509 -0.000000075 41 1 -0.000000862 -0.000000223 -0.000000066 42 1 -0.000000310 0.000001580 -0.000000049 43 1 0.000000587 0.000001696 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 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 0.000000540 RMS 0.000000128 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 69 71 146 Trust test= 0.00D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00239 0.00329 0.00524 0.01035 0.01264 Eigenvalues --- 0.01331 0.01427 0.01537 0.01738 0.01824 Eigenvalues --- 0.01899 0.01954 0.01986 0.02072 0.02103 Eigenvalues --- 0.02127 0.02154 0.02166 0.02192 0.02202 Eigenvalues --- 0.02215 0.02228 0.02282 0.02320 0.02385 Eigenvalues --- 0.02464 0.02528 0.02585 0.02653 0.02990 Eigenvalues --- 0.03577 0.04178 0.04832 0.05355 0.05563 Eigenvalues --- 0.05814 0.06236 0.06612 0.06869 0.07091 Eigenvalues --- 0.08137 0.09047 0.09618 0.10434 0.11909 Eigenvalues --- 0.12985 0.15540 0.15804 0.15865 0.15996 Eigenvalues --- 0.16007 0.16008 0.16065 0.16098 0.16193 Eigenvalues --- 0.16698 0.17643 0.18836 0.20863 0.21686 Eigenvalues --- 0.22034 0.22655 0.22915 0.23853 0.23899 Eigenvalues --- 0.24287 0.24684 0.24859 0.25002 0.25169 Eigenvalues --- 0.25345 0.25954 0.26238 0.27309 0.28335 Eigenvalues --- 0.29700 0.30378 0.30919 0.31098 0.33082 Eigenvalues --- 0.33420 0.33812 0.34416 0.34927 0.35001 Eigenvalues --- 0.35200 0.35315 0.35381 0.35415 0.35446 Eigenvalues --- 0.35537 0.35639 0.35645 0.35865 0.36045 Eigenvalues --- 0.36391 0.36665 0.37996 0.40715 0.42553 Eigenvalues --- 0.42726 0.43169 0.45042 0.45886 0.46621 Eigenvalues --- 0.47358 0.47809 0.48314 0.49897 0.50440 Eigenvalues --- 0.51437 0.51958 0.52651 0.54107 0.54366 Eigenvalues --- 0.55720 0.56665 0.58186 0.58728 0.61541 Eigenvalues --- 0.64258 0.68820 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.95014284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39365610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53509 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60152 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00001 0.00001 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74372 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51855 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79111 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64584 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64492 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61823 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04871 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00001 0.00001 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79358 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15762 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00001 -0.00001 2.01179 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00001 0.00001 2.10798 A26 2.03215 -0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 0.00000 0.00000 0.00000 1.94504 A29 2.07632 0.00000 0.00000 0.00001 0.00001 2.07633 A30 2.09346 -0.00000 0.00000 -0.00001 -0.00001 2.09344 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 0.00001 0.00001 2.02419 A38 2.06753 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 0.00000 0.00000 -0.00001 -0.00001 2.17353 A40 2.14602 0.00000 0.00000 -0.00001 -0.00001 2.14601 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00001 -0.00001 2.12330 A43 2.08716 0.00000 0.00000 0.00001 0.00001 2.08717 A44 2.19229 0.00000 0.00000 0.00001 0.00001 2.19229 A45 2.03011 0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13671 0.00000 0.00000 0.00001 0.00001 2.13671 A47 1.93137 -0.00000 0.00000 -0.00001 -0.00001 1.93136 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 -0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19628 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A52 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 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-0.00009 1.24671 D78 -1.90956 -0.00000 0.00000 -0.00007 -0.00007 -1.90963 D79 -2.69607 0.00000 0.00000 -0.00009 -0.00009 -2.69616 D80 0.43076 -0.00000 0.00000 -0.00007 -0.00007 0.43068 D81 0.00909 0.00000 0.00000 0.00001 0.00001 0.00910 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00001 0.00001 -3.12017 D84 0.01051 0.00000 0.00000 0.00001 0.00001 0.01051 D85 -2.95240 0.00000 0.00000 0.00005 0.00005 -2.95235 D86 0.18991 0.00000 0.00000 0.00005 0.00005 0.18995 D87 0.20055 0.00000 0.00000 0.00005 0.00005 0.20060 D88 -2.94033 -0.00000 0.00000 0.00005 0.00005 -2.94028 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00001 0.00001 3.13375 D94 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00001 -0.00001 3.13525 D97 -0.00477 0.00000 0.00000 -0.00001 -0.00001 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00001 -0.00001 3.12400 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00001 0.00001 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00001 -0.00001 0.00098 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.075578D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678005 5.265841 7.283516 2 9 0 -1.110983 8.029940 3.892553 3 9 0 3.897599 9.709794 3.962383 4 8 0 3.114809 5.645539 4.846781 5 1 0 3.305249 5.419880 3.914612 6 7 0 5.271721 7.433107 0.934632 7 7 0 4.407588 6.016278 2.458118 8 7 0 4.979592 7.079162 3.073228 9 7 0 2.051247 7.512401 8.467076 10 7 0 -0.486582 9.388410 15.400691 11 6 0 4.606436 6.279131 1.178585 12 6 0 5.483534 7.910233 2.148554 13 6 0 4.950057 7.183762 4.521764 14 6 0 3.545525 6.938754 5.042126 15 6 0 2.435088 8.036274 4.933678 16 6 0 1.072686 7.564808 4.587235 17 6 0 0.123253 8.443599 4.215933 18 6 0 0.363682 9.863824 4.398179 19 6 0 1.651360 10.255461 4.347448 20 6 0 2.672388 9.404199 4.442825 21 6 0 3.087014 7.561475 6.294306 22 6 0 2.307679 6.889539 7.353856 23 6 0 1.027995 5.482557 8.855802 24 6 0 1.325727 6.727952 9.335105 25 6 0 0.937891 7.282076 10.646792 26 6 0 0.400875 6.469992 11.653008 27 6 0 0.030773 7.006939 12.875439 28 6 0 0.199930 8.375794 13.111801 29 6 0 0.742359 9.196070 12.117018 30 6 0 1.107098 8.648739 10.896946 31 6 0 -0.179779 8.936338 14.377884 32 1 0 4.258843 5.613523 0.402146 33 1 0 5.981490 8.834287 2.400786 34 1 0 0.846889 6.508593 4.651860 35 1 0 -0.458218 10.489102 4.741128 36 1 0 3.722706 8.338705 6.706020 37 1 0 0.461311 4.693890 9.328443 38 1 0 0.278812 5.404575 11.491298 39 1 0 -0.382956 6.371446 13.650105 40 1 0 0.874045 10.256021 12.302753 41 1 0 1.528059 9.277156 10.121295 42 1 0 5.324943 8.165709 4.797719 43 1 0 5.599259 6.415122 4.949572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188191 0.000000 3 F 5.975386 5.283246 0.000000 4 O 2.854164 4.945022 4.232386 0.000000 5 H 3.744485 5.129913 4.330880 0.977818 0.000000 6 N 7.610530 7.060058 4.029739 4.811713 4.098826 7 N 5.594484 6.047071 4.020568 2.741247 1.921514 8 N 5.649348 6.218551 2.980190 2.945875 2.502912 9 N 2.566545 5.585142 5.341330 4.209854 5.164891 10 N 9.357860 11.604851 12.253947 11.762828 12.730170 11 C 6.846360 6.566570 4.474531 4.010243 3.149165 12 C 6.916842 6.822282 3.007256 4.245013 3.750433 13 C 4.691696 6.152083 2.793100 2.416589 2.487028 14 C 3.363048 4.918870 2.994739 1.376983 1.906830 15 C 3.710824 3.695755 2.425494 2.487004 2.939591 16 C 3.594662 2.338235 3.601603 2.814467 3.168198 17 C 4.682463 1.341279 3.989138 4.144455 4.399859 18 C 5.585164 2.406954 3.564017 5.056073 5.351195 19 C 5.789430 3.576369 2.343420 4.862344 5.128892 20 C 5.117062 4.062669 1.351057 3.806106 4.068700 21 C 2.869456 4.859121 3.272642 2.401440 3.208894 22 C 1.742937 4.996838 4.688686 2.912803 3.870846 23 C 1.715099 5.974800 7.074582 4.522567 5.441064 24 C 2.543794 6.103614 6.661235 4.951514 5.917036 25 C 3.990563 7.097671 7.702922 6.407601 7.375256 26 C 4.708874 8.058772 9.048154 7.373594 8.331920 27 C 6.083946 9.112759 10.084658 8.707700 9.671472 28 C 6.769447 9.318404 9.958120 9.179399 10.147351 29 C 6.299593 8.510967 8.758854 8.431556 9.386559 30 C 4.982650 7.373216 7.549894 7.046603 8.000649 31 C 8.200851 10.565551 11.211865 10.607808 11.575447 32 H 7.357639 6.845220 5.439230 4.589620 3.644757 33 H 7.422589 7.292154 2.747307 4.936483 4.594791 34 H 3.026681 2.593128 4.475478 2.434402 2.787896 35 H 6.189478 2.682099 4.492985 6.019783 6.367403 36 H 3.735879 5.601383 3.072135 3.328581 4.060267 37 H 2.447284 6.568884 8.109375 5.294524 6.158296 38 H 4.436487 8.158738 9.397611 7.228454 8.158783 39 H 6.782579 9.924235 11.104939 9.500516 10.454098 40 H 7.123270 8.923409 8.888307 9.048154 9.982982 41 H 4.915904 6.878758 6.613175 6.597493 7.520631 42 H 5.280964 6.500685 2.262586 3.352366 3.521168 43 H 4.705781 6.982283 3.837324 2.602944 2.706313 6 7 8 9 10 6 N 0.000000 7 N 2.252807 0.000000 8 N 2.187284 1.354722 0.000000 9 N 8.192402 6.625579 6.152763 0.000000 10 N 15.692295 14.241993 13.681302 7.618071 0.000000 11 C 1.354170 1.321301 2.090208 7.821256 15.423188 12 C 1.321409 2.200127 1.341514 7.201569 14.609806 13 C 3.610147 2.432268 1.452608 4.906790 12.359958 14 C 4.482817 2.875972 2.439841 3.780505 11.382379 15 C 4.939906 3.754935 3.294213 3.592586 10.950926 16 C 5.566934 4.248842 4.218055 4.001686 11.076447 17 C 6.188275 5.228511 5.172184 4.759884 11.241146 18 C 6.480231 5.909367 5.551258 4.993294 11.045552 19 C 5.720141 5.397873 4.773849 4.965442 11.291445 20 C 4.790528 4.292783 3.550321 4.489912 11.404129 21 C 5.789260 4.341415 3.766937 2.407520 9.951609 22 C 7.091365 5.398190 5.049639 1.301143 8.877150 23 C 9.195586 7.255128 7.183483 2.306170 7.770791 24 C 9.307850 7.569498 7.258456 1.376668 6.866864 25 C 10.636303 8.983063 8.586931 2.458408 5.391227 26 C 11.812549 10.040199 9.744144 3.736376 4.832171 27 C 13.047299 11.342773 10.980863 4.875599 3.509410 28 C 13.224794 11.694985 11.193720 5.074081 2.595324 29 C 12.192986 10.809224 10.209093 4.227293 3.511381 30 C 10.865981 9.435937 8.869630 2.843756 4.834320 31 C 14.584224 13.101584 12.564373 6.476321 1.159582 32 H 2.149499 2.100323 3.130855 8.574515 16.177922 33 H 2.148647 3.228254 2.129892 7.348065 14.530675 34 H 5.852491 4.211111 4.460590 4.124800 11.207535 35 H 7.527331 6.992450 6.631693 5.388957 10.716278 36 H 6.043879 4.889519 4.045168 2.564737 9.716856 37 H 10.054820 8.032632 8.076639 3.348709 7.733642 38 H 11.852733 9.950845 9.785984 4.090278 5.633837 39 H 13.956566 12.179328 11.879735 5.838742 3.489608 40 H 12.511697 11.286194 10.589243 4.860625 3.493032 41 H 10.090109 8.811883 8.149816 2.474778 5.651830 42 H 3.932300 3.306861 2.067298 4.960653 12.152853 43 H 4.154915 2.790430 2.084611 5.115197 12.454067 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480414 2.538599 0.000000 14 C 4.060491 3.615579 1.517733 0.000000 15 C 4.680067 4.131081 2.687288 1.565050 0.000000 16 C 5.075357 5.051937 3.896599 2.591101 1.482715 17 C 5.831752 5.769848 4.997874 3.828720 2.454720 18 C 6.420029 5.923700 5.313458 4.369763 2.813791 19 C 5.880932 5.002078 4.510777 3.882136 2.425424 20 C 4.915471 3.924049 3.181877 2.683272 1.472571 21 C 5.488501 4.801271 2.599134 1.471722 1.581692 22 C 6.617466 6.182479 3.884517 2.622743 2.681138 23 C 8.507611 8.410269 6.087738 4.796102 4.887171 24 C 8.803029 8.386398 6.042498 4.837521 4.723870 25 C 10.203483 9.658028 7.322779 6.191114 5.953997 26 C 11.288786 10.873930 8.488766 7.335687 7.193097 27 C 12.581049 12.067088 9.696107 8.585972 8.361329 28 C 12.892437 12.178917 9.888042 8.853120 8.484863 29 C 11.961979 11.113163 8.913023 7.937714 7.470665 30 C 10.597497 9.809839 7.586661 6.568781 6.139970 31 C 14.289510 13.516010 11.248548 10.248151 9.840766 32 H 1.080145 3.134436 4.462587 4.877958 5.452576 33 H 3.148550 1.079563 2.878651 4.062468 4.430500 34 H 5.123523 5.452487 4.160380 2.760432 2.221623 35 H 7.487742 6.976849 6.342147 5.359620 3.797981 36 H 5.964508 4.904549 2.758850 2.181696 2.211475 37 H 9.279830 9.333724 7.032244 5.737970 5.863556 38 H 11.218076 10.984276 8.576738 7.390327 7.387675 39 H 13.432846 13.002663 10.603182 9.479034 9.310699 40 H 12.389249 11.395520 9.305720 8.417705 7.852859 41 H 9.921523 9.004380 6.888186 5.944429 5.410532 42 H 4.144099 2.666176 1.086697 2.175197 2.895946 43 H 3.901863 3.177177 1.093294 2.121457 3.555329 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413276 1.451916 0.000000 19 C 2.762602 2.373868 1.346873 0.000000 20 C 2.441978 2.733554 2.354436 1.332757 0.000000 21 C 2.640383 3.725809 4.038891 3.620623 2.644906 22 C 3.104093 4.127151 4.621853 4.560556 3.864017 23 C 4.749572 5.578056 6.285477 6.595032 6.128431 24 C 4.827694 5.531302 5.927264 6.117685 5.736741 25 C 6.067647 6.585492 6.785300 7.002270 6.782410 26 C 7.181580 7.699498 8.009495 8.322540 8.109012 27 C 8.372044 8.778358 8.951902 9.268539 9.156088 28 C 8.607417 8.896456 8.841281 9.080401 9.073136 29 C 7.711535 7.960945 7.756917 7.893973 7.915906 30 C 6.402229 6.756179 6.653049 6.765626 6.684050 31 C 9.965269 10.178402 10.037435 10.281187 10.346939 32 H 5.610176 6.297412 7.014671 6.626610 5.763085 33 H 5.521638 6.145431 6.050561 4.955729 3.929997 34 H 1.082013 2.111381 3.399327 3.844328 3.429384 35 H 3.304367 2.190439 1.088166 2.158679 3.326664 36 H 3.480054 4.378081 4.351455 3.677946 2.713023 37 H 5.576289 6.349201 7.144596 7.560264 7.137585 38 H 7.277564 7.886114 8.378809 8.743544 8.450276 39 H 9.256274 9.672314 9.917272 10.284135 10.163991 40 H 8.173818 8.321371 7.930736 7.993190 8.107903 41 H 5.810793 6.127119 5.869753 5.857438 5.794018 42 H 4.299660 5.241495 5.259025 4.250296 2.948874 43 H 4.684328 5.885540 6.293556 5.540457 4.214018 21 22 23 24 25 21 C 0.000000 22 C 1.476993 0.000000 23 C 3.888795 2.423434 0.000000 24 C 3.611558 2.217135 1.367255 0.000000 25 C 4.862193 3.588011 2.540478 1.475802 0.000000 26 C 6.092812 4.721718 3.031941 2.508897 1.400121 27 C 7.277323 5.973772 4.413125 3.780040 2.421865 28 C 7.448262 6.309159 5.212489 4.271561 2.795904 29 C 6.486392 5.518879 4.950485 3.764434 2.421399 30 C 5.127037 4.133964 3.767921 2.485270 1.399634 31 C 8.826462 7.727471 6.624252 5.707288 4.231645 32 H 6.315476 7.332225 9.050957 9.467992 10.897960 33 H 5.015729 6.466207 8.799911 8.613800 9.789987 34 H 2.970580 3.095127 4.331129 4.712768 6.045309 35 H 4.853044 5.237690 6.648674 6.199462 6.863745 36 H 1.085219 2.126518 4.476675 3.905397 4.939771 37 H 4.931870 3.482663 1.080053 2.210128 2.943446 38 H 6.288636 4.841471 2.741021 2.737978 2.161616 39 H 8.219771 6.866635 5.076046 4.654666 3.404963 40 H 6.946887 6.154680 5.889917 4.632301 3.404502 41 H 4.474343 3.737277 4.031193 2.675345 2.145877 42 H 2.759203 4.155278 6.490849 6.216812 7.364692 43 H 3.071451 4.103676 6.084798 6.131382 7.412035 26 27 28 29 30 26 C 0.000000 27 C 1.385506 0.000000 28 C 2.408431 1.399373 0.000000 29 C 2.786292 2.423603 1.398812 0.000000 30 C 2.411912 2.787188 2.408949 1.386067 0.000000 31 C 3.720884 2.454435 1.435742 2.455467 3.722324 32 H 11.924736 13.243912 13.624986 12.745137 11.370437 33 H 11.060594 12.184768 12.180414 11.044661 9.796880 34 H 7.015446 8.278988 8.687669 7.934862 6.606741 35 H 8.041478 8.861805 8.658372 7.584001 6.612960 36 H 6.244945 7.312024 7.310633 6.236701 4.949888 37 H 2.926054 4.256376 5.285691 5.303278 4.303262 38 H 1.084510 2.131886 3.385320 3.870637 3.400574 39 H 2.147673 1.084034 2.155676 3.405171 3.871202 40 H 3.870410 3.405232 2.155050 1.084128 2.148014 41 H 3.390701 3.870537 3.394040 2.146348 1.083398 42 H 8.609117 9.727309 9.769026 8.696773 7.431292 43 H 8.483057 9.704517 9.980930 9.093703 7.780733 31 32 33 34 35 31 C 0.000000 32 H 15.035415 0.000000 33 H 13.469318 4.163579 0.000000 34 H 10.076881 5.522920 6.069622 0.000000 35 H 9.765023 8.052868 7.048791 4.189955 0.000000 36 H 8.628097 6.888605 4.886997 3.979850 5.095600 37 H 6.626176 9.744011 9.777918 5.031127 7.448051 38 H 4.584324 11.783615 11.265916 6.951221 8.482949 39 H 2.673876 14.058063 13.157466 9.082936 9.814816 40 H 2.675496 13.214919 11.231931 8.519396 7.681629 41 H 4.599067 10.739703 8.923869 6.167953 5.861767 42 H 11.075893 5.193388 2.573584 4.777058 6.232681 43 H 11.342261 4.808155 3.534794 4.762603 7.302999 36 37 38 39 40 36 H 0.000000 37 H 5.549637 0.000000 38 H 6.585470 2.283927 0.000000 39 H 8.303426 4.712084 2.456262 0.000000 40 H 6.566155 6.320931 4.954723 4.299457 0.000000 41 H 4.166686 4.772094 4.293530 4.954556 2.478845 42 H 2.497740 7.499060 8.825605 10.684766 8.972482 43 H 3.210410 6.966754 8.492499 10.558791 9.547221 41 42 43 41 H 0.000000 42 H 6.632654 0.000000 43 H 7.177230 1.778445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241838 0.0642003 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2892541506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2551589822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000095 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2336 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2700 2497. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001971 -0.000000024 0.000000373 2 9 0.000000170 -0.000001276 0.000000128 3 9 -0.000000912 0.000000630 -0.000000059 4 8 0.000000922 0.000000025 0.000000775 5 1 0.000001225 0.000001059 -0.000000028 6 7 -0.000000249 0.000000998 0.000001202 7 7 0.000000469 0.000000989 -0.000000040 8 7 0.000000579 0.000001405 -0.000000127 9 7 0.000000510 0.000000128 -0.000000157 10 7 -0.000001063 -0.000001075 0.000000343 11 6 0.000000970 0.000001113 -0.000001305 12 6 -0.000000068 0.000002481 -0.000000931 13 6 0.000000704 0.000001489 0.000000233 14 6 0.000000215 -0.000000585 -0.000000175 15 6 0.000000091 0.000001012 0.000000913 16 6 0.000000494 -0.000001332 -0.000000098 17 6 -0.000000964 -0.000001540 -0.000000126 18 6 -0.000001413 0.000000219 0.000000151 19 6 -0.000001467 -0.000002274 0.000000349 20 6 -0.000001398 0.000000792 -0.000000718 21 6 -0.000000010 0.000001091 -0.000001017 22 6 -0.000000494 0.000000403 -0.000000289 23 6 0.000000259 -0.000001552 0.000000786 24 6 0.000000258 -0.000000575 -0.000000201 25 6 0.000000332 -0.000001170 -0.000000146 26 6 -0.000000426 -0.000001278 0.000001144 27 6 0.000000526 -0.000002477 -0.000000501 28 6 -0.000000568 -0.000000069 0.000000759 29 6 -0.000000625 -0.000000423 -0.000000984 30 6 0.000000152 0.000001356 0.000000874 31 6 -0.000000095 -0.000001290 -0.000001536 32 1 0.000000932 0.000001010 0.000000541 33 1 -0.000000660 0.000001203 -0.000000238 34 1 0.000000591 -0.000000038 0.000000106 35 1 -0.000001569 -0.000001581 -0.000000198 36 1 -0.000000539 0.000000270 -0.000000080 37 1 0.000001920 -0.000000418 -0.000000128 38 1 0.000001161 -0.000000263 0.000000369 39 1 0.000000813 -0.000001090 -0.000000224 40 1 -0.000001333 -0.000000607 -0.000000239 41 1 -0.000001218 -0.000000370 0.000000422 42 1 -0.000000134 0.000001347 -0.000000153 43 1 -0.000000058 0.000002289 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002481 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001307 RMS 0.000000350 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 48 49 50 51 53 54 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 78 79 81 82 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 141 142 143 144 145 146 147 DE= 2.01D-10 DEPred=-1.08D-10 R=-1.87D+00 Trust test=-1.87D+00 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00368 0.00561 0.00611 0.01041 0.01348 Eigenvalues --- 0.01439 0.01595 0.01648 0.01816 0.01872 Eigenvalues --- 0.01906 0.01960 0.01976 0.02078 0.02104 Eigenvalues --- 0.02139 0.02161 0.02169 0.02203 0.02211 Eigenvalues --- 0.02222 0.02254 0.02337 0.02397 0.02423 Eigenvalues --- 0.02525 0.02556 0.02626 0.02697 0.03170 Eigenvalues --- 0.03548 0.04395 0.05300 0.05472 0.05850 Eigenvalues --- 0.06007 0.06356 0.06502 0.06995 0.07181 Eigenvalues --- 0.08113 0.08963 0.09313 0.10523 0.12168 Eigenvalues --- 0.13316 0.15065 0.15832 0.15870 0.15978 Eigenvalues --- 0.16003 0.16011 0.16027 0.16084 0.16280 Eigenvalues --- 0.16815 0.17603 0.18831 0.21020 0.21583 Eigenvalues --- 0.22016 0.22636 0.22922 0.23786 0.23896 Eigenvalues --- 0.24132 0.24716 0.24823 0.25000 0.25011 Eigenvalues --- 0.25693 0.25879 0.25975 0.26978 0.28022 Eigenvalues --- 0.29834 0.30141 0.31051 0.31925 0.33163 Eigenvalues --- 0.33408 0.33869 0.34400 0.34967 0.35002 Eigenvalues --- 0.35199 0.35295 0.35396 0.35420 0.35435 Eigenvalues --- 0.35470 0.35623 0.35660 0.35940 0.36025 Eigenvalues --- 0.36069 0.36652 0.37890 0.41014 0.42559 Eigenvalues --- 0.42681 0.43935 0.44629 0.45893 0.46618 Eigenvalues --- 0.47298 0.47702 0.48373 0.49853 0.50463 Eigenvalues --- 0.51700 0.52203 0.52758 0.53201 0.54523 Eigenvalues --- 0.55606 0.56679 0.58347 0.59240 0.61602 Eigenvalues --- 0.64292 0.68533 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.88055611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.67509696D-03 Quartic linear search produced a step of -0.82682. Iteration 1 RMS(Cart)= 0.00006475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53509 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60152 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06603 R21 2.95752 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00001 -0.00000 -0.00001 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74372 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51855 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79111 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 0.00000 2.78886 R37 2.64584 0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64492 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 0.00000 -0.00000 1.86613 A3 1.79358 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15762 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A16 1.88734 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01179 0.00000 0.00001 0.00000 0.00001 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 -0.00000 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0.00000 2.10802 A62 2.10112 0.00000 0.00000 -0.00000 0.00000 2.10112 A63 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 -0.00000 0.00000 -0.00000 2.09524 A70 2.09033 -0.00000 -0.00000 -0.00000 -0.00000 2.09033 A71 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 D1 0.00872 0.00000 0.00000 -0.00000 0.00000 0.00873 D2 3.13632 -0.00000 -0.00001 -0.00001 -0.00002 3.13630 D3 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0.00003 0.00000 0.00003 -2.99713 D22 1.21202 0.00000 0.00003 0.00000 0.00003 1.21205 D23 2.26778 0.00000 0.00003 -0.00000 0.00003 2.26781 D24 0.11875 -0.00000 0.00003 -0.00000 0.00003 0.11878 D25 -1.95526 -0.00000 0.00003 -0.00000 0.00003 -1.95523 D26 -0.00519 -0.00000 -0.00001 0.00000 -0.00000 -0.00519 D27 -3.13368 -0.00000 0.00001 0.00001 0.00002 -3.13366 D28 -0.00258 0.00000 0.00001 -0.00000 0.00001 -0.00257 D29 -3.13416 0.00000 0.00001 -0.00000 0.00000 -3.13416 D30 1.16565 -0.00000 -0.00001 -0.00000 -0.00001 1.16564 D31 -1.33689 -0.00000 -0.00002 -0.00000 -0.00002 -1.33691 D32 -2.64176 -0.00000 -0.00001 -0.00000 -0.00001 -2.64177 D33 -3.01048 0.00000 -0.00001 -0.00000 -0.00001 -3.01049 D34 0.77017 -0.00000 -0.00002 -0.00000 -0.00002 0.77015 D35 -0.53470 0.00000 -0.00001 -0.00000 -0.00001 -0.53471 D36 -0.91099 -0.00000 -0.00001 -0.00000 -0.00001 -0.91101 D37 2.86966 -0.00000 -0.00002 -0.00000 -0.00002 2.86964 D38 1.56479 -0.00000 -0.00001 -0.00000 -0.00002 1.56477 D39 -0.03783 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0.00003 -0.00001 0.00003 1.25485 D58 -2.01321 0.00000 0.00002 -0.00001 0.00002 -2.01320 D59 -0.21484 0.00000 0.00001 -0.00000 0.00001 -0.21483 D60 -2.55934 0.00000 0.00001 -0.00001 0.00000 -2.55934 D61 2.28503 0.00000 0.00001 0.00000 0.00001 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 0.00000 -0.05947 D63 3.13488 0.00000 0.00001 -0.00000 0.00000 3.13489 D64 -0.20088 -0.00000 0.00001 -0.00000 0.00000 -0.20088 D65 -0.02394 -0.00000 -0.00001 -0.00000 -0.00001 -0.02395 D66 2.92347 -0.00000 -0.00000 0.00000 -0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50637 -0.00000 0.00001 0.00000 0.00001 0.50638 D69 0.50362 -0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 -0.00000 0.00000 0.00000 0.00001 -2.44492 D71 -0.26877 -0.00000 -0.00000 0.00000 -0.00000 -0.26877 D72 2.66663 -0.00000 -0.00001 -0.00000 -0.00001 2.66662 D73 2.75178 0.00000 -0.00002 -0.00000 -0.00002 2.75176 D74 -0.25905 -0.00000 -0.00001 -0.00000 -0.00001 -0.25906 D75 -0.08234 0.00000 0.00008 0.00001 0.00009 -0.08225 D76 3.04451 -0.00000 0.00006 0.00001 0.00007 3.04457 D77 1.24671 0.00000 0.00007 0.00001 0.00008 1.24680 D78 -1.90963 0.00000 0.00006 0.00001 0.00006 -1.90957 D79 -2.69616 0.00000 0.00008 0.00002 0.00009 -2.69607 D80 0.43068 0.00000 0.00006 0.00001 0.00007 0.43075 D81 0.00910 -0.00000 -0.00000 0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 -0.00000 0.00000 0.00000 3.13978 D83 -3.12017 -0.00000 -0.00000 -0.00000 -0.00001 -3.12018 D84 0.01051 -0.00000 -0.00000 0.00000 -0.00000 0.01051 D85 -2.95235 -0.00000 -0.00004 -0.00000 -0.00004 -2.95240 D86 0.18995 -0.00000 -0.00004 -0.00000 -0.00004 0.18991 D87 0.20060 -0.00000 -0.00004 -0.00001 -0.00005 0.20055 D88 -2.94028 -0.00000 -0.00004 -0.00001 -0.00005 -2.94033 D89 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13183 D90 0.02278 0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00001 0.00000 -0.00000 3.13375 D94 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00001 -0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00001 0.00000 0.00001 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12400 0.00000 0.00001 -0.00000 0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 -0.00001 0.00000 -0.00000 -3.13955 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.219062D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678142 5.265794 7.283558 2 9 0 -1.111002 8.029997 3.892699 3 9 0 3.897598 9.709779 3.962329 4 8 0 3.114807 5.645539 4.846767 5 1 0 3.305225 5.419891 3.914591 6 7 0 5.271700 7.433083 0.934593 7 7 0 4.407538 6.016283 2.458087 8 7 0 4.979578 7.079151 3.073192 9 7 0 2.051260 7.512399 8.467068 10 7 0 -0.486718 9.388441 15.400618 11 6 0 4.606384 6.279128 1.178552 12 6 0 5.483538 7.910206 2.148512 13 6 0 4.950060 7.183755 4.521729 14 6 0 3.545535 6.938750 5.042114 15 6 0 2.435108 8.036283 4.933703 16 6 0 1.072688 7.564834 4.587300 17 6 0 0.123251 8.443637 4.216040 18 6 0 0.363702 9.863860 4.398287 19 6 0 1.651384 10.255471 4.347508 20 6 0 2.672408 9.404204 4.442838 21 6 0 3.087057 7.561467 6.294308 22 6 0 2.307730 6.889526 7.353864 23 6 0 1.028108 5.482511 8.855835 24 6 0 1.325771 6.727934 9.335110 25 6 0 0.937898 7.282069 10.646781 26 6 0 0.400865 6.469991 11.652994 27 6 0 0.030731 7.006948 12.875410 28 6 0 0.199865 8.375809 13.111758 29 6 0 0.742307 9.196080 12.116978 30 6 0 1.107083 8.648738 10.896923 31 6 0 -0.179883 8.936363 14.377824 32 1 0 4.258763 5.613528 0.402119 33 1 0 5.981525 8.834243 2.400738 34 1 0 0.846882 6.508621 4.651930 35 1 0 -0.458176 10.489145 4.741276 36 1 0 3.722770 8.338680 6.706020 37 1 0 0.461465 4.693825 9.328490 38 1 0 0.278816 5.404572 11.491295 39 1 0 -0.383009 6.371459 13.650073 40 1 0 0.873973 10.256034 12.302702 41 1 0 1.528053 9.277151 10.121274 42 1 0 5.324953 8.165702 4.797675 43 1 0 5.599265 6.415116 4.949534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188263 0.000000 3 F 5.975413 5.283237 0.000000 4 O 2.854149 4.945033 4.232380 0.000000 5 H 3.744474 5.129931 4.330857 0.977819 0.000000 6 N 7.610530 7.060140 4.029725 4.811716 4.098823 7 N 5.594462 6.047102 4.020534 2.741240 1.921505 8 N 5.649330 6.218590 2.980176 2.945876 2.502909 9 N 2.566544 5.585039 5.341359 4.209855 5.164888 10 N 9.357857 11.604625 12.253976 11.762826 12.730163 11 C 6.846353 6.566630 4.474501 4.010242 3.149160 12 C 6.916839 6.822352 3.007258 4.245019 3.750433 13 C 4.691665 6.152095 2.793099 2.416591 2.487029 14 C 3.363037 4.918873 2.994743 1.376983 1.906827 15 C 3.710853 3.695758 2.425496 2.487007 2.939592 16 C 3.594714 2.338236 3.601597 2.814475 3.168207 17 C 4.682525 1.341278 3.989133 4.144464 4.399871 18 C 5.585226 2.406954 3.564018 5.056080 5.351204 19 C 5.789472 3.576361 2.343421 4.862339 5.128883 20 C 5.117098 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859109 3.272667 2.401442 3.208893 22 C 1.742937 4.996806 4.688712 2.912801 3.870843 23 C 1.715099 5.974797 7.074615 4.522556 5.441055 24 C 2.543793 6.103530 6.661266 4.951510 5.917030 25 C 3.990563 7.097536 7.702954 6.407598 7.375251 26 C 4.708874 8.058632 9.048187 7.373596 8.331920 27 C 6.083944 9.112589 10.084690 8.707701 9.671470 28 C 6.769447 9.318209 9.958151 9.179397 10.147345 29 C 6.299593 8.510774 8.758884 8.431551 9.386549 30 C 4.982652 7.373052 7.549925 7.046598 8.000640 31 C 8.200849 10.565336 11.211893 10.607805 11.575439 32 H 7.357631 6.845279 5.439192 4.589614 3.644748 33 H 7.422592 7.292236 2.747341 4.936494 4.594794 34 H 3.026727 2.593131 4.475470 2.434411 2.787912 35 H 6.189543 2.682102 4.492987 6.019788 6.367411 36 H 3.735865 5.601376 3.072184 3.328581 4.060265 37 H 2.447284 6.568906 8.109408 5.294509 6.158283 38 H 4.436488 8.158623 9.397645 7.228462 8.158789 39 H 6.782576 9.924066 11.104970 9.500519 10.454098 40 H 7.123271 8.923201 8.888336 9.048147 9.982969 41 H 4.915907 6.878602 6.613208 6.597486 7.520619 42 H 5.280939 6.500686 2.262592 3.352369 3.521167 43 H 4.705722 6.982294 3.837324 2.602948 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192417 6.625576 6.152776 0.000000 10 N 15.692313 14.241991 13.681325 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201593 14.609841 13 C 3.610147 2.432270 1.452609 4.906806 12.359993 14 C 4.482827 2.875967 2.439845 3.780508 11.382384 15 C 4.939937 3.754937 3.294227 3.592557 10.950877 16 C 5.566986 4.248857 4.218081 4.001619 11.076332 17 C 6.188347 5.228533 5.172218 4.759797 11.240975 18 C 6.480301 5.909386 5.551288 4.993215 11.045384 19 C 5.720188 5.397872 4.773863 4.965392 11.291344 20 C 4.790555 4.292775 3.550329 4.489897 11.404090 21 C 5.789274 4.341411 3.766942 2.407523 9.951612 22 C 7.091376 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255111 7.183477 2.306171 7.770790 24 C 9.307861 7.569490 7.258462 1.376668 6.866863 25 C 10.636317 8.983057 8.586943 2.458409 5.391225 26 C 11.812565 10.040198 9.744162 3.736381 4.832168 27 C 13.047316 11.342771 10.980882 4.875602 3.509408 28 C 13.224810 11.694981 11.193739 5.074080 2.595323 29 C 12.193002 10.809218 10.209109 4.227290 3.511381 30 C 10.865996 9.435929 8.869644 2.843753 4.834318 31 C 14.584240 13.101580 12.564393 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148647 3.228254 2.129892 7.348103 14.530733 34 H 5.852541 4.211130 4.460616 4.124727 11.207415 35 H 7.527405 6.992469 6.631722 5.388860 10.716060 36 H 6.043894 4.889516 4.045172 2.564757 9.716883 37 H 10.054820 8.032610 8.076626 3.348709 7.733641 38 H 11.852751 9.950849 9.786003 4.090287 5.633832 39 H 13.956583 12.179328 11.879755 5.838745 3.489605 40 H 12.511712 11.286186 10.589260 4.860619 3.493034 41 H 10.090123 8.811874 8.149828 2.474771 5.651828 42 H 3.932298 3.306860 2.067297 4.960677 12.152901 43 H 4.154914 2.790446 2.084614 5.115214 12.454116 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615593 1.517734 0.000000 15 C 4.680084 4.131115 2.687286 1.565049 0.000000 16 C 5.075393 5.051987 3.896606 2.591102 1.482717 17 C 5.831802 5.769913 4.997883 3.828722 2.454722 18 C 6.420074 5.923763 5.313462 4.369765 2.813793 19 C 5.880954 5.002125 4.510772 3.882129 2.425416 20 C 4.915478 3.924081 3.181873 2.683271 1.472572 21 C 5.488507 4.801288 2.599131 1.471723 1.581687 22 C 6.617467 6.182494 3.884516 2.622742 2.681130 23 C 8.507604 8.410276 6.087726 4.796096 4.887179 24 C 8.803027 8.386417 6.042506 4.837521 4.723853 25 C 10.203481 9.658052 7.322797 6.191117 5.953968 26 C 11.288788 10.873958 8.488790 7.335695 7.193072 27 C 12.581049 12.067117 9.696135 8.585978 8.361296 28 C 12.892435 12.178947 9.888071 8.853124 8.484821 29 C 11.961975 11.113193 8.913049 7.937716 7.470619 30 C 10.597494 9.809866 7.586681 6.568782 6.139930 31 C 14.289507 13.516042 11.248579 10.248155 9.840718 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123561 5.452534 4.160388 2.760432 2.221623 35 H 7.487791 6.976913 6.342146 5.359618 3.797980 36 H 5.964514 4.904567 2.758844 2.181697 2.211476 37 H 9.279819 9.333725 7.032225 5.737961 5.863570 38 H 11.218082 10.984304 8.576763 7.390338 7.387660 39 H 13.432848 13.002693 10.603212 9.479042 9.310667 40 H 12.389244 11.395550 9.305746 8.417705 7.852807 41 H 9.921519 9.004407 6.888203 5.944428 5.410490 42 H 4.144099 2.666176 1.086697 2.175198 2.895938 43 H 3.901873 3.177171 1.093293 2.121455 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725798 4.038883 3.620614 2.644911 22 C 3.104070 4.127124 4.621834 4.560544 3.864023 23 C 4.749574 5.578059 6.285491 6.595046 6.128453 24 C 4.827645 5.531236 5.927211 6.117656 5.736739 25 C 6.067572 6.585387 6.785206 7.002215 6.782395 26 C 7.181508 7.699392 8.009401 8.322486 8.108999 27 C 8.371958 8.778230 8.951783 9.268469 9.156067 28 C 8.607316 8.896307 8.841138 9.080315 9.073106 29 C 7.711431 7.960793 7.756768 7.893883 7.915872 30 C 6.402138 6.756049 6.652924 6.765551 6.684024 31 C 9.965158 10.178238 10.037274 10.281090 10.346902 32 H 5.610206 6.297457 7.014712 6.626625 5.763085 33 H 5.521697 6.145508 6.050641 4.955798 3.930049 34 H 1.082012 2.111381 3.399328 3.844318 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480050 4.378077 4.351453 3.677949 2.713041 37 H 5.576304 6.349223 7.144629 7.560291 7.137614 38 H 7.277507 7.886030 8.378736 8.743504 8.450272 39 H 9.256190 9.672187 9.917156 10.284066 10.163970 40 H 8.173706 8.321206 7.930570 7.993089 8.107863 41 H 5.810702 6.126990 5.869627 5.857363 5.793991 42 H 4.299658 5.241493 5.259018 4.250282 2.948863 43 H 4.684332 5.885545 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508898 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448265 6.309158 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050945 9.467981 10.897948 33 H 5.015755 6.466232 8.799928 8.613832 9.790028 34 H 2.970568 3.095095 4.331116 4.712707 6.045225 35 H 4.853028 5.237663 6.648686 6.199394 6.863625 36 H 1.085218 2.126520 4.476674 3.905409 4.939791 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288648 4.841479 2.741015 2.737981 2.161617 39 H 8.219778 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474342 3.737273 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490843 6.216828 7.364719 43 H 3.071437 4.103665 6.084769 6.131385 7.412055 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243898 13.624969 12.745119 11.370421 33 H 11.060637 12.184815 12.180465 11.044712 9.796926 34 H 7.015363 8.278892 8.687561 7.934753 6.606643 35 H 8.041355 8.861651 8.658186 7.583809 6.612800 36 H 6.244966 7.312047 7.310658 6.236727 4.949911 37 H 2.926047 4.256372 5.285693 5.303285 4.303270 38 H 1.084509 2.131883 3.385319 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609150 9.727347 9.769066 8.696811 7.431323 43 H 8.483085 9.704552 9.980969 9.093737 7.780758 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469371 4.163579 0.000000 34 H 10.076764 5.522954 6.069675 0.000000 35 H 9.764816 8.052915 7.048870 4.189956 0.000000 36 H 8.628122 6.888607 4.887025 3.979841 5.095589 37 H 6.626177 9.743994 9.777928 5.031128 7.448087 38 H 4.584321 11.783610 11.265957 6.951154 8.482853 39 H 2.673876 14.058050 13.157513 9.082842 9.814665 40 H 2.675496 13.214898 11.231984 8.519281 7.681414 41 H 4.599064 10.739687 8.923915 6.167858 5.861605 42 H 11.075937 5.193386 2.573586 4.777058 6.232668 43 H 11.342304 4.808167 3.534779 4.762610 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585490 2.283910 0.000000 39 H 8.303448 4.712077 2.456258 0.000000 40 H 6.566181 6.320939 4.954723 4.299458 0.000000 41 H 4.166710 4.772105 4.293532 4.954556 2.478842 42 H 2.497737 7.499048 8.825638 10.684806 8.972521 43 H 3.210386 6.966712 8.492527 10.558829 9.547256 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241859 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2900639516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2559687856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000073 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001153 -0.000000170 0.000000004 2 9 -0.000000251 -0.000001700 0.000000130 3 9 -0.000001153 0.000000824 -0.000000089 4 8 0.000001028 0.000000275 0.000000119 5 1 0.000001103 0.000000597 0.000000090 6 7 0.000000023 0.000001391 0.000000106 7 7 0.000000768 0.000001082 0.000000042 8 7 0.000000216 0.000001331 -0.000000040 9 7 0.000000346 -0.000000071 0.000000165 10 7 -0.000000936 -0.000001064 0.000000053 11 6 0.000000682 0.000001058 -0.000000151 12 6 -0.000000252 0.000001688 -0.000000110 13 6 0.000000345 0.000001328 0.000000028 14 6 0.000000443 0.000000606 -0.000000011 15 6 -0.000000345 0.000000186 -0.000000039 16 6 0.000000107 -0.000000697 0.000000030 17 6 -0.000000443 -0.000001257 -0.000000075 18 6 -0.000001278 -0.000000913 0.000000123 19 6 -0.000001288 -0.000000432 -0.000000108 20 6 -0.000001039 0.000000044 -0.000000118 21 6 -0.000000073 0.000000553 -0.000000188 22 6 0.000000379 0.000000009 -0.000000001 23 6 0.000000971 -0.000000668 0.000000105 24 6 0.000000406 -0.000000361 0.000000009 25 6 0.000000242 -0.000000582 -0.000000015 26 6 0.000000462 -0.000000854 0.000000243 27 6 0.000000365 -0.000001156 -0.000000022 28 6 -0.000000415 -0.000000685 0.000000118 29 6 -0.000000761 -0.000000550 -0.000000177 30 6 -0.000000391 -0.000000160 0.000000143 31 6 -0.000000489 -0.000001094 -0.000000316 32 1 0.000000967 0.000000897 0.000000119 33 1 -0.000000706 0.000001740 -0.000000095 34 1 0.000000554 -0.000000554 0.000000067 35 1 -0.000001531 -0.000001418 -0.000000097 36 1 -0.000000534 0.000000820 -0.000000096 37 1 0.000001557 -0.000000707 0.000000008 38 1 0.000001148 -0.000000708 0.000000153 39 1 0.000000695 -0.000001093 0.000000004 40 1 -0.000001336 -0.000000532 -0.000000098 41 1 -0.000000922 -0.000000260 0.000000028 42 1 -0.000000276 0.000001475 -0.000000030 43 1 0.000000458 0.000001780 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 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 0.000000315 RMS 0.000000087 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 71 148 DE= -1.83D-10 DEPred=-1.22D-10 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00276 0.00430 0.00586 0.01037 0.01345 Eigenvalues --- 0.01404 0.01542 0.01611 0.01774 0.01832 Eigenvalues --- 0.01905 0.01961 0.01989 0.02078 0.02104 Eigenvalues --- 0.02139 0.02161 0.02167 0.02203 0.02210 Eigenvalues --- 0.02222 0.02247 0.02302 0.02397 0.02420 Eigenvalues --- 0.02481 0.02536 0.02625 0.02685 0.03186 Eigenvalues --- 0.03594 0.04175 0.04801 0.05450 0.05628 Eigenvalues --- 0.05862 0.06175 0.06484 0.06821 0.07052 Eigenvalues --- 0.08128 0.08868 0.09352 0.10552 0.12143 Eigenvalues --- 0.13180 0.15257 0.15839 0.15871 0.15992 Eigenvalues --- 0.16006 0.16016 0.16035 0.16084 0.16242 Eigenvalues --- 0.16842 0.17611 0.18952 0.21018 0.21492 Eigenvalues --- 0.22017 0.22629 0.22921 0.23788 0.23902 Eigenvalues --- 0.24090 0.24725 0.24842 0.25003 0.25032 Eigenvalues --- 0.25685 0.25956 0.25990 0.27066 0.28040 Eigenvalues --- 0.29668 0.30184 0.31048 0.31843 0.33141 Eigenvalues --- 0.33425 0.33830 0.34431 0.34968 0.35008 Eigenvalues --- 0.35206 0.35314 0.35395 0.35421 0.35453 Eigenvalues --- 0.35508 0.35609 0.35663 0.35930 0.36048 Eigenvalues --- 0.36095 0.36633 0.37891 0.41085 0.42566 Eigenvalues --- 0.42996 0.43724 0.44706 0.45889 0.46622 Eigenvalues --- 0.47383 0.47743 0.48380 0.49908 0.50465 Eigenvalues --- 0.51794 0.52518 0.52629 0.53715 0.54479 Eigenvalues --- 0.56038 0.56645 0.58335 0.58833 0.61586 Eigenvalues --- 0.64262 0.68540 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.16576770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97045 0.02955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 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0.00000 0.00000 -0.00186 D109 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000010 0.000004 NO Predicted change in Energy=-1.246181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678144 5.265795 7.283555 2 9 0 -1.111008 8.029998 3.892731 3 9 0 3.897594 9.709776 3.962317 4 8 0 3.114814 5.645537 4.846768 5 1 0 3.305229 5.419891 3.914590 6 7 0 5.271695 7.433084 0.934587 7 7 0 4.407537 6.016284 2.458084 8 7 0 4.979578 7.079153 3.073187 9 7 0 2.051273 7.512395 8.467071 10 7 0 -0.486743 9.388447 15.400605 11 6 0 4.606381 6.279128 1.178548 12 6 0 5.483535 7.910208 2.148505 13 6 0 4.950063 7.183756 4.521724 14 6 0 3.545540 6.938749 5.042112 15 6 0 2.435112 8.036281 4.933704 16 6 0 1.072689 7.564832 4.587310 17 6 0 0.123248 8.443636 4.216060 18 6 0 0.363702 9.863859 4.398308 19 6 0 1.651383 10.255469 4.347518 20 6 0 2.672408 9.404201 4.442837 21 6 0 3.087064 7.561466 6.294307 22 6 0 2.307740 6.889524 7.353865 23 6 0 1.028112 5.482511 8.855833 24 6 0 1.325780 6.727932 9.335111 25 6 0 0.937905 7.282067 10.646781 26 6 0 0.400862 6.469992 11.652991 27 6 0 0.030722 7.006950 12.875404 28 6 0 0.199857 8.375811 13.111752 29 6 0 0.742308 9.196080 12.116975 30 6 0 1.107093 8.648736 10.896923 31 6 0 -0.179899 8.936368 14.377813 32 1 0 4.258758 5.613527 0.402117 33 1 0 5.981523 8.834245 2.400730 34 1 0 0.846882 6.508620 4.651942 35 1 0 -0.458173 10.489144 4.741303 36 1 0 3.722776 8.338681 6.706018 37 1 0 0.461463 4.693828 9.328485 38 1 0 0.278808 5.404573 11.491292 39 1 0 -0.383025 6.371463 13.650064 40 1 0 0.873976 10.256035 12.302698 41 1 0 1.528067 9.277148 10.121277 42 1 0 5.324956 8.165703 4.797670 43 1 0 5.599270 6.415118 4.949528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854148 4.945039 4.232380 0.000000 5 H 3.744473 5.129939 4.330853 0.977818 0.000000 6 N 7.610529 7.060157 4.029719 4.811717 4.098824 7 N 5.594461 6.047114 4.020527 2.741240 1.921505 8 N 5.649330 6.218600 2.980171 2.945876 2.502910 9 N 2.566544 5.585027 5.341366 4.209855 5.164887 10 N 9.357857 11.604579 12.253982 11.762826 12.730162 11 C 6.846351 6.566648 4.474494 4.010242 3.149161 12 C 6.916839 6.822365 3.007253 4.245020 3.750434 13 C 4.691667 6.152100 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906826 15 C 3.710848 3.695758 2.425496 2.487008 2.939591 16 C 3.594702 2.338236 3.601596 2.814479 3.168211 17 C 4.682510 1.341278 3.989132 4.144469 4.399877 18 C 5.585213 2.406953 3.564018 5.056084 5.351207 19 C 5.789463 3.576361 2.343421 4.862341 5.128884 20 C 5.117093 4.062670 1.351057 3.806106 4.068690 21 C 2.869455 4.859105 3.272671 2.401442 3.208893 22 C 1.742937 4.996796 4.688716 2.912801 3.870842 23 C 1.715099 5.974772 7.074616 4.522555 5.441053 24 C 2.543793 6.103508 6.661271 4.951509 5.917029 25 C 3.990563 7.097509 7.702959 6.407598 7.375250 26 C 4.708875 8.058598 9.048193 7.373597 8.331921 27 C 6.083945 9.112551 10.084695 8.707702 9.671470 28 C 6.769447 9.318171 9.958157 9.179398 10.147344 29 C 6.299593 8.510741 8.758890 8.431551 9.386548 30 C 4.982652 7.373026 7.549932 7.046597 8.000639 31 C 8.200849 10.565293 11.211899 10.607805 11.575438 32 H 7.357627 6.845298 5.439184 4.589614 3.644747 33 H 7.422593 7.292247 2.747339 4.936495 4.594795 34 H 3.026714 2.593131 4.475469 2.434417 2.787917 35 H 6.189529 2.682101 4.492988 6.019792 6.367415 36 H 3.735866 5.601369 3.072191 3.328581 4.060265 37 H 2.447283 6.568875 8.109407 5.294507 6.158281 38 H 4.436491 8.158589 9.397651 7.228464 8.158791 39 H 6.782578 9.924024 11.104975 9.500520 10.454098 40 H 7.123270 8.923169 8.888342 9.048146 9.982967 41 H 4.915907 6.878582 6.613215 6.597485 7.520618 42 H 5.280940 6.500689 2.262596 3.352369 3.521167 43 H 4.705726 6.982298 3.837325 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152776 0.000000 10 N 15.692314 14.241991 13.681328 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201594 14.609845 13 C 3.610147 2.432270 1.452609 4.906806 12.359999 14 C 4.482827 2.875966 2.439845 3.780509 11.382385 15 C 4.939938 3.754936 3.294226 3.592558 10.950872 16 C 5.566992 4.248861 4.218085 4.001615 11.076314 17 C 6.188359 5.228541 5.172225 4.759789 11.240943 18 C 6.480311 5.909391 5.551293 4.993207 11.045352 19 C 5.720193 5.397873 4.773865 4.965389 11.291326 20 C 4.790555 4.292773 3.550327 4.489899 11.404085 21 C 5.789274 4.341411 3.766942 2.407524 9.951613 22 C 7.091376 5.398182 5.049642 1.301142 8.877149 23 C 9.195589 7.255110 7.183477 2.306171 7.770789 24 C 9.307861 7.569489 7.258463 1.376669 6.866863 25 C 10.636318 8.983057 8.586945 2.458409 5.391224 26 C 11.812567 10.040200 9.744165 3.736382 4.832167 27 C 13.047318 11.342772 10.980886 4.875603 3.509407 28 C 13.224811 11.694981 11.193741 5.074080 2.595322 29 C 12.193002 10.809217 10.209110 4.227290 3.511381 30 C 10.865996 9.435929 8.869644 2.843753 4.834318 31 C 14.584241 13.101580 12.564395 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177900 33 H 2.148646 3.228254 2.129892 7.348105 14.530738 34 H 5.852549 4.211136 4.460622 4.124723 11.207396 35 H 7.527416 6.992474 6.631726 5.388849 10.716018 36 H 6.043895 4.889516 4.045173 2.564757 9.716887 37 H 10.054818 8.032608 8.076626 3.348709 7.733640 38 H 11.852755 9.950851 9.786008 4.090288 5.633830 39 H 13.956585 12.179329 11.879759 5.838746 3.489605 40 H 12.511712 11.286185 10.589260 4.860620 3.493034 41 H 10.090123 8.811873 8.149827 2.474771 5.651827 42 H 3.932299 3.306860 2.067298 4.960677 12.152908 43 H 4.154914 2.790446 2.084614 5.115213 12.454126 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680084 4.131115 2.687286 1.565050 0.000000 16 C 5.075399 5.051991 3.896608 2.591104 1.482717 17 C 5.831813 5.769922 4.997887 3.828724 2.454723 18 C 6.420084 5.923771 5.313464 4.369766 2.813793 19 C 5.880958 5.002129 4.510771 3.882129 2.425416 20 C 4.915477 3.924081 3.181873 2.683271 1.472571 21 C 5.488507 4.801289 2.599131 1.471723 1.581687 22 C 6.617467 6.182495 3.884517 2.622742 2.681129 23 C 8.507603 8.410277 6.087728 4.796096 4.887175 24 C 8.803027 8.386418 6.042507 4.837522 4.723852 25 C 10.203481 9.658054 7.322800 6.191118 5.953966 26 C 11.288789 10.873961 8.488796 7.335697 7.193069 27 C 12.581050 12.067121 9.696141 8.585980 8.361292 28 C 12.892435 12.178950 9.888075 8.853126 8.484817 29 C 11.961975 11.113194 8.913051 7.937716 7.470616 30 C 10.597494 9.809867 7.586683 6.568782 6.139928 31 C 14.289506 13.516045 11.248584 10.248155 9.840713 32 H 1.080144 3.134436 4.462587 4.877955 5.452587 33 H 3.148550 1.079562 2.878652 4.062489 4.430546 34 H 5.123569 5.452540 4.160392 2.760434 2.221623 35 H 7.487801 6.976920 6.342147 5.359618 3.797980 36 H 5.964515 4.904568 2.758845 2.181697 2.211475 37 H 9.279816 9.333725 7.032227 5.737961 5.863564 38 H 11.218084 10.984309 8.576770 7.390342 7.387658 39 H 13.432848 13.002697 10.603219 9.479044 9.310663 40 H 12.389243 11.395551 9.305748 8.417704 7.852804 41 H 9.921519 9.004407 6.888203 5.944428 5.410489 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901873 3.177172 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725794 4.038878 3.620611 2.644911 22 C 3.104065 4.127116 4.621826 4.560539 3.864022 23 C 4.749561 5.578040 6.285474 6.595036 6.128449 24 C 4.827636 5.531221 5.927197 6.117648 5.736738 25 C 6.067562 6.585368 6.785188 7.002206 6.782394 26 C 7.181495 7.699369 8.009378 8.322474 8.108996 27 C 8.371943 8.778204 8.951758 9.268455 9.156063 28 C 8.607302 8.896281 8.841111 9.080300 9.073102 29 C 7.711419 7.960771 7.756745 7.893870 7.915869 30 C 6.402129 6.756031 6.652906 6.765542 6.684023 31 C 9.965141 10.178208 10.037244 10.281073 10.346897 32 H 5.610211 6.297469 7.014723 6.626629 5.763084 33 H 5.521702 6.145517 6.050648 4.955802 3.930050 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378071 4.351445 3.677943 2.713041 37 H 5.576289 6.349200 7.144609 7.560278 7.137608 38 H 7.277495 7.886007 8.378715 8.743492 8.450270 39 H 9.256174 9.672159 9.917128 10.284050 10.163966 40 H 8.173694 8.321184 7.930547 7.993076 8.107860 41 H 5.810696 6.126977 5.869613 5.857356 5.793991 42 H 4.299660 5.241496 5.259018 4.250282 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031939 2.508899 1.400122 27 C 7.277331 5.973775 4.413123 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050942 9.467979 10.897946 33 H 5.015756 6.466233 8.799929 8.613834 9.790031 34 H 2.970566 3.095090 4.331102 4.712697 6.045213 35 H 4.853022 5.237654 6.648666 6.199376 6.863602 36 H 1.085218 2.126520 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741017 2.737982 2.161618 39 H 8.219780 6.866639 5.076042 4.654666 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216829 7.364722 43 H 3.071437 4.103665 6.084773 6.131387 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624967 12.745117 11.370420 33 H 11.060642 12.184820 12.180469 11.044714 9.796928 34 H 7.015348 8.278876 8.687545 7.934740 6.606633 35 H 8.041327 8.861618 8.658152 7.583779 6.612777 36 H 6.244970 7.312051 7.310661 6.236728 4.949911 37 H 2.926048 4.256373 5.285693 5.303285 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609156 9.727354 9.769071 8.696814 7.431325 43 H 8.483093 9.704561 9.980976 9.093741 7.780760 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469376 4.163579 0.000000 34 H 10.076747 5.522961 6.069680 0.000000 35 H 9.764777 8.052926 7.048877 4.189956 0.000000 36 H 8.628125 6.888607 4.887027 3.979839 5.095579 37 H 6.626176 9.743990 9.777929 5.031111 7.448064 38 H 4.584320 11.783610 11.265963 6.951139 8.482826 39 H 2.673876 14.058049 13.157519 9.082824 9.814630 40 H 2.675495 13.214896 11.231986 8.519268 7.681384 41 H 4.599063 10.739686 8.923916 6.167851 5.861587 42 H 11.075943 5.193387 2.573587 4.777061 6.232667 43 H 11.342313 4.808166 3.534779 4.762613 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283913 0.000000 39 H 8.303453 4.712077 2.456257 0.000000 40 H 6.566181 6.320938 4.954723 4.299458 0.000000 41 H 4.166708 4.772105 4.293532 4.954555 2.478841 42 H 2.497738 7.499051 8.825646 10.684813 8.972523 43 H 3.210387 6.966718 8.492537 10.558840 9.547259 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177248 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906279595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565327825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2481 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001259 -0.000000251 0.000000146 2 9 -0.000000261 -0.000001811 -0.000000019 3 9 -0.000001117 0.000000783 -0.000000096 4 8 0.000000892 0.000000503 0.000000153 5 1 0.000001114 0.000000492 -0.000000014 6 7 -0.000000002 0.000001374 -0.000000046 7 7 0.000000810 0.000000989 -0.000000020 8 7 0.000000182 0.000001338 -0.000000041 9 7 -0.000000081 0.000000003 -0.000000115 10 7 -0.000000776 -0.000001153 -0.000000117 11 6 0.000000589 0.000001093 0.000000020 12 6 -0.000000078 0.000001535 0.000000039 13 6 0.000000061 0.000001429 -0.000000021 14 6 0.000000411 0.000000627 0.000000042 15 6 -0.000000264 -0.000000053 0.000000048 16 6 -0.000000049 -0.000000648 -0.000000026 17 6 -0.000000492 -0.000000940 0.000000001 18 6 -0.000001172 -0.000001121 -0.000000124 19 6 -0.000001532 -0.000000358 -0.000000079 20 6 -0.000000818 0.000000405 -0.000000008 21 6 -0.000000008 0.000000423 0.000000076 22 6 0.000000382 0.000000118 0.000000061 23 6 0.000001094 -0.000000445 0.000000101 24 6 0.000000514 -0.000000374 0.000000028 25 6 0.000000118 -0.000000509 0.000000022 26 6 0.000000737 -0.000000729 -0.000000018 27 6 0.000000312 -0.000000908 -0.000000011 28 6 -0.000000302 -0.000000888 -0.000000119 29 6 -0.000000739 -0.000000568 -0.000000040 30 6 -0.000000619 -0.000000506 -0.000000131 31 6 -0.000000753 -0.000000852 0.000000289 32 1 0.000000959 0.000000885 0.000000002 33 1 -0.000000663 0.000001865 -0.000000088 34 1 0.000000523 -0.000000841 0.000000019 35 1 -0.000001482 -0.000001415 -0.000000044 36 1 -0.000000342 0.000000829 -0.000000035 37 1 0.000001516 -0.000000874 0.000000153 38 1 0.000001184 -0.000000898 0.000000059 39 1 0.000000693 -0.000001130 0.000000107 40 1 -0.000001318 -0.000000465 -0.000000052 41 1 -0.000000801 -0.000000215 -0.000000062 42 1 -0.000000284 0.000001606 -0.000000044 43 1 0.000000605 0.000001655 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000059 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 71 147 149 DE= -3.09D-11 DEPred=-1.25D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00333 0.00450 0.00593 0.01037 0.01340 Eigenvalues --- 0.01441 0.01503 0.01591 0.01767 0.01829 Eigenvalues --- 0.01905 0.01962 0.01991 0.02077 0.02104 Eigenvalues --- 0.02139 0.02160 0.02168 0.02203 0.02211 Eigenvalues --- 0.02226 0.02248 0.02294 0.02380 0.02399 Eigenvalues --- 0.02471 0.02536 0.02630 0.02669 0.03109 Eigenvalues --- 0.03580 0.04295 0.04880 0.05489 0.05627 Eigenvalues --- 0.05862 0.06178 0.06558 0.06832 0.07052 Eigenvalues --- 0.08128 0.08786 0.09316 0.10566 0.12129 Eigenvalues --- 0.13164 0.15227 0.15839 0.15870 0.15990 Eigenvalues --- 0.16005 0.16013 0.16031 0.16080 0.16238 Eigenvalues --- 0.16813 0.17610 0.18958 0.21056 0.21306 Eigenvalues --- 0.22017 0.22632 0.22918 0.23789 0.23899 Eigenvalues --- 0.24108 0.24722 0.24852 0.24991 0.25014 Eigenvalues --- 0.25635 0.25807 0.25975 0.27067 0.28070 Eigenvalues --- 0.29657 0.30160 0.31048 0.31779 0.33140 Eigenvalues --- 0.33419 0.33829 0.34403 0.34968 0.35004 Eigenvalues --- 0.35206 0.35309 0.35395 0.35421 0.35452 Eigenvalues --- 0.35490 0.35613 0.35663 0.35921 0.36047 Eigenvalues --- 0.36082 0.36641 0.37655 0.40984 0.42565 Eigenvalues --- 0.42909 0.43707 0.44670 0.45889 0.46620 Eigenvalues --- 0.47349 0.47719 0.48373 0.49869 0.50459 Eigenvalues --- 0.51789 0.52279 0.52633 0.53282 0.54480 Eigenvalues --- 0.54957 0.56650 0.58265 0.58706 0.61483 Eigenvalues --- 0.64261 0.68549 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.67011948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.32940971D-03 Skip linear search -- no minimum in search direction. 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 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 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-0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-6.526012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678152 5.265792 7.283560 2 9 0 -1.111008 8.030003 3.892725 3 9 0 3.897594 9.709776 3.962315 4 8 0 3.114809 5.645539 4.846768 5 1 0 3.305222 5.419893 3.914590 6 7 0 5.271704 7.433079 0.934589 7 7 0 4.407532 6.016286 2.458083 8 7 0 4.979578 7.079151 3.073188 9 7 0 2.051264 7.512399 8.467068 10 7 0 -0.486733 9.388444 15.400610 11 6 0 4.606381 6.279129 1.178548 12 6 0 5.483544 7.910202 2.148507 13 6 0 4.950061 7.183755 4.521725 14 6 0 3.545537 6.938750 5.042112 15 6 0 2.435110 8.036282 4.933703 16 6 0 1.072687 7.564835 4.587307 17 6 0 0.123248 8.443640 4.216056 18 6 0 0.363702 9.863863 4.398305 19 6 0 1.651384 10.255471 4.347516 20 6 0 2.672408 9.404203 4.442836 21 6 0 3.087061 7.561467 6.294307 22 6 0 2.307736 6.889525 7.353865 23 6 0 1.028117 5.482508 8.855836 24 6 0 1.325776 6.727932 9.335110 25 6 0 0.937900 7.282068 10.646779 26 6 0 0.400866 6.469990 11.652992 27 6 0 0.030727 7.006948 12.875406 28 6 0 0.199858 8.375810 13.111753 29 6 0 0.742300 9.196081 12.116973 30 6 0 1.107081 8.648738 10.896920 31 6 0 -0.179894 8.936365 14.377817 32 1 0 4.258757 5.613530 0.402115 33 1 0 5.981538 8.834235 2.400733 34 1 0 0.846880 6.508622 4.651938 35 1 0 -0.458172 10.489148 4.741302 36 1 0 3.722773 8.338682 6.706018 37 1 0 0.461475 4.693822 9.328491 38 1 0 0.278818 5.404571 11.491295 39 1 0 -0.383012 6.371459 13.650069 40 1 0 0.873964 10.256036 12.302695 41 1 0 1.528051 9.277151 10.121272 42 1 0 5.324956 8.165701 4.797671 43 1 0 5.599265 6.415115 4.949530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188259 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854146 4.945038 4.232379 0.000000 5 H 3.744471 5.129936 4.330851 0.977819 0.000000 6 N 7.610531 7.060163 4.029721 4.811719 4.098826 7 N 5.594460 6.047110 4.020525 2.741241 1.921505 8 N 5.649329 6.218601 2.980172 2.945877 2.502910 9 N 2.566544 5.585024 5.341367 4.209854 5.164886 10 N 9.357857 11.604589 12.253986 11.762824 12.730160 11 C 6.846353 6.566647 4.474492 4.010244 3.149162 12 C 6.916840 6.822372 3.007258 4.245022 3.750436 13 C 4.691663 6.152100 2.793100 2.416591 2.487030 14 C 3.363035 4.918876 2.994743 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487007 2.939589 16 C 3.594713 2.338236 3.601595 2.814477 3.168208 17 C 4.682523 1.341278 3.989132 4.144467 4.399874 18 C 5.585224 2.406953 3.564018 5.056082 5.351204 19 C 5.789470 3.576360 2.343421 4.862339 5.128881 20 C 5.117099 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859105 3.272672 2.401442 3.208893 22 C 1.742937 4.996798 4.688717 2.912800 3.870841 23 C 1.715099 5.974784 7.074619 4.522554 5.441052 24 C 2.543793 6.103512 6.661273 4.951508 5.917027 25 C 3.990563 7.097512 7.702962 6.407597 7.375249 26 C 4.708874 8.058607 9.048195 7.373595 8.331919 27 C 6.083944 9.112560 10.084698 8.707700 9.671468 28 C 6.769447 9.318177 9.958159 9.179396 10.147342 29 C 6.299593 8.510743 8.758893 8.431550 9.386547 30 C 4.982652 7.373025 7.549934 7.046596 8.000637 31 C 8.200849 10.565302 11.211902 10.607804 11.575437 32 H 7.357630 6.845296 5.439181 4.589616 3.644749 33 H 7.422595 7.292259 2.747350 4.936497 4.594797 34 H 3.026726 2.593131 4.475468 2.434415 2.787913 35 H 6.189539 2.682102 4.492988 6.019790 6.367412 36 H 3.735865 5.601370 3.072192 3.328581 4.060265 37 H 2.447283 6.568893 8.109411 5.294506 6.158280 38 H 4.436489 8.158601 9.397652 7.228461 8.158788 39 H 6.782576 9.924037 11.104978 9.500518 10.454096 40 H 7.123270 8.923169 8.888345 9.048145 9.982966 41 H 4.915907 6.878576 6.613217 6.597484 7.520617 42 H 5.280937 6.500691 2.262598 3.352369 3.521167 43 H 4.705717 6.982297 3.837326 2.602946 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625576 6.152777 0.000000 10 N 15.692317 14.241990 13.681328 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201597 14.609847 13 C 3.610147 2.432271 1.452609 4.906807 12.359997 14 C 4.482830 2.875966 2.439846 3.780509 11.382384 15 C 4.939943 3.754934 3.294228 3.592556 10.950874 16 C 5.566997 4.248858 4.218086 4.001613 11.076319 17 C 6.188365 5.228538 5.172226 4.759786 11.240951 18 C 6.480318 5.909389 5.551294 4.993203 11.045359 19 C 5.720200 5.397870 4.773866 4.965386 11.291331 20 C 4.790560 4.292771 3.550329 4.489898 11.404088 21 C 5.789277 4.341411 3.766943 2.407524 9.951612 22 C 7.091379 5.398182 5.049643 1.301142 8.877148 23 C 9.195592 7.255109 7.183476 2.306171 7.770789 24 C 9.307864 7.569489 7.258463 1.376669 6.866863 25 C 10.636320 8.983056 8.586945 2.458409 5.391225 26 C 11.812569 10.040198 9.744164 3.736381 4.832167 27 C 13.047319 11.342771 10.980884 4.875602 3.509408 28 C 13.224814 11.694980 11.193742 5.074080 2.595322 29 C 12.193006 10.809217 10.209112 4.227290 3.511381 30 C 10.866000 9.435929 8.869646 2.843753 4.834318 31 C 14.584244 13.101580 12.564395 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177901 33 H 2.148646 3.228254 2.129892 7.348110 14.530742 34 H 5.852553 4.211133 4.460622 4.124721 11.207401 35 H 7.527423 6.992472 6.631728 5.388844 10.716025 36 H 6.043897 4.889516 4.045174 2.564758 9.716886 37 H 10.054821 8.032608 8.076625 3.348709 7.733641 38 H 11.852755 9.950849 9.786005 4.090287 5.633831 39 H 13.956586 12.179328 11.879757 5.838745 3.489605 40 H 12.511716 11.286185 10.589262 4.860619 3.493034 41 H 10.090128 8.811873 8.149830 2.474771 5.651827 42 H 3.932299 3.306860 2.067298 4.960679 12.152907 43 H 4.154912 2.790448 2.084614 5.115214 12.454121 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680086 4.131121 2.687287 1.565049 0.000000 16 C 5.075399 5.051998 3.896608 2.591104 1.482717 17 C 5.831814 5.769930 4.997887 3.828724 2.454723 18 C 6.420084 5.923779 5.313464 4.369765 2.813793 19 C 5.880958 5.002137 4.510772 3.882128 2.425415 20 C 4.915478 3.924088 3.181873 2.683271 1.472572 21 C 5.488508 4.801292 2.599131 1.471723 1.581687 22 C 6.617468 6.182498 3.884516 2.622742 2.681130 23 C 8.507604 8.410279 6.087726 4.796096 4.887179 24 C 8.803028 8.386420 6.042507 4.837521 4.723852 25 C 10.203482 9.658057 7.322800 6.191117 5.953966 26 C 11.288790 10.873962 8.488793 7.335695 7.193070 27 C 12.581050 12.067122 9.696138 8.585979 8.361293 28 C 12.892436 12.178953 9.888074 8.853125 8.484818 29 C 11.961976 11.113199 8.913052 7.937716 7.470615 30 C 10.597495 9.809872 7.586684 6.568782 6.139928 31 C 14.289508 13.516048 11.248583 10.248155 9.840715 32 H 1.080144 3.134436 4.462588 4.877957 5.452587 33 H 3.148550 1.079562 2.878652 4.062493 4.430555 34 H 5.123568 5.452544 4.160391 2.760434 2.221624 35 H 7.487802 6.976929 6.342146 5.359617 3.797979 36 H 5.964516 4.904571 2.758845 2.181698 2.211475 37 H 9.279818 9.333726 7.032224 5.737960 5.863569 38 H 11.218084 10.984309 8.576766 7.390339 7.387659 39 H 13.432849 13.002697 10.603215 9.479043 9.310665 40 H 12.389245 11.395556 9.305749 8.417705 7.852803 41 H 9.921520 9.004412 6.888206 5.944428 5.410487 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901874 3.177169 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640372 3.725794 4.038878 3.620610 2.644911 22 C 3.104067 4.127118 4.621827 4.560540 3.864023 23 C 4.749569 5.578050 6.285483 6.595042 6.128454 24 C 4.827638 5.531224 5.927199 6.117650 5.736740 25 C 6.067563 6.585371 6.785189 7.002207 6.782395 26 C 7.181499 7.699375 8.009384 8.322478 8.108998 27 C 8.371947 8.778211 8.951764 9.268459 9.156066 28 C 8.607304 8.896285 8.841115 9.080303 9.073104 29 C 7.711419 7.960771 7.756745 7.893871 7.915870 30 C 6.402128 6.756029 6.652904 6.765541 6.684023 31 C 9.965146 10.178214 10.037250 10.281077 10.346900 32 H 5.610211 6.297468 7.014721 6.626627 5.763083 33 H 5.521712 6.145529 6.050662 4.955815 3.930062 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351445 3.677943 2.713041 37 H 5.576300 6.349214 7.144621 7.560287 7.137614 38 H 7.277501 7.886016 8.378722 8.743497 8.450272 39 H 9.256180 9.672168 9.917137 10.284056 10.163969 40 H 8.173694 8.321183 7.930545 7.993076 8.107860 41 H 5.810692 6.126972 5.869607 5.857352 5.793990 42 H 4.299661 5.241498 5.259020 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508899 1.400121 27 C 7.277330 5.973774 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467981 10.897947 33 H 5.015761 6.466237 8.799932 8.613838 9.790035 34 H 2.970567 3.095092 4.331110 4.712700 6.045215 35 H 4.853021 5.237654 6.648675 6.199377 6.863602 36 H 1.085218 2.126521 4.476675 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741016 2.737981 2.161618 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474342 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490844 6.216830 7.364723 43 H 3.071436 4.103663 6.084766 6.131384 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624968 12.745118 11.370421 33 H 11.060644 12.184822 12.180473 11.044721 9.796934 34 H 7.015353 8.278881 8.687549 7.934741 6.606633 35 H 8.041332 8.861624 8.658155 7.583777 6.612772 36 H 6.244969 7.312050 7.310660 6.236729 4.949913 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609154 9.727352 9.769071 8.696815 7.431328 43 H 8.483088 9.704556 9.980973 9.093741 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076751 5.522960 6.069688 0.000000 35 H 9.764783 8.052925 7.048891 4.189956 0.000000 36 H 8.628124 6.888608 4.887030 3.979840 5.095578 37 H 6.626177 9.743993 9.777932 5.031122 7.448077 38 H 4.584320 11.783611 11.265963 6.951146 8.482834 39 H 2.673877 14.058050 13.157520 9.082831 9.814639 40 H 2.675496 13.214896 11.231993 8.519268 7.681380 41 H 4.599064 10.739687 8.923925 6.167849 5.861577 42 H 11.075942 5.193387 2.573587 4.777061 6.232668 43 H 11.342309 4.808168 3.534776 4.762612 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585492 2.283911 0.000000 39 H 8.303451 4.712077 2.456257 0.000000 40 H 6.566183 6.320939 4.954723 4.299459 0.000000 41 H 4.166712 4.772106 4.293533 4.954556 2.478841 42 H 2.497739 7.499048 8.825642 10.684810 8.972526 43 H 3.210387 6.966709 8.492529 10.558832 9.547261 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902480318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561528633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000002 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1227 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3233 1112. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001095 -0.000000246 -0.000000009 2 9 -0.000000284 -0.000001781 0.000000046 3 9 -0.000001139 0.000000815 -0.000000086 4 8 0.000001074 0.000000440 -0.000000079 5 1 0.000001069 0.000000460 0.000000135 6 7 0.000000009 0.000001512 -0.000000070 7 7 0.000000795 0.000001040 0.000000071 8 7 0.000000234 0.000001374 0.000000022 9 7 0.000000170 -0.000000051 0.000000083 10 7 -0.000000943 -0.000001063 0.000000005 11 6 0.000000652 0.000001041 0.000000086 12 6 -0.000000286 0.000001521 -0.000000039 13 6 0.000000241 0.000001312 -0.000000033 14 6 0.000000277 0.000000707 -0.000000000 15 6 -0.000000238 0.000000161 -0.000000107 16 6 -0.000000005 -0.000000592 0.000000028 17 6 -0.000000421 -0.000001249 0.000000035 18 6 -0.000001205 -0.000000965 -0.000000012 19 6 -0.000001252 -0.000000251 -0.000000073 20 6 -0.000001066 0.000000017 -0.000000100 21 6 0.000000004 0.000000435 -0.000000045 22 6 0.000000383 0.000000061 0.000000031 23 6 0.000001146 -0.000000515 -0.000000006 24 6 0.000000455 -0.000000344 0.000000069 25 6 0.000000271 -0.000000485 0.000000037 26 6 0.000000561 -0.000000754 0.000000039 27 6 0.000000365 -0.000000784 0.000000124 28 6 -0.000000383 -0.000000822 0.000000036 29 6 -0.000000835 -0.000000605 0.000000070 30 6 -0.000000430 -0.000000474 0.000000033 31 6 -0.000000515 -0.000001094 -0.000000214 32 1 0.000000958 0.000000869 0.000000038 33 1 -0.000000715 0.000001851 -0.000000045 34 1 0.000000538 -0.000000729 0.000000060 35 1 -0.000001538 -0.000001414 -0.000000076 36 1 -0.000000402 0.000000777 -0.000000039 37 1 0.000001478 -0.000000771 0.000000076 38 1 0.000001128 -0.000000816 0.000000069 39 1 0.000000644 -0.000001076 0.000000019 40 1 -0.000001327 -0.000000536 -0.000000071 41 1 -0.000000831 -0.000000237 -0.000000061 42 1 -0.000000351 0.000001550 -0.000000046 43 1 0.000000616 0.000001711 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000085 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 71 147 150 DE= -1.91D-11 DEPred=-6.53D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00310 0.00459 0.00616 0.01037 0.01341 Eigenvalues --- 0.01430 0.01501 0.01588 0.01768 0.01828 Eigenvalues --- 0.01906 0.01960 0.01995 0.02078 0.02104 Eigenvalues --- 0.02139 0.02160 0.02167 0.02203 0.02210 Eigenvalues --- 0.02223 0.02249 0.02287 0.02362 0.02398 Eigenvalues --- 0.02479 0.02537 0.02629 0.02671 0.03100 Eigenvalues --- 0.03600 0.04282 0.04879 0.05465 0.05601 Eigenvalues --- 0.05863 0.06202 0.06614 0.06852 0.07085 Eigenvalues --- 0.08135 0.08820 0.09345 0.10554 0.12173 Eigenvalues --- 0.13178 0.15310 0.15842 0.15871 0.15994 Eigenvalues --- 0.16006 0.16014 0.16039 0.16080 0.16243 Eigenvalues --- 0.16786 0.17613 0.19057 0.21020 0.21429 Eigenvalues --- 0.22018 0.22649 0.22917 0.23802 0.23902 Eigenvalues --- 0.24115 0.24726 0.24871 0.24994 0.25015 Eigenvalues --- 0.25631 0.25835 0.25979 0.27117 0.28156 Eigenvalues --- 0.29695 0.30170 0.31055 0.31702 0.33144 Eigenvalues --- 0.33438 0.33843 0.34406 0.34969 0.35014 Eigenvalues --- 0.35211 0.35322 0.35395 0.35421 0.35451 Eigenvalues --- 0.35507 0.35621 0.35662 0.35919 0.36049 Eigenvalues --- 0.36096 0.36642 0.37625 0.40944 0.42565 Eigenvalues --- 0.42924 0.43756 0.44694 0.45891 0.46623 Eigenvalues --- 0.47412 0.47726 0.48376 0.49874 0.50461 Eigenvalues --- 0.51764 0.52221 0.52675 0.53310 0.54471 Eigenvalues --- 0.54924 0.56654 0.58254 0.58789 0.61474 Eigenvalues --- 0.64272 0.68663 1.28466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.38704500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.10359643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 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2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03214 0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 -0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.58597 D41 2.45197 0.00000 0.00000 0.00000 0.00000 2.45197 D42 -0.09618 0.00000 0.00000 0.00000 0.00000 -0.09618 D43 0.07608 -0.00000 0.00000 -0.00000 -0.00000 0.07608 D44 2.66664 -0.00000 0.00000 -0.00000 -0.00000 2.66663 D45 -2.38878 -0.00000 0.00000 -0.00001 -0.00001 -2.38879 D46 0.20177 -0.00000 0.00000 -0.00000 -0.00000 0.20177 D47 -2.91248 -0.00000 0.00000 -0.00000 -0.00000 -2.91248 D48 0.24615 0.00000 0.00000 -0.00000 -0.00000 0.24615 D49 -0.29181 -0.00000 0.00000 0.00000 0.00000 -0.29181 D50 2.86682 0.00000 0.00000 0.00000 0.00000 2.86682 D51 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 D52 -0.86582 0.00000 0.00000 0.00000 0.00000 -0.86582 D53 0.08922 0.00000 0.00000 0.00000 0.00000 0.08922 D54 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D55 -2.48433 -0.00000 0.00000 -0.00000 -0.00000 -2.48433 D56 0.53081 0.00000 0.00000 0.00000 0.00000 0.53081 D57 1.25486 0.00000 0.00000 0.00000 0.00000 1.25486 D58 -2.01319 0.00000 0.00000 0.00000 0.00000 -2.01319 D59 -0.21482 -0.00000 0.00000 -0.00000 -0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 -0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 -0.00000 -0.00000 -2.82827 D68 0.50638 -0.00000 0.00000 -0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50362 D70 -2.44492 -0.00000 0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 0.00000 0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 0.00000 0.00000 2.66662 D73 2.75176 0.00000 0.00000 -0.00000 -0.00000 2.75176 D74 -0.25906 0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08225 -0.00000 0.00000 -0.00000 -0.00000 -0.08225 D76 3.04457 0.00000 0.00000 0.00000 0.00000 3.04458 D77 1.24680 -0.00000 0.00000 -0.00000 -0.00000 1.24680 D78 -1.90956 0.00000 0.00000 0.00000 0.00000 -1.90956 D79 -2.69607 -0.00000 0.00000 -0.00000 -0.00000 -2.69607 D80 0.43076 -0.00000 0.00000 0.00000 0.00000 0.43076 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95240 -0.00000 0.00000 -0.00002 -0.00002 -2.95241 D86 0.18991 -0.00000 0.00000 -0.00001 -0.00001 0.18990 D87 0.20055 -0.00000 0.00000 -0.00001 -0.00001 0.20054 D88 -2.94033 -0.00000 0.00000 -0.00001 -0.00001 -2.94033 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000016 0.000004 NO Predicted change in Energy=-1.633061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678160 5.265789 7.283560 2 9 0 -1.111010 8.029998 3.892755 3 9 0 3.897591 9.709776 3.962312 4 8 0 3.114818 5.645536 4.846765 5 1 0 3.305232 5.419890 3.914587 6 7 0 5.271685 7.433085 0.934580 7 7 0 4.407538 6.016283 2.458080 8 7 0 4.979576 7.079154 3.073181 9 7 0 2.051279 7.512393 8.467071 10 7 0 -0.486764 9.388455 15.400592 11 6 0 4.606377 6.279127 1.178544 12 6 0 5.483526 7.910211 2.148497 13 6 0 4.950065 7.183757 4.521718 14 6 0 3.545544 6.938748 5.042110 15 6 0 2.435115 8.036280 4.933709 16 6 0 1.072690 7.564832 4.587321 17 6 0 0.123248 8.443636 4.216078 18 6 0 0.363702 9.863860 4.398325 19 6 0 1.651383 10.255469 4.347528 20 6 0 2.672408 9.404201 4.442841 21 6 0 3.087072 7.561463 6.294308 22 6 0 2.307750 6.889520 7.353867 23 6 0 1.028125 5.482506 8.855836 24 6 0 1.325787 6.727929 9.335111 25 6 0 0.937907 7.282066 10.646779 26 6 0 0.400851 6.469994 11.652985 27 6 0 0.030705 7.006955 12.875395 28 6 0 0.199849 8.375815 13.111746 29 6 0 0.742314 9.196080 12.116973 30 6 0 1.107103 8.648734 10.896924 31 6 0 -0.179914 8.936374 14.377804 32 1 0 4.258756 5.613524 0.402114 33 1 0 5.981510 8.834250 2.400720 34 1 0 0.846884 6.508619 4.651953 35 1 0 -0.458171 10.489144 4.741326 36 1 0 3.722787 8.338676 6.706019 37 1 0 0.461479 4.693821 9.328489 38 1 0 0.278789 5.404577 11.491285 39 1 0 -0.383053 6.371471 13.650052 40 1 0 0.873987 10.256033 12.302697 41 1 0 1.528088 9.277143 10.121281 42 1 0 5.324957 8.165705 4.797663 43 1 0 5.599274 6.415120 4.949520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188245 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854149 4.945040 4.232379 0.000000 5 H 3.744474 5.129945 4.330853 0.977818 0.000000 6 N 7.610528 7.060163 4.029717 4.811715 4.098821 7 N 5.594462 6.047125 4.020529 2.741239 1.921504 8 N 5.649330 6.218605 2.980171 2.945876 2.502908 9 N 2.566544 5.585012 5.341368 4.209856 5.164889 10 N 9.357857 11.604543 12.253982 11.762828 12.730163 11 C 6.846352 6.566659 4.474494 4.010241 3.149159 12 C 6.916838 6.822367 3.007249 4.245018 3.750432 13 C 4.691667 6.152101 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994745 1.376983 1.906827 15 C 3.710850 3.695758 2.425497 2.487009 2.939594 16 C 3.594704 2.338236 3.601595 2.814479 3.168216 17 C 4.682511 1.341278 3.989132 4.144469 4.399882 18 C 5.585216 2.406953 3.564017 5.056085 5.351212 19 C 5.789465 3.576361 2.343421 4.862341 5.128887 20 C 5.117096 4.062670 1.351057 3.806106 4.068692 21 C 2.869455 4.859103 3.272674 2.401443 3.208894 22 C 1.742937 4.996790 4.688719 2.912802 3.870844 23 C 1.715099 5.974762 7.074618 4.522556 5.441055 24 C 2.543793 6.103492 6.661273 4.951511 5.917030 25 C 3.990563 7.097486 7.702961 6.407600 7.375252 26 C 4.708875 8.058567 9.048194 7.373600 8.331923 27 C 6.083945 9.112517 10.084696 8.707705 9.671473 28 C 6.769447 9.318140 9.958157 9.179400 10.147346 29 C 6.299594 8.510718 8.758890 8.431552 9.386548 30 C 4.982652 7.373008 7.549932 7.046598 8.000639 31 C 8.200849 10.565259 11.211898 10.607807 11.575440 32 H 7.357628 6.845313 5.439185 4.589612 3.644746 33 H 7.422592 7.292245 2.747332 4.936493 4.594792 34 H 3.026715 2.593131 4.475468 2.434417 2.787923 35 H 6.189531 2.682101 4.492988 6.019793 6.367420 36 H 3.735865 5.601369 3.072198 3.328581 4.060265 37 H 2.447283 6.568866 8.109409 5.294508 6.158282 38 H 4.436491 8.158556 9.397653 7.228469 8.158795 39 H 6.782578 9.923985 11.104977 9.500524 10.454101 40 H 7.123270 8.923148 8.888341 9.048146 9.982967 41 H 4.915907 6.878571 6.613215 6.597484 7.520617 42 H 5.280940 6.500688 2.262596 3.352369 3.521166 43 H 4.705725 6.982299 3.837325 2.602949 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625577 6.152777 0.000000 10 N 15.692314 14.241993 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201594 14.609846 13 C 3.610147 2.432270 1.452609 4.906808 12.360004 14 C 4.482827 2.875968 2.439845 3.780509 11.382386 15 C 4.939940 3.754941 3.294228 3.592553 10.950863 16 C 5.566995 4.248869 4.218088 4.001605 11.076296 17 C 6.188364 5.228551 5.172229 4.759776 11.240915 18 C 6.480316 5.909400 5.551296 4.993196 11.045324 19 C 5.720197 5.397880 4.773867 4.965382 11.291307 20 C 4.790557 4.292778 3.550329 4.489896 11.404075 21 C 5.789275 4.341412 3.766942 2.407524 9.951614 22 C 7.091377 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255111 7.183477 2.306171 7.770789 24 C 9.307861 7.569491 7.258464 1.376669 6.866863 25 C 10.636317 8.983058 8.586946 2.458409 5.391225 26 C 11.812568 10.040203 9.744169 3.736383 4.832167 27 C 13.047319 11.342775 10.980890 4.875604 3.509407 28 C 13.224811 11.694983 11.193744 5.074081 2.595322 29 C 12.193001 10.809218 10.209110 4.227289 3.511381 30 C 10.865994 9.435929 8.869644 2.843752 4.834318 31 C 14.584240 13.101582 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148647 3.228254 2.129892 7.348104 14.530740 34 H 5.852552 4.211143 4.460625 4.124713 11.207378 35 H 7.527421 6.992483 6.631729 5.388837 10.715983 36 H 6.043896 4.889517 4.045173 2.564759 9.716891 37 H 10.054818 8.032609 8.076626 3.348709 7.733640 38 H 11.852758 9.950856 9.786014 4.090290 5.633830 39 H 13.956587 12.179334 11.879765 5.838747 3.489605 40 H 12.511710 11.286185 10.589258 4.860618 3.493034 41 H 10.090121 8.811872 8.149824 2.474769 5.651827 42 H 3.932300 3.306860 2.067297 4.960679 12.152914 43 H 4.154914 2.790444 2.084614 5.115217 12.454136 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615593 1.517735 0.000000 15 C 4.680089 4.131114 2.687286 1.565050 0.000000 16 C 5.075406 5.051992 3.896609 2.591104 1.482717 17 C 5.831823 5.769923 4.997887 3.828724 2.454723 18 C 6.420093 5.923771 5.313464 4.369766 2.813794 19 C 5.880965 5.002129 4.510771 3.882129 2.425415 20 C 4.915482 3.924080 3.181872 2.683272 1.472571 21 C 5.488508 4.801288 2.599130 1.471723 1.581686 22 C 6.617468 6.182495 3.884517 2.622742 2.681128 23 C 8.507603 8.410276 6.087729 4.796096 4.887174 24 C 8.803027 8.386418 6.042509 4.837522 4.723848 25 C 10.203482 9.658054 7.322803 6.191118 5.953960 26 C 11.288791 10.873964 8.488803 7.335699 7.193063 27 C 12.581051 12.067124 9.696148 8.585982 8.361285 28 C 12.892436 12.178951 9.888080 8.853126 8.484809 29 C 11.961974 11.113193 8.913052 7.937715 7.470609 30 C 10.597493 9.809866 7.586683 6.568781 6.139923 31 C 14.289507 13.516046 11.248590 10.248157 9.840705 32 H 1.080144 3.134436 4.462587 4.877956 5.452593 33 H 3.148550 1.079562 2.878652 4.062488 4.430542 34 H 5.123575 5.452540 4.160392 2.760434 2.221624 35 H 7.487810 6.976920 6.342147 5.359619 3.797980 36 H 5.964516 4.904568 2.758843 2.181697 2.211476 37 H 9.279816 9.333724 7.032228 5.737960 5.863563 38 H 11.218087 10.984314 8.576780 7.390346 7.387652 39 H 13.432850 13.002701 10.603228 9.479047 9.310656 40 H 12.389242 11.395548 9.305747 8.417703 7.852797 41 H 9.921517 9.004403 6.888199 5.944425 5.410484 42 H 4.144099 2.666178 1.086697 2.175199 2.895936 43 H 3.901871 3.177172 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725793 4.038877 3.620611 2.644912 22 C 3.104061 4.127112 4.621823 4.560537 3.864022 23 C 4.749556 5.578033 6.285469 6.595033 6.128448 24 C 4.827626 5.531208 5.927186 6.117641 5.736735 25 C 6.067549 6.585350 6.785171 7.002195 6.782389 26 C 7.181479 7.699345 8.009356 8.322460 8.108990 27 C 8.371925 8.778178 8.951732 9.268439 9.156056 28 C 8.607285 8.896257 8.841087 9.080284 9.073094 29 C 7.711405 7.960751 7.756726 7.893857 7.915862 30 C 6.402118 6.756015 6.652891 6.765532 6.684018 31 C 9.965124 10.178181 10.037218 10.281055 10.346888 32 H 5.610221 6.297482 7.014735 6.626639 5.763090 33 H 5.521700 6.145514 6.050644 4.955797 3.930045 34 H 1.082012 2.111380 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378071 4.351447 3.677946 2.713045 37 H 5.576285 6.349194 7.144604 7.560275 7.137607 38 H 7.277478 7.885982 8.378692 8.743478 8.450264 39 H 9.256154 9.672129 9.917100 10.284032 10.163957 40 H 8.173682 8.321167 7.930529 7.993063 8.107853 41 H 5.810689 6.126968 5.869604 5.857349 5.793987 42 H 4.299659 5.241495 5.259016 4.250279 2.948861 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413123 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050942 9.467980 10.897946 33 H 5.015754 6.466232 8.799928 8.613833 9.790030 34 H 2.970564 3.095085 4.331095 4.712687 6.045200 35 H 4.853022 5.237650 6.648660 6.199364 6.863582 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741016 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404963 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759199 4.155281 6.490846 6.216831 7.364725 43 H 3.071435 4.103666 6.084775 6.131391 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624967 12.745116 11.370420 33 H 11.060645 12.184823 12.180469 11.044712 9.796925 34 H 7.015332 8.278858 8.687529 7.934728 6.606623 35 H 8.041300 8.861587 8.658122 7.583755 6.612759 36 H 6.244974 7.312056 7.310664 6.236729 4.949912 37 H 2.926046 4.256372 5.285694 5.303286 4.303272 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727361 9.769076 8.696814 7.431325 43 H 8.483104 9.704573 9.980984 9.093744 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076730 5.522970 6.069678 0.000000 35 H 9.764744 8.052939 7.048873 4.189956 0.000000 36 H 8.628129 6.888609 4.887026 3.979838 5.095581 37 H 6.626176 9.743990 9.777928 5.031105 7.448059 38 H 4.584320 11.783611 11.265968 6.951122 8.482798 39 H 2.673876 14.058049 13.157523 9.082805 9.814595 40 H 2.675495 13.214895 11.231982 8.519257 7.681362 41 H 4.599063 10.739686 8.923910 6.167844 5.861577 42 H 11.075948 5.193387 2.573587 4.777059 6.232665 43 H 11.342322 4.808165 3.534781 4.762615 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566181 6.320940 4.954723 4.299458 0.000000 41 H 4.166706 4.772107 4.293532 4.954555 2.478841 42 H 2.497736 7.499051 8.825656 10.684823 8.972521 43 H 3.210383 6.966720 8.492552 10.558855 9.547260 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908896785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567944996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000017 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001278 -0.000000185 0.000000117 2 9 -0.000000350 -0.000001834 -0.000000013 3 9 -0.000001182 0.000000790 -0.000000051 4 8 0.000000808 0.000000372 0.000000352 5 1 0.000001131 0.000000531 -0.000000144 6 7 0.000000014 0.000001281 -0.000000004 7 7 0.000000740 0.000001038 0.000000000 8 7 0.000000127 0.000001289 -0.000000121 9 7 -0.000000007 -0.000000040 -0.000000011 10 7 -0.000000754 -0.000001175 -0.000000159 11 6 0.000000586 0.000001164 -0.000000066 12 6 0.000000005 0.000001531 0.000000105 13 6 0.000000045 0.000001375 0.000000073 14 6 0.000000562 0.000000960 -0.000000052 15 6 -0.000000474 -0.000000280 -0.000000034 16 6 0.000000007 -0.000000633 -0.000000026 17 6 -0.000000332 -0.000000857 -0.000000025 18 6 -0.000001235 -0.000001230 -0.000000083 19 6 -0.000001586 -0.000000325 -0.000000100 20 6 -0.000000640 0.000000387 -0.000000031 21 6 -0.000000067 0.000000382 0.000000210 22 6 0.000000403 0.000000081 -0.000000046 23 6 0.000001055 -0.000000457 0.000000164 24 6 0.000000482 -0.000000341 -0.000000016 25 6 0.000000093 -0.000000520 0.000000035 26 6 0.000000733 -0.000000729 0.000000011 27 6 0.000000346 -0.000001056 -0.000000082 28 6 -0.000000304 -0.000000870 -0.000000175 29 6 -0.000000734 -0.000000541 -0.000000158 30 6 -0.000000617 -0.000000467 -0.000000132 31 6 -0.000000791 -0.000000786 0.000000445 32 1 0.000000963 0.000000902 0.000000006 33 1 -0.000000630 0.000001821 -0.000000134 34 1 0.000000538 -0.000000782 0.000000027 35 1 -0.000001468 -0.000001378 -0.000000015 36 1 -0.000000378 0.000000883 -0.000000073 37 1 0.000001532 -0.000000874 0.000000130 38 1 0.000001218 -0.000000887 0.000000096 39 1 0.000000724 -0.000001158 0.000000143 40 1 -0.000001335 -0.000000429 -0.000000057 41 1 -0.000000839 -0.000000205 -0.000000046 42 1 -0.000000269 0.000001583 -0.000000051 43 1 0.000000602 0.000001671 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000104 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 69 71 147 151 DE= 1.41D-11 DEPred=-1.63D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00343 0.00424 0.00597 0.01038 0.01361 Eigenvalues --- 0.01416 0.01544 0.01582 0.01754 0.01829 Eigenvalues --- 0.01907 0.01961 0.01996 0.02078 0.02106 Eigenvalues --- 0.02137 0.02160 0.02168 0.02203 0.02211 Eigenvalues --- 0.02225 0.02254 0.02280 0.02365 0.02393 Eigenvalues --- 0.02495 0.02534 0.02630 0.02666 0.03067 Eigenvalues --- 0.03597 0.04266 0.05095 0.05522 0.05659 Eigenvalues --- 0.05864 0.06223 0.06679 0.07036 0.07099 Eigenvalues --- 0.08135 0.08805 0.09332 0.10569 0.12137 Eigenvalues --- 0.13120 0.15297 0.15839 0.15871 0.15994 Eigenvalues --- 0.16006 0.16016 0.16039 0.16077 0.16228 Eigenvalues --- 0.16815 0.17617 0.18989 0.21059 0.21338 Eigenvalues --- 0.22017 0.22647 0.22915 0.23795 0.23900 Eigenvalues --- 0.24103 0.24722 0.24865 0.24992 0.25024 Eigenvalues --- 0.25624 0.25794 0.25979 0.27081 0.28155 Eigenvalues --- 0.29558 0.30167 0.31050 0.31643 0.33146 Eigenvalues --- 0.33430 0.33826 0.34405 0.34970 0.35010 Eigenvalues --- 0.35209 0.35318 0.35395 0.35421 0.35453 Eigenvalues --- 0.35521 0.35621 0.35664 0.35915 0.36045 Eigenvalues --- 0.36096 0.36631 0.37610 0.40957 0.42565 Eigenvalues --- 0.43049 0.43657 0.44676 0.45889 0.46623 Eigenvalues --- 0.47405 0.47718 0.48379 0.49851 0.50469 Eigenvalues --- 0.51747 0.52130 0.52651 0.53318 0.54447 Eigenvalues --- 0.54765 0.56647 0.58235 0.58696 0.61457 Eigenvalues --- 0.64268 0.68656 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.95350356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.43365908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 -0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 0.00000 0.00000 -0.00000 -0.00000 2.02418 A38 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A44 2.19229 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 0.00000 0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A63 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 D1 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 -0.00000 -0.00000 -0.00965 D4 3.12078 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45197 D42 -0.09618 -0.00000 0.00000 -0.00000 -0.00000 -0.09618 D43 0.07608 0.00000 0.00000 0.00000 0.00000 0.07608 D44 2.66663 0.00000 0.00000 0.00000 0.00000 2.66663 D45 -2.38879 0.00000 0.00000 0.00000 0.00000 -2.38878 D46 0.20177 0.00000 0.00000 0.00000 0.00000 0.20177 D47 -2.91248 -0.00000 0.00000 -0.00000 -0.00000 -2.91248 D48 0.24615 -0.00000 0.00000 -0.00000 -0.00000 0.24615 D49 -0.29181 -0.00000 0.00000 -0.00000 -0.00000 -0.29181 D50 2.86682 0.00000 0.00000 -0.00000 -0.00000 2.86682 D51 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 D52 -0.86582 -0.00000 0.00000 -0.00000 -0.00000 -0.86582 D53 0.08922 -0.00000 0.00000 0.00001 0.00001 0.08922 D54 3.10436 -0.00000 0.00000 0.00000 0.00000 3.10436 D55 -2.48433 0.00000 0.00000 0.00000 0.00000 -2.48432 D56 0.53081 -0.00000 0.00000 0.00000 0.00000 0.53081 D57 1.25486 -0.00000 0.00000 0.00001 0.00001 1.25486 D58 -2.01319 -0.00000 0.00000 0.00000 0.00000 -2.01318 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 -0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 -0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82827 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00000 -0.00000 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08225 0.00000 0.00000 0.00001 0.00001 -0.08224 D76 3.04458 -0.00000 0.00000 -0.00000 -0.00000 3.04458 D77 1.24680 0.00000 0.00000 0.00000 0.00000 1.24680 D78 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-0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.459506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678163 5.265789 7.283562 2 9 0 -1.111012 8.030007 3.892748 3 9 0 3.897592 9.709772 3.962304 4 8 0 3.114812 5.645538 4.846768 5 1 0 3.305218 5.419895 3.914588 6 7 0 5.271706 7.433076 0.934584 7 7 0 4.407521 6.016291 2.458078 8 7 0 4.979577 7.079150 3.073183 9 7 0 2.051271 7.512397 8.467069 10 7 0 -0.486756 9.388449 15.400599 11 6 0 4.606372 6.279132 1.178543 12 6 0 5.483550 7.910197 2.148503 13 6 0 4.950063 7.183754 4.521721 14 6 0 3.545540 6.938750 5.042111 15 6 0 2.435112 8.036282 4.933705 16 6 0 1.072687 7.564836 4.587315 17 6 0 0.123246 8.443642 4.216072 18 6 0 0.363703 9.863865 4.398322 19 6 0 1.651386 10.255470 4.347524 20 6 0 2.672410 9.404202 4.442836 21 6 0 3.087066 7.561467 6.294307 22 6 0 2.307743 6.889524 7.353865 23 6 0 1.028127 5.482505 8.855838 24 6 0 1.325784 6.727931 9.335111 25 6 0 0.937903 7.282067 10.646779 26 6 0 0.400867 6.469990 11.652991 27 6 0 0.030723 7.006949 12.875403 28 6 0 0.199849 8.375812 13.111748 29 6 0 0.742294 9.196082 12.116968 30 6 0 1.107082 8.648738 10.896918 31 6 0 -0.179910 8.936369 14.377808 32 1 0 4.258741 5.613537 0.402111 33 1 0 5.981553 8.834225 2.400729 34 1 0 0.846879 6.508624 4.651946 35 1 0 -0.458167 10.489150 4.741326 36 1 0 3.722780 8.338681 6.706017 37 1 0 0.461488 4.693818 9.328494 38 1 0 0.278822 5.404571 11.491296 39 1 0 -0.383018 6.371461 13.650066 40 1 0 0.873954 10.256039 12.302689 41 1 0 1.528052 9.277151 10.121270 42 1 0 5.324959 8.165700 4.797666 43 1 0 5.599267 6.415114 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854143 4.945042 4.232378 0.000000 5 H 3.744469 5.129937 4.330846 0.977819 0.000000 6 N 7.610532 7.060181 4.029717 4.811722 4.098829 7 N 5.594456 6.047110 4.020513 2.741239 1.921504 8 N 5.649327 6.218608 2.980167 2.945878 2.502912 9 N 2.566544 5.585012 5.341373 4.209853 5.164885 10 N 9.357856 11.604554 12.253993 11.762823 12.730158 11 C 6.846352 6.566655 4.474481 4.010246 3.149164 12 C 6.916842 6.822390 3.007259 4.245025 3.750439 13 C 4.691661 6.152104 2.793100 2.416591 2.487031 14 C 3.363034 4.918877 2.994743 1.376983 1.906825 15 C 3.710853 3.695758 2.425497 2.487007 2.939586 16 C 3.594713 2.338236 3.601594 2.814479 3.168206 17 C 4.682522 1.341278 3.989131 4.144470 4.399874 18 C 5.585223 2.406953 3.564018 5.056084 5.351204 19 C 5.789469 3.576359 2.343421 4.862339 5.128878 20 C 5.117100 4.062670 1.351057 3.806105 4.068685 21 C 2.869455 4.859103 3.272676 2.401442 3.208892 22 C 1.742937 4.996791 4.688721 2.912799 3.870839 23 C 1.715099 5.974776 7.074623 4.522552 5.441049 24 C 2.543793 6.103498 6.661278 4.951506 5.917025 25 C 3.990563 7.097492 7.702968 6.407596 7.375247 26 C 4.708874 8.058585 9.048201 7.373594 8.331917 27 C 6.083944 9.112535 10.084704 8.707699 9.671467 28 C 6.769446 9.318148 9.958166 9.179395 10.147340 29 C 6.299593 8.510715 8.758900 8.431549 9.386545 30 C 4.982652 7.373002 7.549941 7.046595 8.000635 31 C 8.200848 10.565269 11.211909 10.607803 11.575435 32 H 7.357628 6.845300 5.439167 4.589616 3.644749 33 H 7.422598 7.292282 2.747361 4.936501 4.594801 34 H 3.026726 2.593131 4.475467 2.434418 2.787913 35 H 6.189537 2.682103 4.492988 6.019791 6.367411 36 H 3.735864 5.601366 3.072199 3.328581 4.060265 37 H 2.447283 6.568884 8.109414 5.294503 6.158276 38 H 4.436489 8.158583 9.397658 7.228461 8.158787 39 H 6.782576 9.924011 11.104984 9.500517 10.454094 40 H 7.123270 8.923138 8.888353 9.048144 9.982964 41 H 4.915907 6.878554 6.613225 6.597484 7.520615 42 H 5.280936 6.500693 2.262601 3.352369 3.521168 43 H 4.705713 6.982299 3.837326 2.602945 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625573 6.152778 0.000000 10 N 15.692321 14.241988 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201601 14.609854 13 C 3.610147 2.432271 1.452610 4.906809 12.360002 14 C 4.482832 2.875963 2.439846 3.780509 11.382386 15 C 4.939948 3.754928 3.294228 3.592555 10.950869 16 C 5.567007 4.248853 4.218089 4.001608 11.076305 17 C 6.188380 5.228535 5.172231 4.759776 11.240925 18 C 6.480332 5.909385 5.551298 4.993194 11.045334 19 C 5.720208 5.397863 4.773867 4.965381 11.291317 20 C 4.790564 4.292762 3.550328 4.489898 11.404085 21 C 5.789280 4.341408 3.766944 2.407524 9.951614 22 C 7.091382 5.398179 5.049643 1.301142 8.877149 23 C 9.195594 7.255106 7.183476 2.306171 7.770789 24 C 9.307866 7.569485 7.258464 1.376669 6.866862 25 C 10.636323 8.983054 8.586947 2.458409 5.391224 26 C 11.812572 10.040196 9.744166 3.736382 4.832167 27 C 13.047323 11.342769 10.980887 4.875602 3.509407 28 C 13.224817 11.694978 11.193744 5.074080 2.595322 29 C 12.193009 10.809214 10.209114 4.227290 3.511381 30 C 10.866003 9.435925 8.869648 2.843753 4.834318 31 C 14.584247 13.101577 12.564398 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177897 33 H 2.148646 3.228254 2.129892 7.348118 14.530754 34 H 5.852562 4.211130 4.460626 4.124716 11.207386 35 H 7.527437 6.992468 6.631731 5.388831 10.715991 36 H 6.043900 4.889514 4.045175 2.564759 9.716890 37 H 10.054822 8.032604 8.076624 3.348710 7.733640 38 H 11.852758 9.950848 9.786007 4.090288 5.633830 39 H 13.956589 12.179326 11.879760 5.838746 3.489605 40 H 12.511720 11.286182 10.589265 4.860619 3.493035 41 H 10.090131 8.811870 8.149832 2.474772 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152914 43 H 4.154911 2.790452 2.084615 5.115215 12.454129 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615600 1.517734 0.000000 15 C 4.680084 4.131128 2.687286 1.565049 0.000000 16 C 5.075401 5.052009 3.896610 2.591105 1.482717 17 C 5.831818 5.769945 4.997889 3.828725 2.454723 18 C 6.420087 5.923794 5.313465 4.369765 2.813793 19 C 5.880956 5.002148 4.510771 3.882126 2.425414 20 C 4.915473 3.924095 3.181872 2.683270 1.472572 21 C 5.488508 4.801296 2.599131 1.471724 1.581686 22 C 6.617468 6.182501 3.884516 2.622741 2.681129 23 C 8.507603 8.410281 6.087725 4.796095 4.887178 24 C 8.803027 8.386424 6.042507 4.837521 4.723851 25 C 10.203481 9.658061 7.322802 6.191118 5.953964 26 C 11.288789 10.873967 8.488796 7.335696 7.193068 27 C 12.581050 12.067127 9.696142 8.585980 8.361290 28 C 12.892435 12.178959 9.888078 8.853126 8.484814 29 C 11.961975 11.113204 8.913056 7.937717 7.470612 30 C 10.597494 9.809877 7.586687 6.568783 6.139925 31 C 14.289507 13.516054 11.248588 10.248156 9.840710 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878652 4.062498 4.430567 34 H 5.123571 5.452555 4.160393 2.760435 2.221623 35 H 7.487805 6.976943 6.342146 5.359616 3.797979 36 H 5.964515 4.904574 2.758846 2.181698 2.211475 37 H 9.279816 9.333728 7.032222 5.737959 5.863568 38 H 11.218084 10.984313 8.576768 7.390341 7.387658 39 H 13.432848 13.002703 10.603219 9.479044 9.310662 40 H 12.389243 11.395562 9.305754 8.417705 7.852799 41 H 9.921519 9.004418 6.888208 5.944429 5.410485 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901876 3.177167 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762590 2.373859 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640371 3.725792 4.038874 3.620607 2.644912 22 C 3.104064 4.127113 4.621821 4.560536 3.864024 23 C 4.749566 5.578044 6.285477 6.595039 6.128455 24 C 4.827632 5.531213 5.927189 6.117644 5.736740 25 C 6.067555 6.585356 6.785175 7.002199 6.782395 26 C 7.181491 7.699360 8.009369 8.322470 8.108998 27 C 8.371937 8.778192 8.951746 9.268449 9.156064 28 C 8.607292 8.896264 8.841094 9.080291 9.073102 29 C 7.711407 7.960750 7.756724 7.893859 7.915868 30 C 6.402118 6.756012 6.652886 6.765532 6.684022 31 C 9.965132 10.178191 10.037226 10.281064 10.346896 32 H 5.610209 6.297469 7.014721 6.626623 5.763076 33 H 5.521728 6.145550 6.050684 4.955835 3.930077 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351440 3.677940 2.713042 37 H 5.576296 6.349208 7.144616 7.560284 7.137615 38 H 7.277494 7.886003 8.378710 8.743491 8.450272 39 H 9.256169 9.672150 9.917119 10.284046 10.163967 40 H 8.173681 8.321161 7.930522 7.993062 8.107858 41 H 5.810683 6.126955 5.869589 5.857343 5.793989 42 H 4.299663 5.241499 5.259020 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309158 5.212488 4.271560 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767927 2.485271 1.399636 31 C 8.826464 7.727468 6.624249 5.707285 4.231642 32 H 6.315476 7.332219 9.050941 9.467978 10.897944 33 H 5.015767 6.466244 8.799937 8.613845 9.790043 34 H 2.970566 3.095089 4.331106 4.712693 6.045206 35 H 4.853016 5.237646 6.648667 6.199364 6.863583 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219780 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474343 3.737273 4.031201 2.675347 2.145878 42 H 2.759202 4.155282 6.490844 6.216831 7.364726 43 H 3.071436 4.103662 6.084765 6.131385 7.412059 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786293 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924723 13.243895 13.624964 12.745113 11.370417 33 H 11.060652 12.184831 12.180483 11.044731 9.796944 34 H 7.015344 8.278869 8.687536 7.934729 6.606623 35 H 8.041313 8.861600 8.658126 7.583748 6.612748 36 H 6.244971 7.312053 7.310664 6.236732 4.949916 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405235 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146345 1.083397 42 H 8.609158 9.727357 9.769076 8.696821 7.431332 43 H 8.483091 9.704560 9.980979 9.093746 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076737 5.522960 6.069702 0.000000 35 H 9.764750 8.052926 7.048913 4.189956 0.000000 36 H 8.628128 6.888606 4.887037 3.979839 5.095571 37 H 6.626176 9.743989 9.777936 5.031117 7.448071 38 H 4.584320 11.783609 11.265970 6.951138 8.482818 39 H 2.673877 14.058047 13.157529 9.082820 9.814615 40 H 2.675496 13.214892 11.232005 8.519255 7.681347 41 H 4.599063 10.739683 8.923935 6.167839 5.861554 42 H 11.075948 5.193386 2.573587 4.777063 6.232667 43 H 11.342316 4.808171 3.534771 4.762613 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585495 2.283911 0.000000 39 H 8.303454 4.712076 2.456257 0.000000 40 H 6.566186 6.320939 4.954723 4.299459 0.000000 41 H 4.166714 4.772106 4.293533 4.954556 2.478841 42 H 2.497740 7.499048 8.825645 10.684815 8.972532 43 H 3.210386 6.966707 8.492532 10.558837 9.547267 41 42 43 41 H 0.000000 42 H 6.632691 0.000000 43 H 7.177255 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905777424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564825676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001068 -0.000000341 0.000000040 2 9 -0.000000287 -0.000001824 0.000000015 3 9 -0.000001172 0.000000831 -0.000000130 4 8 0.000001096 0.000000522 -0.000000257 5 1 0.000001041 0.000000416 0.000000220 6 7 0.000000051 0.000001557 -0.000000303 7 7 0.000000830 0.000001107 0.000000008 8 7 0.000000168 0.000001351 0.000000108 9 7 -0.000000052 0.000000020 -0.000000009 10 7 -0.000000871 -0.000001080 -0.000000052 11 6 0.000000585 0.000000990 0.000000306 12 6 -0.000000242 0.000001348 0.000000097 13 6 0.000000173 0.000001350 -0.000000141 14 6 0.000000166 0.000000630 0.000000022 15 6 -0.000000138 0.000000160 -0.000000132 16 6 -0.000000083 -0.000000500 0.000000032 17 6 -0.000000454 -0.000001273 0.000000057 18 6 -0.000001133 -0.000001040 -0.000000062 19 6 -0.000001241 -0.000000049 -0.000000135 20 6 -0.000001034 -0.000000005 0.000000019 21 6 0.000000029 0.000000426 0.000000021 22 6 0.000000514 0.000000040 0.000000138 23 6 0.000001271 -0.000000412 -0.000000111 24 6 0.000000511 -0.000000325 0.000000112 25 6 0.000000209 -0.000000393 0.000000045 26 6 0.000000769 -0.000000701 -0.000000120 27 6 0.000000308 -0.000000563 0.000000203 28 6 -0.000000330 -0.000000945 -0.000000091 29 6 -0.000000836 -0.000000613 0.000000198 30 6 -0.000000598 -0.000000725 -0.000000142 31 6 -0.000000641 -0.000001018 0.000000062 32 1 0.000000948 0.000000857 -0.000000035 33 1 -0.000000690 0.000001973 0.000000004 34 1 0.000000515 -0.000000854 0.000000030 35 1 -0.000001533 -0.000001409 -0.000000051 36 1 -0.000000371 0.000000834 0.000000006 37 1 0.000001432 -0.000000839 0.000000142 38 1 0.000001147 -0.000000913 0.000000024 39 1 0.000000644 -0.000001081 0.000000069 40 1 -0.000001325 -0.000000516 -0.000000041 41 1 -0.000000766 -0.000000216 -0.000000131 42 1 -0.000000378 0.000001592 -0.000000024 43 1 0.000000697 0.000001630 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000073 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 71 147 152 DE= -1.50D-11 DEPred=-2.46D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00302 0.00419 0.00599 0.01038 0.01349 Eigenvalues --- 0.01435 0.01485 0.01582 0.01757 0.01830 Eigenvalues --- 0.01907 0.01961 0.01999 0.02078 0.02105 Eigenvalues --- 0.02138 0.02160 0.02167 0.02203 0.02212 Eigenvalues --- 0.02225 0.02249 0.02285 0.02375 0.02392 Eigenvalues --- 0.02479 0.02535 0.02634 0.02668 0.03067 Eigenvalues --- 0.03604 0.04304 0.04902 0.05508 0.05598 Eigenvalues --- 0.05864 0.06225 0.06743 0.06887 0.07157 Eigenvalues --- 0.08151 0.08831 0.09346 0.10588 0.12182 Eigenvalues --- 0.13150 0.15315 0.15847 0.15871 0.15994 Eigenvalues --- 0.16006 0.16014 0.16043 0.16079 0.16246 Eigenvalues --- 0.16813 0.17620 0.19174 0.21075 0.21395 Eigenvalues --- 0.22018 0.22646 0.22915 0.23801 0.23903 Eigenvalues --- 0.24102 0.24731 0.24879 0.24993 0.25017 Eigenvalues --- 0.25658 0.25829 0.25981 0.27134 0.28128 Eigenvalues --- 0.29675 0.30174 0.31057 0.31760 0.33148 Eigenvalues --- 0.33438 0.33847 0.34413 0.34969 0.35016 Eigenvalues --- 0.35211 0.35326 0.35396 0.35421 0.35451 Eigenvalues --- 0.35508 0.35621 0.35664 0.35916 0.36050 Eigenvalues --- 0.36099 0.36645 0.37702 0.40988 0.42566 Eigenvalues --- 0.42829 0.43894 0.44745 0.45893 0.46625 Eigenvalues --- 0.47472 0.47734 0.48385 0.49906 0.50464 Eigenvalues --- 0.51774 0.52320 0.52716 0.53443 0.54476 Eigenvalues --- 0.55200 0.56656 0.58264 0.58896 0.61505 Eigenvalues --- 0.64275 0.68716 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.41072656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02185202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 -0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19228 A45 2.03011 -0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 -0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A62 2.10112 -0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 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0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000009 0.000004 NO Predicted change in Energy=-6.241456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678173 5.265784 7.283564 2 9 0 -1.111014 8.030007 3.892768 3 9 0 3.897590 9.709772 3.962303 4 8 0 3.114815 5.645536 4.846764 5 1 0 3.305223 5.419892 3.914585 6 7 0 5.271695 7.433081 0.934579 7 7 0 4.407526 6.016288 2.458075 8 7 0 4.979575 7.079152 3.073179 9 7 0 2.051276 7.512395 8.467069 10 7 0 -0.486770 9.388456 15.400589 11 6 0 4.606372 6.279131 1.178540 12 6 0 5.483538 7.910203 2.148497 13 6 0 4.950064 7.183754 4.521716 14 6 0 3.545543 6.938747 5.042109 15 6 0 2.435116 8.036281 4.933709 16 6 0 1.072688 7.564835 4.587325 17 6 0 0.123246 8.443642 4.216087 18 6 0 0.363704 9.863864 4.398336 19 6 0 1.651386 10.255470 4.347533 20 6 0 2.672410 9.404201 4.442840 21 6 0 3.087074 7.561463 6.294308 22 6 0 2.307752 6.889520 7.353867 23 6 0 1.028135 5.482502 8.855839 24 6 0 1.325789 6.727928 9.335111 25 6 0 0.937905 7.282067 10.646777 26 6 0 0.400857 6.469993 11.652986 27 6 0 0.030710 7.006954 12.875396 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742300 9.196082 12.116966 30 6 0 1.107091 8.648736 10.896918 31 6 0 -0.179920 8.936375 14.377800 32 1 0 4.258744 5.613533 0.402108 33 1 0 5.981534 8.834236 2.400722 34 1 0 0.846881 6.508623 4.651956 35 1 0 -0.458165 10.489150 4.741342 36 1 0 3.722789 8.338675 6.706017 37 1 0 0.461495 4.693814 9.328495 38 1 0 0.278805 5.404574 11.491289 39 1 0 -0.383041 6.371468 13.650055 40 1 0 0.873966 10.256037 12.302688 41 1 0 1.528070 9.277146 10.121272 42 1 0 5.324958 8.165701 4.797661 43 1 0 5.599272 6.415116 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975418 5.283234 0.000000 4 O 2.854146 4.945041 4.232378 0.000000 5 H 3.744472 5.129944 4.330848 0.977818 0.000000 6 N 7.610532 7.060183 4.029714 4.811719 4.098826 7 N 5.594459 6.047123 4.020517 2.741239 1.921504 8 N 5.649328 6.218611 2.980167 2.945877 2.502911 9 N 2.566544 5.585000 5.341372 4.209855 5.164887 10 N 9.357857 11.604525 12.253989 11.762827 12.730162 11 C 6.846353 6.566666 4.474484 4.010244 3.149162 12 C 6.916840 6.822386 3.007253 4.245022 3.750436 13 C 4.691662 6.152104 2.793100 2.416591 2.487030 14 C 3.363034 4.918877 2.994745 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487008 2.939590 16 C 3.594712 2.338236 3.601594 2.814480 3.168213 17 C 4.682520 1.341278 3.989131 4.144470 4.399880 18 C 5.585223 2.406953 3.564017 5.056084 5.351209 19 C 5.789470 3.576360 2.343421 4.862340 5.128883 20 C 5.117100 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272677 2.401443 3.208893 22 C 1.742937 4.996786 4.688722 2.912801 3.870842 23 C 1.715099 5.974764 7.074622 4.522554 5.441052 24 C 2.543793 6.103483 6.661278 4.951509 5.917028 25 C 3.990563 7.097473 7.702966 6.407599 7.375250 26 C 4.708874 8.058559 9.048200 7.373598 8.331921 27 C 6.083945 9.112506 10.084702 8.707703 9.671470 28 C 6.769447 9.318123 9.958163 9.179398 10.147343 29 C 6.299594 8.510695 8.758897 8.431551 9.386547 30 C 4.982652 7.372986 7.549938 7.046597 8.000637 31 C 8.200849 10.565242 11.211905 10.607806 11.575438 32 H 7.357630 6.845317 5.439172 4.589615 3.644748 33 H 7.422595 7.292271 2.747347 4.936498 4.594797 34 H 3.026723 2.593131 4.475467 2.434418 2.787920 35 H 6.189538 2.682102 4.492988 6.019792 6.367417 36 H 3.735864 5.601366 3.072203 3.328582 4.060265 37 H 2.447283 6.568872 8.109414 5.294506 6.158279 38 H 4.436490 8.158554 9.397657 7.228466 8.158792 39 H 6.782577 9.923978 11.104982 9.500522 10.454099 40 H 7.123270 8.923122 8.888348 9.048145 9.982965 41 H 4.915907 6.878545 6.613221 6.597484 7.520616 42 H 5.280935 6.500690 2.262600 3.352369 3.521167 43 H 4.705715 6.982301 3.837326 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692319 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201599 14.609852 13 C 3.610147 2.432270 1.452609 4.906810 12.360006 14 C 4.482831 2.875965 2.439846 3.780509 11.382387 15 C 4.939947 3.754935 3.294229 3.592551 10.950862 16 C 5.567007 4.248864 4.218091 4.001599 11.076289 17 C 6.188381 5.228547 5.172234 4.759765 11.240903 18 C 6.480331 5.909395 5.551300 4.993185 11.045311 19 C 5.720207 5.397872 4.773868 4.965375 11.291301 20 C 4.790563 4.292770 3.550329 4.489895 11.404075 21 C 5.789279 4.341410 3.766943 2.407524 9.951614 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183476 2.306171 7.770789 24 C 9.307865 7.569488 7.258464 1.376669 6.866863 25 C 10.636322 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040200 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980890 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074081 2.595322 29 C 12.193006 10.809216 10.209113 4.227290 3.511381 30 C 10.865999 9.435927 8.869646 2.843752 4.834318 31 C 14.584245 13.101581 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177898 33 H 2.148647 3.228254 2.129892 7.348112 14.530749 34 H 5.852563 4.211140 4.460628 4.124707 11.207372 35 H 7.527437 6.992478 6.631732 5.388822 10.715964 36 H 6.043899 4.889515 4.045173 2.564761 9.716893 37 H 10.054821 8.032606 8.076624 3.348709 7.733641 38 H 11.852760 9.950853 9.786012 4.090290 5.633831 39 H 13.956590 12.179331 11.879764 5.838747 3.489605 40 H 12.511715 11.286183 10.589262 4.860619 3.493035 41 H 10.090126 8.811870 8.149828 2.474769 5.651828 42 H 3.932299 3.306860 2.067297 4.960681 12.152917 43 H 4.154912 2.790449 2.084614 5.115218 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680088 4.131124 2.687286 1.565049 0.000000 16 C 5.075408 5.052006 3.896610 2.591104 1.482717 17 C 5.831828 5.769941 4.997889 3.828725 2.454723 18 C 6.420096 5.923788 5.313465 4.369765 2.813793 19 C 5.880964 5.002142 4.510771 3.882128 2.425415 20 C 4.915478 3.924090 3.181872 2.683271 1.472571 21 C 5.488508 4.801293 2.599130 1.471723 1.581686 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410279 6.087726 4.796095 4.887176 24 C 8.803028 8.386422 6.042509 4.837522 4.723847 25 C 10.203482 9.658059 7.322804 6.191118 5.953959 26 C 11.288791 10.873967 8.488801 7.335698 7.193063 27 C 12.581051 12.067127 9.696147 8.585982 8.361284 28 C 12.892436 12.178956 9.888081 8.853127 8.484808 29 C 11.961975 11.113200 8.913056 7.937716 7.470606 30 C 10.597494 9.809872 7.586686 6.568782 6.139920 31 C 14.289507 13.516052 11.248591 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452589 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123579 5.452552 4.160394 2.760435 2.221624 35 H 7.487814 6.976937 6.342146 5.359617 3.797979 36 H 5.964516 4.904571 2.758843 2.181698 2.211476 37 H 9.279817 9.333726 7.032224 5.737959 5.863566 38 H 11.218087 10.984316 8.576776 7.390344 7.387653 39 H 13.432851 13.002704 10.603226 9.479046 9.310656 40 H 12.389242 11.395556 9.305752 8.417704 7.852794 41 H 9.921517 9.004411 6.888205 5.944427 5.410480 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725791 4.038874 3.620609 2.644913 22 C 3.104060 4.127108 4.621819 4.560535 3.864023 23 C 4.749559 5.578035 6.285471 6.595036 6.128452 24 C 4.827623 5.531201 5.927179 6.117638 5.736736 25 C 6.067544 6.585340 6.785161 7.002190 6.782389 26 C 7.181476 7.699339 8.009350 8.322458 8.108991 27 C 8.371921 8.778170 8.951725 9.268436 9.156056 28 C 8.607278 8.896244 8.841074 9.080278 9.073094 29 C 7.711396 7.960734 7.756708 7.893848 7.915861 30 C 6.402108 6.755999 6.652874 6.765523 6.684016 31 C 9.965117 10.178169 10.037205 10.281049 10.346888 32 H 5.610220 6.297483 7.014734 6.626634 5.763084 33 H 5.521718 6.145539 6.050669 4.955820 3.930064 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378069 4.351442 3.677943 2.713045 37 H 5.576290 6.349199 7.144610 7.560280 7.137612 38 H 7.277479 7.885981 8.378691 8.743479 8.450266 39 H 9.256152 9.672125 9.917095 10.284031 10.163959 40 H 8.173671 8.321147 7.930508 7.993052 8.107851 41 H 5.810676 6.126947 5.869582 5.857337 5.793984 42 H 4.299660 5.241496 5.259017 4.250280 2.948862 43 H 4.684335 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127038 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897946 33 H 5.015761 6.466238 8.799933 8.613840 9.790038 34 H 2.970565 3.095084 4.331098 4.712683 6.045195 35 H 4.853017 5.237644 6.648661 6.199354 6.863567 36 H 1.085218 2.126521 4.476675 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219782 6.866639 5.076041 4.654666 3.404962 40 H 6.946885 6.154674 5.889922 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759199 4.155281 6.490844 6.216831 7.364727 43 H 3.071434 4.103664 6.084768 6.131389 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745115 11.370418 33 H 11.060650 12.184829 12.180478 11.044723 9.796935 34 H 7.015329 8.278854 8.687523 7.934718 6.606613 35 H 8.041291 8.861575 8.658104 7.583731 6.612735 36 H 6.244974 7.312056 7.310666 6.236733 4.949916 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769078 8.696819 7.431329 43 H 8.483101 9.704571 9.980986 9.093749 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076723 5.522970 6.069694 0.000000 35 H 9.764725 8.052939 7.048898 4.189956 0.000000 36 H 8.628131 6.888608 4.887031 3.979838 5.095574 37 H 6.626177 9.743991 9.777932 5.031110 7.448064 38 H 4.584320 11.783612 11.265971 6.951123 8.482795 39 H 2.673876 14.058049 13.157528 9.082803 9.814587 40 H 2.675496 13.214892 11.231994 8.519246 7.681333 41 H 4.599064 10.739683 8.923923 6.167833 5.861547 42 H 11.075951 5.193386 2.573587 4.777061 6.232664 43 H 11.342324 4.808168 3.534774 4.762615 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566186 6.320940 4.954723 4.299458 0.000000 41 H 4.166712 4.772107 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825652 10.684821 8.972528 43 H 3.210383 6.966712 8.492546 10.558851 9.547267 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908721952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567770157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001202 -0.000000191 0.000000061 2 9 -0.000000303 -0.000001810 0.000000015 3 9 -0.000001098 0.000000811 -0.000000081 4 8 0.000000901 0.000000393 0.000000220 5 1 0.000001123 0.000000496 -0.000000078 6 7 0.000000013 0.000001345 0.000000104 7 7 0.000000684 0.000000962 0.000000012 8 7 0.000000202 0.000001374 -0.000000051 9 7 0.000000107 -0.000000064 0.000000050 10 7 -0.000000852 -0.000001100 -0.000000024 11 6 0.000000632 0.000001163 -0.000000075 12 6 -0.000000077 0.000001572 -0.000000079 13 6 0.000000113 0.000001329 0.000000086 14 6 0.000000455 0.000000914 -0.000000035 15 6 -0.000000362 -0.000000161 -0.000000029 16 6 -0.000000032 -0.000000622 -0.000000008 17 6 -0.000000364 -0.000000988 -0.000000042 18 6 -0.000001190 -0.000001107 -0.000000061 19 6 -0.000001523 -0.000000346 -0.000000076 20 6 -0.000000861 0.000000283 -0.000000034 21 6 -0.000000065 0.000000392 0.000000116 22 6 0.000000379 0.000000078 -0.000000045 23 6 0.000001103 -0.000000478 0.000000108 24 6 0.000000441 -0.000000361 0.000000005 25 6 0.000000172 -0.000000511 0.000000032 26 6 0.000000633 -0.000000751 0.000000065 27 6 0.000000387 -0.000000856 0.000000026 28 6 -0.000000366 -0.000000790 0.000000010 29 6 -0.000000827 -0.000000628 0.000000001 30 6 -0.000000531 -0.000000422 -0.000000025 31 6 -0.000000593 -0.000001033 -0.000000095 32 1 0.000000954 0.000000887 0.000000035 33 1 -0.000000671 0.000001793 -0.000000096 34 1 0.000000541 -0.000000759 0.000000042 35 1 -0.000001484 -0.000001404 -0.000000045 36 1 -0.000000382 0.000000835 -0.000000063 37 1 0.000001508 -0.000000818 0.000000105 38 1 0.000001195 -0.000000852 0.000000082 39 1 0.000000711 -0.000001122 0.000000069 40 1 -0.000001340 -0.000000496 -0.000000085 41 1 -0.000000851 -0.000000220 -0.000000062 42 1 -0.000000297 0.000001579 -0.000000052 43 1 0.000000611 0.000001684 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000047 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 71 147 153 DE= 1.68D-11 DEPred=-6.24D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00350 0.00395 0.00589 0.01038 0.01342 Eigenvalues --- 0.01436 0.01472 0.01582 0.01756 0.01830 Eigenvalues --- 0.01907 0.01962 0.02000 0.02078 0.02105 Eigenvalues --- 0.02137 0.02159 0.02167 0.02203 0.02212 Eigenvalues --- 0.02226 0.02251 0.02285 0.02370 0.02393 Eigenvalues --- 0.02476 0.02534 0.02635 0.02661 0.03046 Eigenvalues --- 0.03601 0.04279 0.04967 0.05534 0.05604 Eigenvalues --- 0.05864 0.06226 0.06750 0.06915 0.07158 Eigenvalues --- 0.08150 0.08831 0.09343 0.10600 0.12146 Eigenvalues --- 0.13137 0.15309 0.15848 0.15871 0.15994 Eigenvalues --- 0.16006 0.16013 0.16041 0.16079 0.16249 Eigenvalues --- 0.16826 0.17621 0.19185 0.21100 0.21361 Eigenvalues --- 0.22018 0.22643 0.22915 0.23799 0.23903 Eigenvalues --- 0.24098 0.24732 0.24878 0.24997 0.25019 Eigenvalues --- 0.25659 0.25832 0.25981 0.27131 0.28113 Eigenvalues --- 0.29694 0.30176 0.31062 0.31765 0.33147 Eigenvalues --- 0.33439 0.33852 0.34419 0.34969 0.35015 Eigenvalues --- 0.35212 0.35325 0.35395 0.35421 0.35451 Eigenvalues --- 0.35517 0.35623 0.35664 0.35916 0.36047 Eigenvalues --- 0.36096 0.36639 0.37720 0.40959 0.42565 Eigenvalues --- 0.42828 0.43865 0.44711 0.45893 0.46624 Eigenvalues --- 0.47478 0.47728 0.48383 0.49891 0.50467 Eigenvalues --- 0.51762 0.52385 0.52725 0.53471 0.54472 Eigenvalues --- 0.55305 0.56650 0.58267 0.58912 0.61507 Eigenvalues --- 0.64276 0.68706 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.46591463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.49854106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 0.00000 0.00000 -0.00000 -0.00000 2.02418 A38 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A44 2.19228 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 0.00000 0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A63 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 -0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 -0.00000 -0.00000 -0.00965 D4 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2.45197 -0.00000 0.00000 -0.00000 -0.00000 2.45197 D42 -0.09618 -0.00000 0.00000 -0.00000 -0.00000 -0.09618 D43 0.07608 0.00000 0.00000 0.00000 0.00000 0.07608 D44 2.66663 0.00000 0.00000 0.00000 0.00000 2.66663 D45 -2.38879 0.00000 0.00000 0.00000 0.00000 -2.38878 D46 0.20177 0.00000 0.00000 0.00000 0.00000 0.20177 D47 -2.91248 -0.00000 0.00000 -0.00000 -0.00000 -2.91249 D48 0.24615 -0.00000 0.00000 -0.00000 -0.00000 0.24615 D49 -0.29181 0.00000 0.00000 -0.00000 -0.00000 -0.29181 D50 2.86682 0.00000 0.00000 -0.00000 -0.00000 2.86682 D51 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 D52 -0.86582 -0.00000 0.00000 -0.00000 -0.00000 -0.86583 D53 0.08922 -0.00000 0.00000 0.00000 0.00000 0.08923 D54 3.10436 -0.00000 0.00000 0.00000 0.00000 3.10436 D55 -2.48432 -0.00000 0.00000 0.00000 0.00000 -2.48432 D56 0.53081 -0.00000 0.00000 0.00000 0.00000 0.53082 D57 1.25486 -0.00000 0.00000 0.00000 0.00000 1.25487 D58 -2.01318 -0.00000 0.00000 0.00000 0.00000 -2.01318 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 -0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 -0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00000 -0.00000 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08224 0.00000 0.00000 -0.00001 -0.00001 -0.08224 D76 3.04459 -0.00000 0.00000 -0.00001 -0.00001 3.04458 D77 1.24681 0.00000 0.00000 -0.00001 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3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.630922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678162 5.265789 7.283562 2 9 0 -1.111014 8.030008 3.892755 3 9 0 3.897590 9.709769 3.962300 4 8 0 3.114812 5.645536 4.846767 5 1 0 3.305216 5.419895 3.914586 6 7 0 5.271710 7.433078 0.934584 7 7 0 4.407515 6.016296 2.458075 8 7 0 4.979576 7.079151 3.073182 9 7 0 2.051273 7.512396 8.467069 10 7 0 -0.486761 9.388452 15.400595 11 6 0 4.606369 6.279137 1.178541 12 6 0 5.483556 7.910196 2.148503 13 6 0 4.950063 7.183753 4.521720 14 6 0 3.545540 6.938748 5.042110 15 6 0 2.435113 8.036280 4.933705 16 6 0 1.072687 7.564834 4.587316 17 6 0 0.123246 8.443642 4.216076 18 6 0 0.363704 9.863864 4.398327 19 6 0 1.651386 10.255469 4.347527 20 6 0 2.672410 9.404200 4.442836 21 6 0 3.087067 7.561465 6.294307 22 6 0 2.307745 6.889522 7.353865 23 6 0 1.028127 5.482505 8.855838 24 6 0 1.325785 6.727930 9.335111 25 6 0 0.937905 7.282067 10.646779 26 6 0 0.400870 6.469990 11.652992 27 6 0 0.030725 7.006950 12.875403 28 6 0 0.199848 8.375814 13.111746 29 6 0 0.742291 9.196084 12.116966 30 6 0 1.107080 8.648738 10.896916 31 6 0 -0.179913 8.936371 14.377805 32 1 0 4.258735 5.613545 0.402107 33 1 0 5.981563 8.834221 2.400731 34 1 0 0.846879 6.508622 4.651946 35 1 0 -0.458166 10.489149 4.741334 36 1 0 3.722781 8.338680 6.706016 37 1 0 0.461486 4.693818 9.328493 38 1 0 0.278827 5.404570 11.491298 39 1 0 -0.383015 6.371462 13.650066 40 1 0 0.873949 10.256040 12.302685 41 1 0 1.528050 9.277151 10.121268 42 1 0 5.324959 8.165698 4.797666 43 1 0 5.599267 6.415112 4.949523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975417 5.283233 0.000000 4 O 2.854144 4.945043 4.232377 0.000000 5 H 3.744469 5.129937 4.330844 0.977819 0.000000 6 N 7.610535 7.060189 4.029713 4.811724 4.098831 7 N 5.594457 6.047107 4.020505 2.741239 1.921505 8 N 5.649329 6.218610 2.980164 2.945879 2.502913 9 N 2.566544 5.585009 5.341375 4.209854 5.164885 10 N 9.357856 11.604544 12.253995 11.762824 12.730159 11 C 6.846353 6.566656 4.474474 4.010247 3.149165 12 C 6.916844 6.822398 3.007259 4.245027 3.750441 13 C 4.691662 6.152105 2.793100 2.416591 2.487032 14 C 3.363034 4.918878 2.994743 1.376983 1.906825 15 C 3.710852 3.695758 2.425497 2.487007 2.939584 16 C 3.594711 2.338236 3.601593 2.814480 3.168205 17 C 4.682519 1.341278 3.989130 4.144470 4.399873 18 C 5.585219 2.406953 3.564018 5.056084 5.351203 19 C 5.789467 3.576359 2.343421 4.862339 5.128876 20 C 5.117099 4.062670 1.351057 3.806105 4.068683 21 C 2.869455 4.859102 3.272677 2.401442 3.208892 22 C 1.742937 4.996789 4.688723 2.912800 3.870839 23 C 1.715099 5.974771 7.074624 4.522553 5.441050 24 C 2.543793 6.103494 6.661280 4.951507 5.917026 25 C 3.990563 7.097487 7.702970 6.407597 7.375247 26 C 4.708874 8.058581 9.048203 7.373595 8.331918 27 C 6.083945 9.112529 10.084706 8.707700 9.671467 28 C 6.769446 9.318141 9.958168 9.179396 10.147341 29 C 6.299593 8.510706 8.758902 8.431550 9.386545 30 C 4.982652 7.372995 7.549943 7.046596 8.000636 31 C 8.200848 10.565260 11.211910 10.607804 11.575435 32 H 7.357629 6.845299 5.439159 4.589617 3.644751 33 H 7.422601 7.292293 2.747367 4.936504 4.594803 34 H 3.026725 2.593131 4.475466 2.434418 2.787911 35 H 6.189533 2.682103 4.492988 6.019790 6.367409 36 H 3.735864 5.601365 3.072202 3.328581 4.060265 37 H 2.447283 6.568879 8.109415 5.294504 6.158277 38 H 4.436490 8.158580 9.397659 7.228462 8.158788 39 H 6.782577 9.924006 11.104986 9.500518 10.454095 40 H 7.123270 8.923129 8.888355 9.048145 9.982964 41 H 4.915907 6.878546 6.613227 6.597484 7.520615 42 H 5.280936 6.500694 2.262603 3.352369 3.521169 43 H 4.705714 6.982300 3.837327 2.602945 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625571 6.152778 0.000000 10 N 15.692321 14.241987 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201603 14.609855 13 C 3.610147 2.432271 1.452610 4.906808 12.360003 14 C 4.482833 2.875962 2.439846 3.780509 11.382386 15 C 4.939949 3.754923 3.294227 3.592555 10.950868 16 C 5.567011 4.248849 4.218089 4.001607 11.076301 17 C 6.188386 5.228531 5.172233 4.759774 11.240918 18 C 6.480337 5.909380 5.551299 4.993190 11.045325 19 C 5.720211 5.397857 4.773867 4.965378 11.291311 20 C 4.790565 4.292756 3.550327 4.489898 11.404083 21 C 5.789281 4.341406 3.766943 2.407524 9.951614 22 C 7.091383 5.398178 5.049643 1.301142 8.877149 23 C 9.195596 7.255106 7.183477 2.306171 7.770788 24 C 9.307868 7.569485 7.258464 1.376669 6.866862 25 C 10.636324 8.983053 8.586947 2.458409 5.391224 26 C 11.812573 10.040196 9.744166 3.736381 4.832167 27 C 13.047324 11.342769 10.980887 4.875602 3.509407 28 C 13.224818 11.694977 11.193744 5.074080 2.595322 29 C 12.193010 10.809213 10.209114 4.227290 3.511381 30 C 10.866003 9.435924 8.869647 2.843753 4.834318 31 C 14.584248 13.101576 12.564398 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177895 33 H 2.148646 3.228254 2.129892 7.348119 14.530755 34 H 5.852566 4.211126 4.460626 4.124717 11.207384 35 H 7.527443 6.992463 6.631731 5.388826 10.715978 36 H 6.043900 4.889512 4.045174 2.564759 9.716891 37 H 10.054825 8.032604 8.076625 3.348709 7.733639 38 H 11.852760 9.950848 9.786007 4.090288 5.633830 39 H 13.956591 12.179326 11.879760 5.838746 3.489605 40 H 12.511720 11.286180 10.589265 4.860620 3.493034 41 H 10.090131 8.811868 8.149831 2.474772 5.651827 42 H 3.932298 3.306859 2.067297 4.960680 12.152914 43 H 4.154910 2.790455 2.084615 5.115215 12.454132 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615602 1.517734 0.000000 15 C 4.680081 4.131131 2.687286 1.565048 0.000000 16 C 5.075400 5.052014 3.896610 2.591105 1.482717 17 C 5.831818 5.769952 4.997890 3.828725 2.454723 18 C 6.420086 5.923801 5.313465 4.369764 2.813793 19 C 5.880954 5.002153 4.510771 3.882126 2.425414 20 C 4.915469 3.924098 3.181872 2.683270 1.472572 21 C 5.488507 4.801297 2.599131 1.471724 1.581686 22 C 6.617468 6.182503 3.884516 2.622742 2.681129 23 C 8.507605 8.410283 6.087725 4.796096 4.887177 24 C 8.803027 8.386426 6.042507 4.837521 4.723851 25 C 10.203482 9.658063 7.322802 6.191118 5.953964 26 C 11.288790 10.873969 8.488796 7.335697 7.193068 27 C 12.581050 12.067129 9.696142 8.585980 8.361290 28 C 12.892435 12.178960 9.888079 8.853126 8.484813 29 C 11.961974 11.113206 8.913056 7.937717 7.470611 30 C 10.597493 9.809878 7.586687 6.568783 6.139924 31 C 14.289506 13.516055 11.248588 10.248156 9.840709 32 H 1.080144 3.134436 4.462589 4.877954 5.452579 33 H 3.148550 1.079562 2.878651 4.062500 4.430573 34 H 5.123571 5.452559 4.160394 2.760436 2.221624 35 H 7.487805 6.976950 6.342146 5.359615 3.797978 36 H 5.964514 4.904575 2.758845 2.181698 2.211475 37 H 9.279818 9.333730 7.032223 5.737960 5.863567 38 H 11.218086 10.984315 8.576768 7.390341 7.387658 39 H 13.432849 13.002704 10.603219 9.479044 9.310662 40 H 12.389242 11.395563 9.305755 8.417706 7.852798 41 H 9.921517 9.004419 6.888209 5.944429 5.410484 42 H 4.144098 2.666176 1.086697 2.175199 2.895940 43 H 3.901877 3.177165 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762590 2.373859 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640371 3.725791 4.038872 3.620606 2.644912 22 C 3.104063 4.127111 4.621819 4.560534 3.864023 23 C 4.749564 5.578040 6.285473 6.595036 6.128454 24 C 4.827631 5.531210 5.927185 6.117642 5.736739 25 C 6.067554 6.585352 6.785170 7.002196 6.782394 26 C 7.181490 7.699357 8.009365 8.322467 8.108997 27 C 8.371935 8.778188 8.951740 9.268446 9.156064 28 C 8.607290 8.896258 8.841086 9.080286 9.073100 29 C 7.711404 7.960744 7.756716 7.893854 7.915867 30 C 6.402116 6.756006 6.652879 6.765527 6.684021 31 C 9.965129 10.178184 10.037218 10.281058 10.346895 32 H 5.610206 6.297466 7.014718 6.626618 5.763070 33 H 5.521736 6.145561 6.050694 4.955845 3.930084 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351438 3.677938 2.713042 37 H 5.576294 6.349204 7.144611 7.560280 7.137614 38 H 7.277494 7.886001 8.378707 8.743489 8.450272 39 H 9.256168 9.672145 9.917113 10.284043 10.163967 40 H 8.173677 8.321153 7.930512 7.993056 8.107856 41 H 5.810680 6.126948 5.869581 5.857337 5.793987 42 H 4.299663 5.241500 5.259020 4.250283 2.948865 43 H 4.684334 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271560 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127039 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707285 4.231642 32 H 6.315474 7.332218 9.050943 9.467978 10.897944 33 H 5.015770 6.466246 8.799940 8.613847 9.790045 34 H 2.970567 3.095090 4.331105 4.712693 6.045206 35 H 4.853013 5.237642 6.648661 6.199358 6.863575 36 H 1.085218 2.126521 4.476675 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841481 2.741017 2.737982 2.161618 39 H 8.219780 6.866638 5.076041 4.654665 3.404962 40 H 6.946887 6.154675 5.889920 4.632301 3.404502 41 H 4.474343 3.737273 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490844 6.216830 7.364725 43 H 3.071436 4.103663 6.084766 6.131385 7.412060 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624963 12.745112 11.370416 33 H 11.060654 12.184833 12.180485 11.044733 9.796946 34 H 7.015344 8.278869 8.687535 7.934728 6.606622 35 H 8.041306 8.861592 8.658116 7.583736 6.612738 36 H 6.244971 7.312052 7.310664 6.236733 4.949916 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609157 9.727356 9.769076 8.696821 7.431331 43 H 8.483092 9.704561 9.980980 9.093748 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076735 5.522957 6.069709 0.000000 35 H 9.764738 8.052923 7.048923 4.189956 0.000000 36 H 8.628128 6.888605 4.887038 3.979840 5.095568 37 H 6.626175 9.743991 9.777938 5.031116 7.448063 38 H 4.584320 11.783611 11.265971 6.951139 8.482813 39 H 2.673876 14.058048 13.157530 9.082820 9.814607 40 H 2.675495 13.214889 11.232007 8.519253 7.681334 41 H 4.599063 10.739680 8.923937 6.167838 5.861542 42 H 11.075948 5.193386 2.573587 4.777063 6.232666 43 H 11.342318 4.808173 3.534767 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585494 2.283912 0.000000 39 H 8.303453 4.712076 2.456257 0.000000 40 H 6.566187 6.320938 4.954723 4.299459 0.000000 41 H 4.166715 4.772105 4.293533 4.954556 2.478841 42 H 2.497739 7.499048 8.825644 10.684814 8.972532 43 H 3.210387 6.966709 8.492532 10.558838 9.547270 41 42 43 41 H 0.000000 42 H 6.632691 0.000000 43 H 7.177257 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907193102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566241304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2655 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001139 -0.000000333 0.000000075 2 9 -0.000000274 -0.000001805 0.000000029 3 9 -0.000001159 0.000000822 -0.000000109 4 8 0.000001073 0.000000542 -0.000000216 5 1 0.000001043 0.000000429 0.000000208 6 7 0.000000037 0.000001644 -0.000000298 7 7 0.000000989 0.000001068 0.000000037 8 7 0.000000207 0.000001351 -0.000000006 9 7 -0.000000096 0.000000015 -0.000000030 10 7 -0.000000841 -0.000001110 -0.000000098 11 6 0.000000557 0.000000905 0.000000322 12 6 -0.000000363 0.000001425 0.000000165 13 6 0.000000198 0.000001375 -0.000000160 14 6 0.000000142 0.000000496 0.000000053 15 6 -0.000000083 0.000000230 -0.000000089 16 6 -0.000000070 -0.000000554 0.000000031 17 6 -0.000000481 -0.000001274 0.000000041 18 6 -0.000001133 -0.000001008 -0.000000042 19 6 -0.000001275 -0.000000082 -0.000000134 20 6 -0.000001046 -0.000000001 -0.000000017 21 6 0.000000066 0.000000421 -0.000000050 22 6 0.000000496 0.000000082 0.000000149 23 6 0.000001218 -0.000000419 -0.000000038 24 6 0.000000493 -0.000000329 0.000000088 25 6 0.000000189 -0.000000446 0.000000021 26 6 0.000000731 -0.000000716 -0.000000126 27 6 0.000000253 -0.000000819 0.000000083 28 6 -0.000000313 -0.000000943 -0.000000128 29 6 -0.000000711 -0.000000520 0.000000008 30 6 -0.000000555 -0.000000672 -0.000000136 31 6 -0.000000740 -0.000000880 0.000000312 32 1 0.000000971 0.000000847 -0.000000036 33 1 -0.000000722 0.000001939 -0.000000028 34 1 0.000000522 -0.000000815 0.000000039 35 1 -0.000001540 -0.000001410 -0.000000061 36 1 -0.000000375 0.000000829 0.000000008 37 1 0.000001462 -0.000000834 0.000000141 38 1 0.000001133 -0.000000881 0.000000040 39 1 0.000000616 -0.000001096 0.000000084 40 1 -0.000001290 -0.000000489 -0.000000022 41 1 -0.000000753 -0.000000230 -0.000000074 42 1 -0.000000366 0.000001576 -0.000000022 43 1 0.000000650 0.000001671 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000099 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 71 147 154 DE= -2.46D-11 DEPred=-8.63D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00254 0.00429 0.00623 0.01040 0.01352 Eigenvalues --- 0.01438 0.01510 0.01581 0.01767 0.01830 Eigenvalues --- 0.01907 0.01961 0.02006 0.02078 0.02105 Eigenvalues --- 0.02138 0.02160 0.02167 0.02203 0.02212 Eigenvalues --- 0.02225 0.02250 0.02290 0.02384 0.02393 Eigenvalues --- 0.02482 0.02536 0.02634 0.02676 0.03094 Eigenvalues --- 0.03611 0.04288 0.04959 0.05501 0.05611 Eigenvalues --- 0.05865 0.06239 0.06757 0.06896 0.07212 Eigenvalues --- 0.08162 0.08847 0.09356 0.10588 0.12264 Eigenvalues --- 0.13202 0.15343 0.15852 0.15871 0.15996 Eigenvalues --- 0.16006 0.16015 0.16046 0.16082 0.16258 Eigenvalues --- 0.16813 0.17624 0.19279 0.21081 0.21481 Eigenvalues --- 0.22018 0.22647 0.22917 0.23799 0.23904 Eigenvalues --- 0.24099 0.24736 0.24882 0.24994 0.25017 Eigenvalues --- 0.25674 0.25865 0.25983 0.27165 0.28141 Eigenvalues --- 0.29735 0.30179 0.31066 0.31854 0.33148 Eigenvalues --- 0.33444 0.33857 0.34417 0.34970 0.35018 Eigenvalues --- 0.35212 0.35327 0.35396 0.35421 0.35452 Eigenvalues --- 0.35512 0.35625 0.35666 0.35918 0.36049 Eigenvalues --- 0.36105 0.36648 0.37759 0.41028 0.42566 Eigenvalues --- 0.42827 0.44036 0.44795 0.45894 0.46626 Eigenvalues --- 0.47455 0.47754 0.48387 0.49909 0.50464 Eigenvalues --- 0.51766 0.52399 0.52765 0.53502 0.54489 Eigenvalues --- 0.55615 0.56661 0.58286 0.59123 0.61580 Eigenvalues --- 0.64283 0.68825 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.77629103D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53680257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87743 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 -0.00000 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-2.58596 D41 2.45197 0.00000 0.00000 0.00001 0.00001 2.45198 D42 -0.09618 0.00000 0.00000 0.00001 0.00001 -0.09617 D43 0.07608 -0.00000 0.00000 -0.00001 -0.00001 0.07607 D44 2.66663 -0.00000 0.00000 -0.00000 -0.00000 2.66663 D45 -2.38878 -0.00000 0.00000 -0.00001 -0.00001 -2.38879 D46 0.20177 -0.00000 0.00000 -0.00001 -0.00001 0.20176 D47 -2.91249 0.00000 0.00000 -0.00000 -0.00000 -2.91249 D48 0.24615 0.00000 0.00000 0.00000 0.00000 0.24615 D49 -0.29181 -0.00000 0.00000 0.00000 0.00000 -0.29181 D50 2.86682 0.00000 0.00000 0.00000 0.00000 2.86682 D51 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 D52 -0.86583 0.00000 0.00000 0.00000 0.00000 -0.86582 D53 0.08923 0.00000 0.00000 -0.00000 -0.00000 0.08923 D54 3.10436 0.00000 0.00000 -0.00000 -0.00000 3.10436 D55 -2.48432 0.00000 0.00000 -0.00000 -0.00000 -2.48432 D56 0.53082 0.00000 0.00000 -0.00000 -0.00000 0.53081 D57 1.25487 0.00000 0.00000 0.00000 0.00000 1.25487 D58 -2.01318 0.00000 0.00000 0.00000 0.00000 -2.01318 D59 -0.21482 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0.00003 0.00003 1.24683 D78 -1.90956 0.00000 0.00000 0.00003 0.00003 -1.90953 D79 -2.69606 -0.00000 0.00000 0.00002 0.00002 -2.69604 D80 0.43076 -0.00000 0.00000 0.00003 0.00003 0.43078 D81 0.00909 0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95240 -0.00000 0.00000 -0.00003 -0.00003 -2.95243 D86 0.18991 -0.00000 0.00000 -0.00003 -0.00003 0.18988 D87 0.20055 -0.00000 0.00000 -0.00003 -0.00003 0.20052 D88 -2.94032 -0.00000 0.00000 -0.00003 -0.00003 -2.94035 D89 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000029 0.000004 NO Predicted change in Energy=-3.509145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678207 5.265771 7.283574 2 9 0 -1.111019 8.030016 3.892817 3 9 0 3.897588 9.709772 3.962295 4 8 0 3.114818 5.645535 4.846757 5 1 0 3.305227 5.419891 3.914578 6 7 0 5.271677 7.433081 0.934566 7 7 0 4.407529 6.016281 2.458068 8 7 0 4.979571 7.079152 3.073167 9 7 0 2.051284 7.512391 8.467067 10 7 0 -0.486806 9.388469 15.400567 11 6 0 4.606366 6.279124 1.178531 12 6 0 5.483521 7.910207 2.148482 13 6 0 4.950066 7.183755 4.521705 14 6 0 3.545548 6.938745 5.042105 15 6 0 2.435122 8.036282 4.933717 16 6 0 1.072690 7.564839 4.587347 17 6 0 0.123245 8.443648 4.216122 18 6 0 0.363708 9.863870 4.398371 19 6 0 1.651390 10.255473 4.347554 20 6 0 2.672414 9.404202 4.442848 21 6 0 3.087090 7.561457 6.294309 22 6 0 2.307771 6.889513 7.353870 23 6 0 1.028162 5.482491 8.855845 24 6 0 1.325801 6.727923 9.335111 25 6 0 0.937907 7.282065 10.646772 26 6 0 0.400842 6.469996 11.652976 27 6 0 0.030685 7.006961 12.875381 28 6 0 0.199826 8.375821 13.111729 29 6 0 0.742299 9.196084 12.116958 30 6 0 1.107099 8.648733 10.896914 31 6 0 -0.179948 8.936384 14.377782 32 1 0 4.258742 5.613521 0.402103 33 1 0 5.981508 8.834245 2.400704 34 1 0 0.846882 6.508627 4.651979 35 1 0 -0.458157 10.489156 4.741388 36 1 0 3.722811 8.338666 6.706018 37 1 0 0.461529 4.693800 9.328503 38 1 0 0.278782 5.404578 11.491279 39 1 0 -0.383080 6.371479 13.650037 40 1 0 0.873972 10.256038 12.302681 41 1 0 1.528092 9.277140 10.121272 42 1 0 5.324959 8.165702 4.797648 43 1 0 5.599278 6.415117 4.949503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188262 0.000000 3 F 5.975424 5.283233 0.000000 4 O 2.854145 4.945043 4.232378 0.000000 5 H 3.744473 5.129957 4.330848 0.977818 0.000000 6 N 7.610529 7.060198 4.029713 4.811715 4.098821 7 N 5.594459 6.047149 4.020524 2.741239 1.921503 8 N 5.649325 6.218622 2.980167 2.945875 2.502908 9 N 2.566544 5.584967 5.341375 4.209857 5.164890 10 N 9.357858 11.604454 12.253988 11.762829 12.730164 11 C 6.846352 6.566693 4.474489 4.010241 3.149158 12 C 6.916836 6.822391 3.007247 4.245019 3.750431 13 C 4.691657 6.152106 2.793101 2.416592 2.487029 14 C 3.363032 4.918877 2.994748 1.376982 1.906827 15 C 3.710859 3.695759 2.425497 2.487010 2.939596 16 C 3.594719 2.338236 3.601593 2.814481 3.168223 17 C 4.682528 1.341278 3.989130 4.144471 4.399891 18 C 5.585232 2.406954 3.564017 5.056086 5.351219 19 C 5.789478 3.576360 2.343421 4.862340 5.128889 20 C 5.117107 4.062670 1.351057 3.806106 4.068692 21 C 2.869455 4.859098 3.272683 2.401444 3.208895 22 C 1.742937 4.996775 4.688727 2.912803 3.870844 23 C 1.715099 5.974749 7.074626 4.522555 5.441053 24 C 2.543793 6.103450 6.661281 4.951511 5.917030 25 C 3.990563 7.097425 7.702967 6.407601 7.375251 26 C 4.708874 8.058502 9.048202 7.373603 8.331925 27 C 6.083945 9.112441 10.084703 8.707707 9.671474 28 C 6.769448 9.318059 9.958163 9.179401 10.147345 29 C 6.299594 8.510640 8.758895 8.431551 9.386547 30 C 4.982653 7.372939 7.549938 7.046597 8.000637 31 C 8.200850 10.565174 11.211904 10.607809 11.575440 32 H 7.357631 6.845353 5.439179 4.589612 3.644745 33 H 7.422589 7.292265 2.747333 4.936493 4.594792 34 H 3.026728 2.593131 4.475466 2.434419 2.787932 35 H 6.189548 2.682102 4.492988 6.019793 6.367426 36 H 3.735861 5.601364 3.072213 3.328582 4.060266 37 H 2.447283 6.568860 8.109418 5.294506 6.158280 38 H 4.436489 8.158498 9.397661 7.228473 8.158798 39 H 6.782577 9.923909 11.104983 9.500527 10.454104 40 H 7.123271 8.923069 8.888346 9.048144 9.982964 41 H 4.915908 6.878508 6.613220 6.597482 7.520614 42 H 5.280930 6.500688 2.262599 3.352369 3.521166 43 H 4.705707 6.982304 3.837327 2.602952 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625579 6.152781 0.000000 10 N 15.692319 14.241996 13.681338 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423188 12 C 1.321408 2.200126 1.341515 7.201599 14.609854 13 C 3.610147 2.432270 1.452609 4.906814 12.360016 14 C 4.482830 2.875969 2.439847 3.780510 11.382388 15 C 4.939950 3.754947 3.294232 3.592541 10.950846 16 C 5.567015 4.248883 4.218098 4.001577 11.076253 17 C 6.188393 5.228570 5.172242 4.759738 11.240849 18 C 6.480343 5.909417 5.551307 4.993161 11.045257 19 C 5.720216 5.397890 4.773874 4.965360 11.291266 20 C 4.790567 4.292783 3.550332 4.489887 11.404057 21 C 5.789279 4.341414 3.766943 2.407525 9.951615 22 C 7.091380 5.398184 5.049643 1.301142 8.877149 23 C 9.195591 7.255109 7.183475 2.306171 7.770790 24 C 9.307865 7.569491 7.258466 1.376669 6.866863 25 C 10.636321 8.983060 8.586950 2.458409 5.391225 26 C 11.812573 10.040206 9.744175 3.736384 4.832167 27 C 13.047324 11.342779 10.980896 4.875604 3.509407 28 C 13.224815 11.694985 11.193750 5.074081 2.595323 29 C 12.193004 10.809218 10.209114 4.227288 3.511382 30 C 10.865997 9.435929 8.869647 2.843750 4.834319 31 C 14.584245 13.101585 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177898 33 H 2.148647 3.228253 2.129892 7.348110 14.530750 34 H 5.852571 4.211158 4.460634 4.124685 11.207335 35 H 7.527449 6.992500 6.631740 5.388794 10.715896 36 H 6.043900 4.889518 4.045173 2.564766 9.716900 37 H 10.054818 8.032606 8.076623 3.348709 7.733642 38 H 11.852764 9.950860 9.786021 4.090293 5.633830 39 H 13.956593 12.179337 11.879772 5.838749 3.489605 40 H 12.511712 11.286184 10.589262 4.860616 3.493035 41 H 10.090122 8.811870 8.149825 2.474765 5.651828 42 H 3.932299 3.306860 2.067297 4.960685 12.152928 43 H 4.154912 2.790445 2.084613 5.115225 12.454155 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060497 3.615596 1.517735 0.000000 15 C 4.680099 4.131122 2.687285 1.565049 0.000000 16 C 5.075426 5.052006 3.896611 2.591104 1.482718 17 C 5.831851 5.769943 4.997891 3.828725 2.454723 18 C 6.420118 5.923790 5.313465 4.369766 2.813793 19 C 5.880981 5.002142 4.510770 3.882129 2.425414 20 C 4.915491 3.924088 3.181872 2.683273 1.472571 21 C 5.488512 4.801291 2.599128 1.471723 1.581686 22 C 6.617471 6.182497 3.884516 2.622742 2.681126 23 C 8.507603 8.410276 6.087726 4.796094 4.887174 24 C 8.803029 8.386422 6.042513 4.837522 4.723839 25 C 10.203483 9.658060 7.322810 6.191119 5.953948 26 C 11.288793 10.873971 8.488812 7.335701 7.193051 27 C 12.581053 12.067131 9.696158 8.585985 8.361271 28 C 12.892437 12.178958 9.888090 8.853128 8.484793 29 C 11.961975 11.113198 8.913060 7.937715 7.470591 30 C 10.597494 9.809870 7.586689 6.568781 6.139906 31 C 14.289509 13.516054 11.248601 10.248159 9.840688 32 H 1.080144 3.134436 4.462587 4.877959 5.452604 33 H 3.148550 1.079562 2.878652 4.062490 4.430548 34 H 5.123595 5.452554 4.160395 2.760434 2.221624 35 H 7.487837 6.976939 6.342146 5.359617 3.797979 36 H 5.964519 4.904571 2.758840 2.181698 2.211476 37 H 9.279815 9.333723 7.032223 5.737958 5.863565 38 H 11.218091 10.984322 8.576790 7.390349 7.387643 39 H 13.432853 13.002710 10.603240 9.479050 9.310642 40 H 12.389241 11.395553 9.305754 8.417702 7.852778 41 H 9.921516 9.004406 6.888202 5.944423 5.410468 42 H 4.144099 2.666178 1.086697 2.175198 2.895932 43 H 3.901871 3.177170 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640367 3.725788 4.038873 3.620609 2.644915 22 C 3.104052 4.127099 4.621813 4.560533 3.864023 23 C 4.749550 5.578024 6.285464 6.595033 6.128452 24 C 4.827603 5.531175 5.927157 6.117625 5.736730 25 C 6.067517 6.585303 6.785126 7.002168 6.782378 26 C 7.181446 7.699296 8.009310 8.322433 8.108979 27 C 8.371888 8.778121 8.951678 9.268406 9.156042 28 C 8.607245 8.896195 8.841027 9.080247 9.073078 29 C 7.711365 7.960691 7.756665 7.893820 7.915846 30 C 6.402081 6.755961 6.652837 6.765499 6.684004 31 C 9.965082 10.178117 10.037153 10.281015 10.346871 32 H 5.610244 6.297514 7.014764 6.626658 5.763100 33 H 5.521711 6.145531 6.050659 4.955808 3.930052 34 H 1.082012 2.111381 3.399328 3.844316 3.429381 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378068 4.351443 3.677946 2.713050 37 H 5.576284 6.349192 7.144606 7.560280 7.137613 38 H 7.277450 7.885939 8.378653 8.743456 8.450256 39 H 9.256118 9.672073 9.917046 10.284000 10.163945 40 H 8.173641 8.321105 7.930465 7.993023 8.107835 41 H 5.810653 6.126917 5.869552 5.857317 5.793973 42 H 4.299657 5.241493 5.259012 4.250275 2.948857 43 H 4.684337 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973776 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127036 4.133960 3.767928 2.485271 1.399635 31 C 8.826466 7.727469 6.624251 5.707286 4.231643 32 H 6.315482 7.332224 9.050943 9.467981 10.897946 33 H 5.015756 6.466234 8.799928 8.613838 9.790037 34 H 2.970560 3.095074 4.331086 4.712661 6.045167 35 H 4.853015 5.237637 6.648653 6.199328 6.863526 36 H 1.085218 2.126522 4.476675 3.905416 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288657 4.841485 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404963 40 H 6.946883 6.154673 5.889924 4.632301 3.404502 41 H 4.474337 3.737269 4.031203 2.675346 2.145878 42 H 2.759196 4.155280 6.490843 6.216835 7.364733 43 H 3.071431 4.103663 6.084768 6.131395 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243897 13.624966 12.745115 11.370419 33 H 11.060653 12.184832 12.180479 11.044719 9.796931 34 H 7.015298 8.278820 8.687489 7.934688 6.606586 35 H 8.041242 8.861517 8.658044 7.583677 6.612690 36 H 6.244982 7.312064 7.310673 6.236737 4.949919 37 H 2.926043 4.256370 5.285695 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609173 9.727374 9.769088 8.696824 7.431332 43 H 8.483119 9.704590 9.981001 9.093758 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469387 4.163579 0.000000 34 H 10.076688 5.522992 6.069689 0.000000 35 H 9.764660 8.052971 7.048888 4.189956 0.000000 36 H 8.628138 6.888612 4.887028 3.979835 5.095573 37 H 6.626178 9.743990 9.777927 5.031100 7.448059 38 H 4.584320 11.783614 11.265977 6.951092 8.482749 39 H 2.673876 14.058050 13.157534 9.082767 9.814526 40 H 2.675496 13.214892 11.231988 8.519217 7.681279 41 H 4.599064 10.739684 8.923915 6.167810 5.861512 42 H 11.075961 5.193387 2.573587 4.777058 6.232658 43 H 11.342341 4.808164 3.534778 4.762618 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585508 2.283900 0.000000 39 H 8.303467 4.712072 2.456256 0.000000 40 H 6.566188 6.320944 4.954723 4.299459 0.000000 41 H 4.166712 4.772111 4.293532 4.954555 2.478842 42 H 2.497733 7.499047 8.825667 10.684837 8.972530 43 H 3.210376 6.966710 8.492567 10.558873 9.547272 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913204969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572253146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000032 -0.000019 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2165 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1701 220. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001164 -0.000000023 -0.000000028 2 9 -0.000000398 -0.000001863 -0.000000071 3 9 -0.000001147 0.000000806 0.000000017 4 8 0.000000757 0.000000258 0.000000535 5 1 0.000001184 0.000000535 -0.000000254 6 7 -0.000000051 0.000001084 0.000000233 7 7 0.000000537 0.000000960 0.000000023 8 7 0.000000119 0.000001280 -0.000000055 9 7 0.000000308 -0.000000106 0.000000107 10 7 -0.000000844 -0.000001098 -0.000000007 11 6 0.000000702 0.000001391 -0.000000334 12 6 0.000000134 0.000001614 -0.000000126 13 6 0.000000040 0.000001288 0.000000264 14 6 0.000000782 0.000001408 -0.000000129 15 6 -0.000000786 -0.000000554 -0.000000162 16 6 0.000000032 -0.000000642 -0.000000016 17 6 -0.000000182 -0.000000688 0.000000029 18 6 -0.000001353 -0.000001414 -0.000000127 19 6 -0.000001607 -0.000000302 -0.000000062 20 6 -0.000000550 0.000000364 0.000000005 21 6 -0.000000159 0.000000323 0.000000398 22 6 0.000000316 -0.000000006 -0.000000197 23 6 0.000000983 -0.000000560 0.000000124 24 6 0.000000510 -0.000000336 -0.000000038 25 6 0.000000181 -0.000000510 0.000000077 26 6 0.000000565 -0.000000765 0.000000240 27 6 0.000000506 -0.000000670 0.000000061 28 6 -0.000000384 -0.000000729 0.000000085 29 6 -0.000000980 -0.000000799 0.000000166 30 6 -0.000000550 -0.000000246 0.000000032 31 6 -0.000000467 -0.000001183 -0.000000437 32 1 0.000000948 0.000000929 0.000000070 33 1 -0.000000618 0.000001761 -0.000000155 34 1 0.000000567 -0.000000713 0.000000044 35 1 -0.000001446 -0.000001358 -0.000000053 36 1 -0.000000383 0.000000857 -0.000000150 37 1 0.000001496 -0.000000833 0.000000078 38 1 0.000001222 -0.000000878 0.000000085 39 1 0.000000776 -0.000001133 0.000000045 40 1 -0.000001372 -0.000000508 -0.000000136 41 1 -0.000000910 -0.000000202 -0.000000091 42 1 -0.000000243 0.000001584 -0.000000077 43 1 0.000000600 0.000001674 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000150 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 69 71 147 155 DE= 3.32D-11 DEPred=-3.51D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00372 0.00429 0.00643 0.01052 0.01338 Eigenvalues --- 0.01363 0.01546 0.01584 0.01739 0.01829 Eigenvalues --- 0.01906 0.01962 0.02063 0.02077 0.02106 Eigenvalues --- 0.02140 0.02163 0.02169 0.02203 0.02212 Eigenvalues --- 0.02221 0.02251 0.02294 0.02363 0.02388 Eigenvalues --- 0.02488 0.02538 0.02633 0.02678 0.03080 Eigenvalues --- 0.03622 0.04245 0.04612 0.05520 0.05610 Eigenvalues --- 0.05866 0.06276 0.06768 0.06966 0.07565 Eigenvalues --- 0.08238 0.08723 0.09329 0.10558 0.12265 Eigenvalues --- 0.13103 0.15393 0.15837 0.15870 0.15997 Eigenvalues --- 0.16007 0.16017 0.16051 0.16080 0.16212 Eigenvalues --- 0.16826 0.17592 0.19307 0.20973 0.21356 Eigenvalues --- 0.22018 0.22640 0.22916 0.23722 0.23896 Eigenvalues --- 0.24070 0.24704 0.24875 0.24963 0.25017 Eigenvalues --- 0.25567 0.25750 0.25984 0.27218 0.28096 Eigenvalues --- 0.29208 0.30193 0.31031 0.31554 0.33148 Eigenvalues --- 0.33439 0.33843 0.34390 0.34970 0.35020 Eigenvalues --- 0.35212 0.35329 0.35395 0.35420 0.35453 Eigenvalues --- 0.35529 0.35618 0.35660 0.35882 0.36031 Eigenvalues --- 0.36098 0.36647 0.37485 0.40847 0.42566 Eigenvalues --- 0.42754 0.43697 0.44688 0.45891 0.46630 Eigenvalues --- 0.47465 0.47700 0.48374 0.49601 0.50452 Eigenvalues --- 0.51075 0.51876 0.52697 0.53094 0.54349 Eigenvalues --- 0.54576 0.56657 0.58235 0.58642 0.61445 Eigenvalues --- 0.64265 0.68706 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.26072162D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72286951D-03 Quartic linear search produced a step of -0.66508. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 -0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 -0.00000 0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92740 0.00000 -0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 0.00000 -0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 -0.00000 -0.00000 -0.00000 2.01180 A23 2.00495 0.00000 -0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03214 -0.00000 0.00000 -0.00000 0.00000 2.03215 A27 2.16542 0.00000 -0.00000 0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A30 2.09346 -0.00000 -0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 0.00000 -0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 0.00000 0.00000 -0.00000 0.00000 2.10206 A34 2.11094 -0.00000 -0.00000 -0.00000 -0.00000 2.11094 A35 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 -0.00000 0.00000 0.00000 2.02418 A38 2.06753 0.00000 0.00000 -0.00000 0.00000 2.06753 A39 2.17354 -0.00000 -0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 0.00000 -0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00000 0.00000 2.12331 A43 2.08716 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-0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000025 0.000004 NO Predicted change in Energy=-6.029933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678159 5.265789 7.283560 2 9 0 -1.111013 8.030002 3.892756 3 9 0 3.897589 9.709773 3.962305 4 8 0 3.114815 5.645536 4.846765 5 1 0 3.305225 5.419892 3.914586 6 7 0 5.271701 7.433082 0.934583 7 7 0 4.407528 6.016289 2.458077 8 7 0 4.979576 7.079153 3.073182 9 7 0 2.051275 7.512395 8.467069 10 7 0 -0.486758 9.388454 15.400595 11 6 0 4.606376 6.279132 1.178542 12 6 0 5.483542 7.910204 2.148501 13 6 0 4.950064 7.183755 4.521719 14 6 0 3.545542 6.938748 5.042110 15 6 0 2.435114 8.036279 4.933706 16 6 0 1.072688 7.564832 4.587319 17 6 0 0.123246 8.443638 4.216078 18 6 0 0.363702 9.863861 4.398328 19 6 0 1.651383 10.255468 4.347529 20 6 0 2.672408 9.404200 4.442839 21 6 0 3.087070 7.561463 6.294308 22 6 0 2.307747 6.889521 7.353866 23 6 0 1.028124 5.482506 8.855836 24 6 0 1.325785 6.727930 9.335110 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400859 6.469993 11.652988 27 6 0 0.030715 7.006953 12.875399 28 6 0 0.199849 8.375814 13.111746 29 6 0 0.742304 9.196082 12.116969 30 6 0 1.107091 8.648736 10.896919 31 6 0 -0.179911 8.936373 14.377805 32 1 0 4.258749 5.613535 0.402110 33 1 0 5.981537 8.834237 2.400727 34 1 0 0.846882 6.508619 4.651949 35 1 0 -0.458169 10.489145 4.741332 36 1 0 3.722783 8.338677 6.706017 37 1 0 0.461480 4.693821 9.328490 38 1 0 0.278807 5.404574 11.491290 39 1 0 -0.383035 6.371467 13.650059 40 1 0 0.873971 10.256037 12.302692 41 1 0 1.528069 9.277147 10.121273 42 1 0 5.324957 8.165702 4.797665 43 1 0 5.599271 6.415116 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854147 4.945041 4.232378 0.000000 5 H 3.744473 5.129942 4.330849 0.977818 0.000000 6 N 7.610533 7.060179 4.029715 4.811720 4.098827 7 N 5.594461 6.047118 4.020517 2.741240 1.921505 8 N 5.649330 6.218609 2.980167 2.945877 2.502911 9 N 2.566544 5.585009 5.341371 4.209855 5.164887 10 N 9.357857 11.604544 12.253988 11.762826 12.730162 11 C 6.846354 6.566661 4.474484 4.010244 3.149163 12 C 6.916842 6.822384 3.007254 4.245023 3.750437 13 C 4.691665 6.152103 2.793100 2.416591 2.487031 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939589 16 C 3.594706 2.338236 3.601594 2.814479 3.168211 17 C 4.682513 1.341278 3.989131 4.144469 4.399878 18 C 5.585215 2.406953 3.564017 5.056084 5.351208 19 C 5.789465 3.576360 2.343421 4.862340 5.128882 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859102 3.272676 2.401443 3.208893 22 C 1.742937 4.996788 4.688721 2.912801 3.870842 23 C 1.715099 5.974763 7.074620 4.522555 5.441053 24 C 2.543793 6.103490 6.661276 4.951510 5.917029 25 C 3.990563 7.097484 7.702964 6.407599 7.375250 26 C 4.708874 8.058572 9.048198 7.373598 8.331921 27 C 6.083945 9.112521 10.084701 8.707703 9.671470 28 C 6.769447 9.318139 9.958162 9.179398 10.147344 29 C 6.299593 8.510711 8.758895 8.431551 9.386547 30 C 4.982652 7.372999 7.549937 7.046597 8.000638 31 C 8.200849 10.565260 11.211904 10.607806 11.575438 32 H 7.357631 6.845310 5.439172 4.589616 3.644749 33 H 7.422597 7.292270 2.747349 4.936498 4.594798 34 H 3.026719 2.593131 4.475467 2.434417 2.787917 35 H 6.189529 2.682102 4.492988 6.019791 6.367415 36 H 3.735865 5.601366 3.072200 3.328582 4.060265 37 H 2.447283 6.568869 8.109412 5.294507 6.158281 38 H 4.436490 8.158565 9.397655 7.228465 8.158792 39 H 6.782577 9.923993 11.104981 9.500521 10.454099 40 H 7.123270 8.923139 8.888347 9.048146 9.982966 41 H 4.915907 6.878557 6.613220 6.597484 7.520616 42 H 5.280938 6.500691 2.262600 3.352369 3.521168 43 H 4.705721 6.982300 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152777 0.000000 10 N 15.692318 14.241990 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201598 14.609849 13 C 3.610147 2.432270 1.452609 4.906808 12.360003 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939945 3.754932 3.294227 3.592554 10.950866 16 C 5.567005 4.248860 4.218089 4.001606 11.076300 17 C 6.188378 5.228543 5.172231 4.759773 11.240917 18 C 6.480329 5.909391 5.551298 4.993191 11.045324 19 C 5.720206 5.397870 4.773867 4.965378 11.291308 20 C 4.790562 4.292768 3.550328 4.489896 11.404079 21 C 5.789278 4.341409 3.766942 2.407524 9.951614 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258464 1.376669 6.866863 25 C 10.636321 8.983056 8.586946 2.458409 5.391225 26 C 11.812571 10.040200 9.744167 3.736382 4.832167 27 C 13.047322 11.342773 10.980888 4.875603 3.509407 28 C 13.224815 11.694981 11.193743 5.074081 2.595322 29 C 12.193005 10.809216 10.209112 4.227290 3.511381 30 C 10.865999 9.435927 8.869645 2.843752 4.834318 31 C 14.584244 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148647 3.228254 2.129892 7.348111 14.530745 34 H 5.852560 4.211135 4.460625 4.124715 11.207384 35 H 7.527434 6.992474 6.631731 5.388828 10.715980 36 H 6.043898 4.889515 4.045173 2.564759 9.716890 37 H 10.054823 8.032608 8.076626 3.348709 7.733640 38 H 11.852759 9.950852 9.786010 4.090289 5.633831 39 H 13.956590 12.179331 11.879762 5.838747 3.489605 40 H 12.511715 11.286183 10.589261 4.860619 3.493034 41 H 10.090126 8.811870 8.149827 2.474770 5.651828 42 H 3.932299 3.306860 2.067297 4.960678 12.152912 43 H 4.154911 2.790449 2.084614 5.115216 12.454133 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131123 2.687286 1.565049 0.000000 16 C 5.075404 5.052004 3.896609 2.591104 1.482717 17 C 5.831823 5.769939 4.997888 3.828724 2.454723 18 C 6.420092 5.923787 5.313464 4.369765 2.813793 19 C 5.880961 5.002142 4.510771 3.882128 2.425415 20 C 4.915477 3.924090 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599130 1.471723 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681129 23 C 8.507605 8.410280 6.087728 4.796096 4.887175 24 C 8.803028 8.386422 6.042508 4.837522 4.723849 25 C 10.203482 9.658058 7.322802 6.191118 5.953962 26 C 11.288791 10.873966 8.488799 7.335698 7.193065 27 C 12.581051 12.067126 9.696144 8.585981 8.361287 28 C 12.892436 12.178955 9.888079 8.853126 8.484812 29 C 11.961975 11.113199 8.913054 7.937716 7.470610 30 C 10.597494 9.809871 7.586685 6.568782 6.139923 31 C 14.289507 13.516050 11.248588 10.248156 9.840708 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123574 5.452550 4.160393 2.760435 2.221624 35 H 7.487810 6.976936 6.342146 5.359617 3.797979 36 H 5.964515 4.904571 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032226 5.737960 5.863564 38 H 11.218087 10.984314 8.576773 7.390343 7.387654 39 H 13.432851 13.002702 10.603223 9.479045 9.310659 40 H 12.389242 11.395555 9.305750 8.417704 7.852798 41 H 9.921517 9.004410 6.888203 5.944427 5.410484 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725791 4.038874 3.620609 2.644912 22 C 3.104062 4.127110 4.621819 4.560535 3.864022 23 C 4.749559 5.578034 6.285467 6.595033 6.128450 24 C 4.827628 5.531207 5.927182 6.117640 5.736736 25 C 6.067551 6.585349 6.785167 7.002193 6.782390 26 C 7.181483 7.699349 8.009357 8.322462 8.108992 27 C 8.371930 8.778181 8.951733 9.268440 9.156058 28 C 8.607288 8.896257 8.841085 9.080284 9.073096 29 C 7.711405 7.960747 7.756719 7.893854 7.915864 30 C 6.402116 6.756009 6.652882 6.765527 6.684018 31 C 9.965127 10.178183 10.037217 10.281056 10.346891 32 H 5.610216 6.297478 7.014729 6.626631 5.763082 33 H 5.521718 6.145538 6.050670 4.955821 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351441 3.677941 2.713043 37 H 5.576288 6.349196 7.144604 7.560276 7.137609 38 H 7.277485 7.885989 8.378696 8.743481 8.450266 39 H 9.256161 9.672136 9.917104 10.284036 10.163961 40 H 8.173681 8.321160 7.930520 7.993059 8.107854 41 H 5.810684 6.126957 5.869590 5.857341 5.793986 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684334 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050944 9.467981 10.897947 33 H 5.015761 6.466238 8.799933 8.613839 9.790036 34 H 2.970566 3.095088 4.331100 4.712690 6.045204 35 H 4.853017 5.237644 6.648657 6.199357 6.863575 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031200 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216830 7.364724 43 H 3.071436 4.103665 6.084771 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624966 12.745115 11.370419 33 H 11.060648 12.184826 12.180476 11.044721 9.796934 34 H 7.015339 8.278865 8.687534 7.934729 6.606623 35 H 8.041299 8.861586 8.658117 7.583744 6.612745 36 H 6.244972 7.312054 7.310664 6.236730 4.949913 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609159 9.727357 9.769074 8.696816 7.431327 43 H 8.483098 9.704567 9.980982 9.093746 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469383 4.163579 0.000000 34 H 10.076735 5.522965 6.069693 0.000000 35 H 9.764740 8.052934 7.048898 4.189956 0.000000 36 H 8.628128 6.888607 4.887031 3.979839 5.095573 37 H 6.626176 9.743993 9.777933 5.031110 7.448057 38 H 4.584320 11.783612 11.265969 6.951131 8.482802 39 H 2.673876 14.058050 13.157525 9.082813 9.814598 40 H 2.675496 13.214893 11.231992 8.519257 7.681347 41 H 4.599064 10.739684 8.923922 6.167842 5.861557 42 H 11.075946 5.193386 2.573586 4.777061 6.232665 43 H 11.342320 4.808168 3.534773 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283910 0.000000 39 H 8.303455 4.712076 2.456257 0.000000 40 H 6.566184 6.320939 4.954723 4.299458 0.000000 41 H 4.166710 4.772106 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825648 10.684817 8.972525 43 H 3.210385 6.966716 8.492542 10.558847 9.547264 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908233420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567281615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000013 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000030 0.000017 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2515 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2012 737. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001274 -0.000000230 0.000000103 2 9 -0.000000255 -0.000001768 0.000000037 3 9 -0.000001153 0.000000790 -0.000000059 4 8 0.000000931 0.000000391 0.000000156 5 1 0.000001105 0.000000523 0.000000011 6 7 -0.000000096 0.000001461 -0.000000027 7 7 0.000000929 0.000001000 0.000000033 8 7 0.000000192 0.000001311 -0.000000080 9 7 0.000000040 0.000000002 0.000000001 10 7 -0.000000880 -0.000001114 -0.000000072 11 6 0.000000625 0.000001038 -0.000000015 12 6 -0.000000184 0.000001596 0.000000054 13 6 0.000000190 0.000001363 -0.000000007 14 6 0.000000395 0.000000711 -0.000000037 15 6 -0.000000290 0.000000027 -0.000000009 16 6 0.000000030 -0.000000669 -0.000000001 17 6 -0.000000499 -0.000001062 -0.000000031 18 6 -0.000001216 -0.000001035 -0.000000030 19 6 -0.000001391 -0.000000390 -0.000000057 20 6 -0.000000905 0.000000267 -0.000000121 21 6 -0.000000011 0.000000438 0.000000012 22 6 0.000000325 0.000000087 -0.000000016 23 6 0.000001082 -0.000000562 0.000000121 24 6 0.000000450 -0.000000356 0.000000002 25 6 0.000000197 -0.000000538 0.000000032 26 6 0.000000586 -0.000000773 0.000000086 27 6 0.000000359 -0.000001000 -0.000000013 28 6 -0.000000366 -0.000000811 -0.000000031 29 6 -0.000000778 -0.000000562 -0.000000094 30 6 -0.000000470 -0.000000372 -0.000000001 31 6 -0.000000611 -0.000000952 0.000000056 32 1 0.000000971 0.000000882 0.000000037 33 1 -0.000000697 0.000001825 -0.000000105 34 1 0.000000537 -0.000000732 0.000000048 35 1 -0.000001508 -0.000001408 -0.000000049 36 1 -0.000000385 0.000000800 -0.000000050 37 1 0.000001538 -0.000000803 0.000000097 38 1 0.000001171 -0.000000821 0.000000095 39 1 0.000000679 -0.000001115 0.000000061 40 1 -0.000001328 -0.000000486 -0.000000073 41 1 -0.000000846 -0.000000231 -0.000000026 42 1 -0.000000301 0.000001553 -0.000000051 43 1 0.000000564 0.000001725 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000039 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 69 71 147 156 DE= -3.82D-11 DEPred=-6.03D-11 R= 6.33D-01 Trust test= 6.33D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00272 0.00380 0.00649 0.01052 0.01351 Eigenvalues --- 0.01380 0.01532 0.01579 0.01755 0.01829 Eigenvalues --- 0.01906 0.01961 0.02054 0.02077 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02250 0.02290 0.02373 0.02385 Eigenvalues --- 0.02480 0.02536 0.02636 0.02677 0.03090 Eigenvalues --- 0.03623 0.04249 0.04836 0.05482 0.05614 Eigenvalues --- 0.05868 0.06265 0.06813 0.06906 0.07536 Eigenvalues --- 0.08260 0.08717 0.09337 0.10576 0.12284 Eigenvalues --- 0.13158 0.15455 0.15855 0.15873 0.15999 Eigenvalues --- 0.16007 0.16019 0.16067 0.16092 0.16244 Eigenvalues --- 0.16808 0.17595 0.19642 0.21038 0.21375 Eigenvalues --- 0.22019 0.22650 0.22917 0.23681 0.23898 Eigenvalues --- 0.24060 0.24715 0.24884 0.24957 0.25019 Eigenvalues --- 0.25622 0.25730 0.25984 0.27286 0.28195 Eigenvalues --- 0.29448 0.30216 0.31069 0.31709 0.33146 Eigenvalues --- 0.33433 0.33884 0.34391 0.34973 0.35026 Eigenvalues --- 0.35211 0.35333 0.35396 0.35420 0.35455 Eigenvalues --- 0.35531 0.35632 0.35668 0.35883 0.36031 Eigenvalues --- 0.36099 0.36660 0.37557 0.40923 0.42568 Eigenvalues --- 0.42764 0.43928 0.44717 0.45895 0.46632 Eigenvalues --- 0.47334 0.47728 0.48380 0.49643 0.50473 Eigenvalues --- 0.51238 0.51978 0.52763 0.53072 0.54557 Eigenvalues --- 0.54802 0.56659 0.58291 0.58851 0.61456 Eigenvalues --- 0.64269 0.69102 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.20124177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78112 0.21888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 -0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 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0.08923 D54 3.10436 0.00000 0.00000 0.00000 0.00000 3.10436 D55 -2.48432 -0.00000 0.00000 0.00000 0.00000 -2.48432 D56 0.53081 0.00000 0.00000 0.00000 0.00000 0.53081 D57 1.25486 0.00000 0.00000 0.00000 0.00000 1.25487 D58 -2.01318 0.00000 0.00000 0.00000 0.00000 -2.01318 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 -0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 -0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 -0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 -0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 -0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 -0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 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0.00000 0.00000 0.02279 D91 0.00906 0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000010 0.000004 NO Predicted change in Energy=-5.446577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678175 5.265783 7.283564 2 9 0 -1.111014 8.030013 3.892774 3 9 0 3.897593 9.709773 3.962305 4 8 0 3.114814 5.645536 4.846763 5 1 0 3.305222 5.419892 3.914584 6 7 0 5.271690 7.433080 0.934577 7 7 0 4.407526 6.016285 2.458074 8 7 0 4.979574 7.079150 3.073177 9 7 0 2.051279 7.512393 8.467069 10 7 0 -0.486779 9.388459 15.400584 11 6 0 4.606369 6.279129 1.178538 12 6 0 5.483535 7.910202 2.148494 13 6 0 4.950065 7.183752 4.521714 14 6 0 3.545544 6.938747 5.042108 15 6 0 2.435117 8.036281 4.933709 16 6 0 1.072689 7.564837 4.587326 17 6 0 0.123248 8.443646 4.216091 18 6 0 0.363707 9.863868 4.398344 19 6 0 1.651389 10.255472 4.347540 20 6 0 2.672413 9.404202 4.442843 21 6 0 3.087076 7.561461 6.294308 22 6 0 2.307754 6.889518 7.353867 23 6 0 1.028137 5.482501 8.855839 24 6 0 1.325791 6.727927 9.335111 25 6 0 0.937906 7.282066 10.646777 26 6 0 0.400863 6.469992 11.652987 27 6 0 0.030713 7.006953 12.875396 28 6 0 0.199840 8.375816 13.111740 29 6 0 0.742292 9.196084 12.116962 30 6 0 1.107086 8.648737 10.896915 31 6 0 -0.179927 8.936376 14.377796 32 1 0 4.258742 5.613530 0.402107 33 1 0 5.981529 8.834236 2.400719 34 1 0 0.846881 6.508625 4.651955 35 1 0 -0.458161 10.489153 4.741355 36 1 0 3.722792 8.338674 6.706017 37 1 0 0.461497 4.693813 9.328495 38 1 0 0.278816 5.404572 11.491293 39 1 0 -0.383035 6.371467 13.650057 40 1 0 0.873953 10.256040 12.302681 41 1 0 1.528062 9.277147 10.121268 42 1 0 5.324960 8.165699 4.797659 43 1 0 5.599272 6.415113 4.949515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975418 5.283234 0.000000 4 O 2.854145 4.945043 4.232379 0.000000 5 H 3.744471 5.129946 4.330850 0.977819 0.000000 6 N 7.610531 7.060182 4.029716 4.811718 4.098825 7 N 5.594459 6.047127 4.020522 2.741240 1.921505 8 N 5.649328 6.218612 2.980169 2.945877 2.502910 9 N 2.566544 5.584997 5.341371 4.209854 5.164887 10 N 9.357857 11.604513 12.253986 11.762826 12.730161 11 C 6.846352 6.566669 4.474488 4.010244 3.149162 12 C 6.916839 6.822385 3.007254 4.245022 3.750435 13 C 4.691661 6.152105 2.793101 2.416591 2.487030 14 C 3.363034 4.918878 2.994745 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487008 2.939590 16 C 3.594714 2.338236 3.601594 2.814480 3.168213 17 C 4.682521 1.341278 3.989131 4.144471 4.399881 18 C 5.585222 2.406953 3.564018 5.056085 5.351210 19 C 5.789470 3.576360 2.343421 4.862340 5.128884 20 C 5.117100 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996786 4.688722 2.912800 3.870841 23 C 1.715099 5.974764 7.074622 4.522553 5.441051 24 C 2.543793 6.103481 6.661277 4.951509 5.917028 25 C 3.990563 7.097468 7.702964 6.407598 7.375249 26 C 4.708875 8.058557 9.048198 7.373598 8.331921 27 C 6.083945 9.112502 10.084700 8.707702 9.671470 28 C 6.769447 9.318114 9.958161 9.179398 10.147343 29 C 6.299593 8.510683 8.758894 8.431550 9.386546 30 C 4.982652 7.372975 7.549936 7.046596 8.000636 31 C 8.200849 10.565231 11.211903 10.607805 11.575437 32 H 7.357630 6.845321 5.439177 4.589615 3.644748 33 H 7.422594 7.292268 2.747346 4.936496 4.594796 34 H 3.026727 2.593131 4.475467 2.434418 2.787919 35 H 6.189536 2.682102 4.492988 6.019791 6.367417 36 H 3.735864 5.601364 3.072202 3.328582 4.060265 37 H 2.447283 6.568872 8.109414 5.294505 6.158279 38 H 4.436490 8.158557 9.397656 7.228466 8.158792 39 H 6.782577 9.923976 11.104980 9.500521 10.454098 40 H 7.123270 8.923106 8.888345 9.048145 9.982964 41 H 4.915907 6.878531 6.613219 6.597483 7.520614 42 H 5.280935 6.500691 2.262600 3.352369 3.521167 43 H 4.705714 6.982302 3.837327 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152779 0.000000 10 N 15.692318 14.241992 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201598 14.609852 13 C 3.610147 2.432270 1.452609 4.906810 12.360008 14 C 4.482830 2.875967 2.439846 3.780509 11.382387 15 C 4.939945 3.754937 3.294229 3.592550 10.950860 16 C 5.567005 4.248866 4.218091 4.001599 11.076285 17 C 6.188380 5.228551 5.172235 4.759763 11.240893 18 C 6.480333 5.909400 5.551302 4.993180 11.045298 19 C 5.720209 5.397877 4.773870 4.965371 11.291291 20 C 4.790563 4.292774 3.550330 4.489893 11.404070 21 C 5.789278 4.341411 3.766943 2.407524 9.951614 22 C 7.091380 5.398182 5.049643 1.301142 8.877149 23 C 9.195592 7.255108 7.183476 2.306171 7.770789 24 C 9.307864 7.569489 7.258465 1.376669 6.866863 25 C 10.636321 8.983057 8.586948 2.458409 5.391224 26 C 11.812571 10.040201 9.744169 3.736382 4.832167 27 C 13.047321 11.342774 10.980890 4.875603 3.509407 28 C 13.224814 11.694982 11.193746 5.074081 2.595322 29 C 12.193005 10.809217 10.209114 4.227290 3.511381 30 C 10.865999 9.435928 8.869647 2.843752 4.834318 31 C 14.584244 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177897 33 H 2.148646 3.228254 2.129892 7.348111 14.530749 34 H 5.852559 4.211140 4.460627 4.124709 11.207369 35 H 7.527439 6.992484 6.631734 5.388815 10.715946 36 H 6.043899 4.889517 4.045174 2.564761 9.716894 37 H 10.054820 8.032606 8.076624 3.348709 7.733640 38 H 11.852759 9.950853 9.786011 4.090289 5.633831 39 H 13.956589 12.179332 11.879764 5.838747 3.489605 40 H 12.511714 11.286184 10.589264 4.860619 3.493034 41 H 10.090125 8.811871 8.149829 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960682 12.152920 43 H 4.154912 2.790448 2.084614 5.115219 12.454142 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680089 4.131122 2.687286 1.565049 0.000000 16 C 5.075409 5.052003 3.896610 2.591105 1.482717 17 C 5.831830 5.769940 4.997890 3.828725 2.454723 18 C 6.420100 5.923789 5.313465 4.369765 2.813793 19 C 5.880968 5.002143 4.510771 3.882127 2.425415 20 C 4.915481 3.924090 3.181873 2.683271 1.472572 21 C 5.488509 4.801292 2.599131 1.471723 1.581686 22 C 6.617469 6.182498 3.884516 2.622742 2.681128 23 C 8.507603 8.410278 6.087726 4.796095 4.887176 24 C 8.803028 8.386422 6.042510 4.837522 4.723847 25 C 10.203482 9.658059 7.322805 6.191118 5.953958 26 C 11.288791 10.873967 8.488801 7.335698 7.193062 27 C 12.581051 12.067127 9.696148 8.585982 8.361283 28 C 12.892436 12.178956 9.888083 8.853127 8.484806 29 C 11.961975 11.113200 8.913059 7.937716 7.470604 30 C 10.597494 9.809872 7.586689 6.568782 6.139917 31 C 14.289507 13.516052 11.248593 10.248157 9.840701 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123577 5.452549 4.160394 2.760435 2.221624 35 H 7.487819 6.976938 6.342146 5.359616 3.797978 36 H 5.964517 4.904571 2.758844 2.181698 2.211475 37 H 9.279816 9.333725 7.032224 5.737960 5.863566 38 H 11.218087 10.984314 8.576775 7.390344 7.387653 39 H 13.432850 13.002703 10.603226 9.479046 9.310655 40 H 12.389242 11.395557 9.305755 8.417705 7.852790 41 H 9.921517 9.004411 6.888208 5.944427 5.410477 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104060 4.127108 4.621816 4.560533 3.864022 23 C 4.749560 5.578034 6.285468 6.595034 6.128451 24 C 4.827623 5.531199 5.927174 6.117635 5.736734 25 C 6.067542 6.585336 6.785154 7.002185 6.782386 26 C 7.181477 7.699338 8.009346 8.322454 8.108989 27 C 8.371921 8.778167 8.951718 9.268430 9.156054 28 C 8.607275 8.896237 8.841064 9.080270 9.073090 29 C 7.711391 7.960725 7.756695 7.893838 7.915856 30 C 6.402104 6.755990 6.652862 6.765514 6.684012 31 C 9.965113 10.178160 10.037193 10.281040 10.346883 32 H 5.610222 6.297487 7.014740 6.626640 5.763088 33 H 5.521715 6.145535 6.050667 4.955818 3.930061 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677940 2.713043 37 H 5.576291 6.349199 7.144607 7.560278 7.137612 38 H 7.277482 7.885983 8.378690 8.743477 8.450265 39 H 9.256153 9.672123 9.917090 10.284027 10.163957 40 H 8.173664 8.321134 7.930492 7.993040 8.107844 41 H 5.810670 6.126935 5.869567 5.857326 5.793978 42 H 4.299661 5.241497 5.259017 4.250280 2.948862 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127038 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050943 9.467980 10.897946 33 H 5.015760 6.466237 8.799932 8.613839 9.790037 34 H 2.970566 3.095086 4.331100 4.712685 6.045195 35 H 4.853014 5.237640 6.648656 6.199347 6.863557 36 H 1.085218 2.126521 4.476675 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216833 7.364728 43 H 3.071435 4.103664 6.084768 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745114 11.370418 33 H 11.060649 12.184828 12.180478 11.044723 9.796936 34 H 7.015332 8.278856 8.687522 7.934715 6.606611 35 H 8.041284 8.861565 8.658089 7.583712 6.612718 36 H 6.244974 7.312056 7.310667 6.236734 4.949917 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727362 9.769081 8.696823 7.431333 43 H 8.483101 9.704572 9.980989 9.093753 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076721 5.522970 6.069690 0.000000 35 H 9.764709 8.052946 7.048896 4.189956 0.000000 36 H 8.628131 6.888609 4.887031 3.979838 5.095569 37 H 6.626176 9.743991 9.777931 5.031112 7.448059 38 H 4.584320 11.783612 11.265969 6.951128 8.482792 39 H 2.673876 14.058049 13.157527 9.082805 9.814579 40 H 2.675496 13.214892 11.231995 8.519241 7.681310 41 H 4.599063 10.739683 8.923924 6.167829 5.861527 42 H 11.075954 5.193387 2.573586 4.777061 6.232664 43 H 11.342328 4.808168 3.534776 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585498 2.283910 0.000000 39 H 8.303457 4.712076 2.456257 0.000000 40 H 6.566188 6.320939 4.954723 4.299459 0.000000 41 H 4.166714 4.772106 4.293533 4.954555 2.478841 42 H 2.497738 7.499049 8.825651 10.684822 8.972533 43 H 3.210384 6.966711 8.492544 10.558851 9.547273 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177257 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909410890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568459071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 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 0.000001152 -0.000000208 0.000000033 2 9 -0.000000264 -0.000001797 -0.000000007 3 9 -0.000001132 0.000000794 -0.000000083 4 8 0.000000965 0.000000457 0.000000010 5 1 0.000001107 0.000000471 0.000000066 6 7 0.000000112 0.000001355 -0.000000035 7 7 0.000000700 0.000001039 0.000000048 8 7 0.000000240 0.000001303 0.000000010 9 7 0.000000067 -0.000000017 0.000000018 10 7 -0.000000810 -0.000001111 -0.000000003 11 6 0.000000617 0.000001135 0.000000024 12 6 -0.000000237 0.000001585 -0.000000048 13 6 0.000000164 0.000001377 -0.000000018 14 6 0.000000305 0.000000698 0.000000047 15 6 -0.000000265 0.000000055 -0.000000088 16 6 -0.000000030 -0.000000627 0.000000020 17 6 -0.000000447 -0.000001120 0.000000042 18 6 -0.000001183 -0.000001058 -0.000000089 19 6 -0.000001422 -0.000000270 -0.000000091 20 6 -0.000000902 0.000000149 -0.000000003 21 6 0.000000042 0.000000451 0.000000053 22 6 0.000000405 0.000000059 0.000000040 23 6 0.000001084 -0.000000503 0.000000063 24 6 0.000000491 -0.000000348 0.000000040 25 6 0.000000165 -0.000000511 0.000000016 26 6 0.000000640 -0.000000759 0.000000033 27 6 0.000000318 -0.000000834 0.000000045 28 6 -0.000000337 -0.000000824 0.000000033 29 6 -0.000000757 -0.000000615 0.000000030 30 6 -0.000000546 -0.000000440 -0.000000051 31 6 -0.000000654 -0.000001005 -0.000000103 32 1 0.000000957 0.000000883 0.000000037 33 1 -0.000000669 0.000001843 -0.000000071 34 1 0.000000543 -0.000000773 0.000000051 35 1 -0.000001521 -0.000001406 -0.000000081 36 1 -0.000000383 0.000000798 -0.000000042 37 1 0.000001482 -0.000000804 0.000000112 38 1 0.000001153 -0.000000848 0.000000055 39 1 0.000000673 -0.000001103 0.000000051 40 1 -0.000001297 -0.000000511 -0.000000061 41 1 -0.000000808 -0.000000235 -0.000000047 42 1 -0.000000307 0.000001574 -0.000000047 43 1 0.000000590 0.000001699 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 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 0.000000188 RMS 0.000000044 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 71 147 157 DE= 4.82D-11 DEPred=-5.45D-12 R=-8.85D+00 Trust test=-8.85D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00350 0.00370 0.00637 0.01052 0.01337 Eigenvalues --- 0.01377 0.01522 0.01580 0.01758 0.01830 Eigenvalues --- 0.01906 0.01961 0.02057 0.02077 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02250 0.02290 0.02378 0.02387 Eigenvalues --- 0.02477 0.02536 0.02638 0.02676 0.03086 Eigenvalues --- 0.03637 0.04280 0.04822 0.05482 0.05588 Eigenvalues --- 0.05869 0.06265 0.06804 0.06920 0.07531 Eigenvalues --- 0.08257 0.08737 0.09324 0.10577 0.12225 Eigenvalues --- 0.13137 0.15419 0.15854 0.15870 0.15999 Eigenvalues --- 0.16008 0.16018 0.16055 0.16083 0.16246 Eigenvalues --- 0.16814 0.17592 0.19598 0.21063 0.21378 Eigenvalues --- 0.22019 0.22638 0.22918 0.23669 0.23894 Eigenvalues --- 0.24058 0.24708 0.24871 0.24965 0.25021 Eigenvalues --- 0.25614 0.25753 0.25985 0.27244 0.28162 Eigenvalues --- 0.29440 0.30195 0.31063 0.31600 0.33146 Eigenvalues --- 0.33430 0.33874 0.34382 0.34973 0.35024 Eigenvalues --- 0.35210 0.35329 0.35395 0.35420 0.35453 Eigenvalues --- 0.35515 0.35629 0.35666 0.35883 0.36032 Eigenvalues --- 0.36098 0.36649 0.37550 0.40842 0.42568 Eigenvalues --- 0.42728 0.43860 0.44693 0.45894 0.46631 Eigenvalues --- 0.47333 0.47716 0.48378 0.49638 0.50468 Eigenvalues --- 0.51121 0.51993 0.52769 0.53060 0.54519 Eigenvalues --- 0.54769 0.56654 0.58291 0.58818 0.61443 Eigenvalues --- 0.64268 0.69037 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.51893563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.49515293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 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-0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.361730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678148 5.265794 7.283557 2 9 0 -1.111012 8.029992 3.892742 3 9 0 3.897587 9.709773 3.962306 4 8 0 3.114816 5.645536 4.846768 5 1 0 3.305228 5.419892 3.914589 6 7 0 5.271705 7.433083 0.934586 7 7 0 4.407530 6.016291 2.458081 8 7 0 4.979578 7.079155 3.073185 9 7 0 2.051273 7.512396 8.467070 10 7 0 -0.486743 9.388449 15.400604 11 6 0 4.606379 6.279134 1.178545 12 6 0 5.483545 7.910206 2.148505 13 6 0 4.950063 7.183758 4.521723 14 6 0 3.545541 6.938749 5.042112 15 6 0 2.435111 8.036279 4.933704 16 6 0 1.072688 7.564828 4.587313 17 6 0 0.123245 8.443631 4.216067 18 6 0 0.363698 9.863855 4.398315 19 6 0 1.651379 10.255466 4.347520 20 6 0 2.672405 9.404199 4.442836 21 6 0 3.087065 7.561466 6.294307 22 6 0 2.307742 6.889523 7.353865 23 6 0 1.028114 5.482511 8.855833 24 6 0 1.325780 6.727932 9.335110 25 6 0 0.937903 7.282069 10.646779 26 6 0 0.400855 6.469994 11.652987 27 6 0 0.030714 7.006953 12.875400 28 6 0 0.199856 8.375813 13.111751 29 6 0 0.742313 9.196080 12.116976 30 6 0 1.107097 8.648736 10.896924 31 6 0 -0.179900 8.936369 14.377812 32 1 0 4.258753 5.613536 0.402113 33 1 0 5.981540 8.834238 2.400731 34 1 0 0.846883 6.508615 4.651944 35 1 0 -0.458176 10.489138 4.741315 36 1 0 3.722777 8.338682 6.706017 37 1 0 0.461467 4.693827 9.328486 38 1 0 0.278798 5.404576 11.491287 39 1 0 -0.383037 6.371467 13.650059 40 1 0 0.873986 10.256034 12.302701 41 1 0 1.528077 9.277147 10.121279 42 1 0 5.324956 8.165705 4.797668 43 1 0 5.599271 6.415120 4.949526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188240 0.000000 3 F 5.975414 5.283234 0.000000 4 O 2.854148 4.945040 4.232378 0.000000 5 H 3.744473 5.129939 4.330849 0.977819 0.000000 6 N 7.610533 7.060174 4.029716 4.811721 4.098828 7 N 5.594461 6.047110 4.020516 2.741239 1.921504 8 N 5.649331 6.218605 2.980167 2.945877 2.502911 9 N 2.566544 5.585018 5.341370 4.209855 5.164887 10 N 9.357857 11.604568 12.253989 11.762826 12.730162 11 C 6.846354 6.566652 4.474483 4.010244 3.149163 12 C 6.916843 6.822381 3.007255 4.245024 3.750438 13 C 4.691667 6.152102 2.793100 2.416591 2.487030 14 C 3.363036 4.918876 2.994744 1.376983 1.906826 15 C 3.710847 3.695758 2.425497 2.487007 2.939588 16 C 3.594701 2.338236 3.601594 2.814478 3.168209 17 C 4.682507 1.341278 3.989131 4.144468 4.399876 18 C 5.585210 2.406953 3.564017 5.056083 5.351206 19 C 5.789460 3.576361 2.343421 4.862340 5.128881 20 C 5.117093 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859103 3.272675 2.401442 3.208893 22 C 1.742937 4.996791 4.688719 2.912801 3.870842 23 C 1.715099 5.974763 7.074619 4.522556 5.441053 24 C 2.543793 6.103498 6.661275 4.951510 5.917029 25 C 3.990563 7.097497 7.702964 6.407599 7.375250 26 C 4.708874 8.058582 9.048197 7.373597 8.331920 27 C 6.083945 9.112535 10.084700 8.707702 9.671470 28 C 6.769447 9.318159 9.958162 9.179398 10.147344 29 C 6.299593 8.510734 8.758896 8.431551 9.386548 30 C 4.982652 7.373019 7.549937 7.046597 8.000638 31 C 8.200849 10.565282 11.211905 10.607806 11.575438 32 H 7.357630 6.845299 5.439171 4.589616 3.644749 33 H 7.422598 7.292270 2.747352 4.936499 4.594799 34 H 3.026713 2.593131 4.475467 2.434416 2.787915 35 H 6.189524 2.682102 4.492988 6.019790 6.367413 36 H 3.735866 5.601367 3.072198 3.328581 4.060265 37 H 2.447283 6.568866 8.109410 5.294508 6.158281 38 H 4.436489 8.158570 9.397654 7.228464 8.158790 39 H 6.782577 9.924006 11.104980 9.500520 10.454098 40 H 7.123270 8.923166 8.888349 9.048146 9.982967 41 H 4.915907 6.878580 6.613221 6.597485 7.520617 42 H 5.280940 6.500691 2.262600 3.352369 3.521167 43 H 4.705725 6.982298 3.837326 2.602946 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625574 6.152777 0.000000 10 N 15.692318 14.241989 13.681328 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201598 14.609848 13 C 3.610147 2.432270 1.452609 4.906807 12.359999 14 C 4.482831 2.875964 2.439846 3.780509 11.382385 15 C 4.939944 3.754929 3.294226 3.592557 10.950872 16 C 5.567002 4.248855 4.218087 4.001612 11.076312 17 C 6.188373 5.228536 5.172228 4.759781 11.240935 18 C 6.480325 5.909385 5.551295 4.993199 11.045344 19 C 5.720203 5.397865 4.773865 4.965384 11.291321 20 C 4.790561 4.292765 3.550327 4.489898 11.404085 21 C 5.789278 4.341408 3.766943 2.407524 9.951613 22 C 7.091380 5.398180 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183478 2.306171 7.770789 24 C 9.307865 7.569488 7.258464 1.376669 6.866863 25 C 10.636321 8.983055 8.586946 2.458409 5.391224 26 C 11.812571 10.040199 9.744166 3.736382 4.832167 27 C 13.047322 11.342772 10.980887 4.875603 3.509407 28 C 13.224815 11.694980 11.193742 5.074080 2.595322 29 C 12.193005 10.809215 10.209110 4.227290 3.511381 30 C 10.865999 9.435926 8.869644 2.843752 4.834318 31 C 14.584244 13.101579 12.564396 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177899 33 H 2.148646 3.228254 2.129892 7.348111 14.530744 34 H 5.852558 4.211131 4.460623 4.124721 11.207395 35 H 7.527430 6.992468 6.631728 5.388839 10.716006 36 H 6.043898 4.889514 4.045173 2.564757 9.716887 37 H 10.054823 8.032608 8.076627 3.348709 7.733640 38 H 11.852759 9.950851 9.786010 4.090288 5.633831 39 H 13.956589 12.179329 11.879761 5.838746 3.489605 40 H 12.511715 11.286182 10.589259 4.860619 3.493034 41 H 10.090126 8.811869 8.149826 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960677 12.152908 43 H 4.154911 2.790449 2.084614 5.115214 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615598 1.517734 0.000000 15 C 4.680083 4.131123 2.687286 1.565049 0.000000 16 C 5.075400 5.052003 3.896609 2.591104 1.482717 17 C 5.831816 5.769937 4.997888 3.828724 2.454723 18 C 6.420085 5.923785 5.313464 4.369765 2.813793 19 C 5.880956 5.002141 4.510771 3.882128 2.425415 20 C 4.915474 3.924090 3.181872 2.683271 1.472571 21 C 5.488507 4.801293 2.599131 1.471723 1.581687 22 C 6.617468 6.182499 3.884517 2.622742 2.681129 23 C 8.507605 8.410281 6.087729 4.796096 4.887174 24 C 8.803028 8.386422 6.042508 4.837522 4.723850 25 C 10.203482 9.658058 7.322801 6.191118 5.953965 26 C 11.288790 10.873966 8.488798 7.335697 7.193067 27 C 12.581051 12.067125 9.696142 8.585981 8.361290 28 C 12.892436 12.178954 9.888076 8.853126 8.484816 29 C 11.961975 11.113198 8.913051 7.937716 7.470616 30 C 10.597494 9.809871 7.586682 6.568782 6.139929 31 C 14.289507 13.516049 11.248585 10.248156 9.840713 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123570 5.452549 4.160392 2.760435 2.221624 35 H 7.487803 6.976934 6.342146 5.359617 3.797979 36 H 5.964515 4.904571 2.758844 2.181698 2.211476 37 H 9.279818 9.333729 7.032228 5.737961 5.863563 38 H 11.218086 10.984314 8.576773 7.390342 7.387655 39 H 13.432850 13.002702 10.603221 9.479045 9.310661 40 H 12.389243 11.395554 9.305746 8.417704 7.852805 41 H 9.921518 9.004410 6.888200 5.944427 5.410490 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038875 3.620609 2.644912 22 C 3.104063 4.127112 4.621822 4.560536 3.864022 23 C 4.749558 5.578033 6.285467 6.595031 6.128448 24 C 4.827632 5.531213 5.927188 6.117643 5.736737 25 C 6.067558 6.585359 6.785178 7.002200 6.782393 26 C 7.181488 7.699357 8.009366 8.322467 8.108994 27 C 8.371937 8.778192 8.951745 9.268447 9.156062 28 C 8.607298 8.896272 8.841101 9.080295 9.073101 29 C 7.711417 7.960765 7.756739 7.893867 7.915870 30 C 6.402127 6.756025 6.652900 6.765538 6.684024 31 C 9.965138 10.178200 10.037235 10.281068 10.346896 32 H 5.610210 6.297469 7.014720 6.626625 5.763078 33 H 5.521719 6.145538 6.050670 4.955822 3.930067 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351443 3.677942 2.713043 37 H 5.576286 6.349193 7.144602 7.560273 7.137607 38 H 7.277486 7.885992 8.378700 8.743483 8.450266 39 H 9.256166 9.672145 9.917114 10.284042 10.163964 40 H 8.173695 8.321182 7.930543 7.993075 8.107862 41 H 5.810697 6.126976 5.869610 5.857355 5.793993 42 H 4.299661 5.241498 5.259019 4.250283 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050944 9.467980 10.897946 33 H 5.015763 6.466239 8.799935 8.613840 9.790037 34 H 2.970567 3.095090 4.331099 4.712694 6.045210 35 H 4.853019 5.237648 6.648657 6.199365 6.863588 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741015 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216830 7.364723 43 H 3.071436 4.103665 6.084774 6.131388 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370419 33 H 11.060648 12.184826 12.180475 11.044720 9.796934 34 H 7.015343 8.278871 8.687543 7.934741 6.606634 35 H 8.041310 8.861601 8.658138 7.583769 6.612767 36 H 6.244971 7.312053 7.310662 6.236727 4.949911 37 H 2.926046 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727356 9.769072 8.696812 7.431324 43 H 8.483097 9.704564 9.980977 9.093740 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469382 4.163579 0.000000 34 H 10.076745 5.522960 6.069694 0.000000 35 H 9.764764 8.052925 7.048899 4.189956 0.000000 36 H 8.628126 6.888606 4.887032 3.979840 5.095575 37 H 6.626176 9.743992 9.777935 5.031108 7.448055 38 H 4.584320 11.783611 11.265969 6.951132 8.482808 39 H 2.673876 14.058049 13.157525 9.082818 9.814611 40 H 2.675495 13.214894 11.231991 8.519271 7.681377 41 H 4.599063 10.739685 8.923921 6.167854 5.861582 42 H 11.075943 5.193386 2.573587 4.777061 6.232667 43 H 11.342314 4.808169 3.534773 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283909 0.000000 39 H 8.303455 4.712075 2.456257 0.000000 40 H 6.566180 6.320939 4.954723 4.299458 0.000000 41 H 4.166706 4.772106 4.293532 4.954555 2.478842 42 H 2.497738 7.499051 8.825648 10.684816 8.972520 43 H 3.210386 6.966719 8.492542 10.558844 9.547257 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907656657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566704867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3232 3109. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000000301 0.000000163 2 9 -0.000000237 -0.000001751 0.000000075 3 9 -0.000001169 0.000000802 -0.000000079 4 8 0.000000990 0.000000356 0.000000114 5 1 0.000001045 0.000000527 0.000000029 6 7 -0.000000117 0.000001536 -0.000000112 7 7 0.000000906 0.000001089 0.000000020 8 7 0.000000172 0.000001335 -0.000000084 9 7 -0.000000035 0.000000025 -0.000000013 10 7 -0.000000935 -0.000001103 -0.000000140 11 6 0.000000612 0.000000975 0.000000064 12 6 -0.000000127 0.000001471 0.000000121 13 6 0.000000213 0.000001338 -0.000000039 14 6 0.000000379 0.000000666 -0.000000077 15 6 -0.000000220 0.000000064 0.000000067 16 6 0.000000017 -0.000000636 -0.000000026 17 6 -0.000000546 -0.000001134 -0.000000088 18 6 -0.000001174 -0.000000922 0.000000028 19 6 -0.000001323 -0.000000460 -0.000000035 20 6 -0.000000997 0.000000328 -0.000000221 21 6 -0.000000013 0.000000446 -0.000000038 22 6 0.000000320 0.000000109 -0.000000023 23 6 0.000001156 -0.000000531 0.000000102 24 6 0.000000432 -0.000000387 0.000000019 25 6 0.000000238 -0.000000522 0.000000037 26 6 0.000000623 -0.000000760 0.000000034 27 6 0.000000385 -0.000001088 -0.000000005 28 6 -0.000000366 -0.000000857 -0.000000131 29 6 -0.000000792 -0.000000477 -0.000000174 30 6 -0.000000459 -0.000000456 -0.000000017 31 6 -0.000000617 -0.000000882 0.000000316 32 1 0.000000958 0.000000882 0.000000021 33 1 -0.000000680 0.000001836 -0.000000080 34 1 0.000000524 -0.000000751 0.000000028 35 1 -0.000001507 -0.000001422 -0.000000005 36 1 -0.000000390 0.000000823 -0.000000029 37 1 0.000001560 -0.000000814 0.000000095 38 1 0.000001183 -0.000000819 0.000000120 39 1 0.000000683 -0.000001119 0.000000089 40 1 -0.000001371 -0.000000463 -0.000000072 41 1 -0.000000871 -0.000000219 -0.000000043 42 1 -0.000000332 0.000001547 -0.000000040 43 1 0.000000595 0.000001719 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 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 0.000000343 RMS 0.000000086 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 69 71 147 158 DE= -5.00D-12 DEPred=-8.36D-12 R= 5.98D-01 Trust test= 5.98D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00353 0.00650 0.01066 0.01351 Eigenvalues --- 0.01366 0.01564 0.01607 0.01770 0.01829 Eigenvalues --- 0.01906 0.01959 0.02057 0.02083 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02202 0.02212 Eigenvalues --- 0.02221 0.02253 0.02296 0.02368 0.02384 Eigenvalues --- 0.02479 0.02536 0.02636 0.02670 0.03050 Eigenvalues --- 0.03618 0.04225 0.04883 0.05497 0.05681 Eigenvalues --- 0.05894 0.06267 0.06805 0.06910 0.07537 Eigenvalues --- 0.08282 0.08657 0.09323 0.10584 0.12344 Eigenvalues --- 0.13146 0.15456 0.15858 0.15872 0.15999 Eigenvalues --- 0.16008 0.16021 0.16072 0.16095 0.16252 Eigenvalues --- 0.16817 0.17604 0.19675 0.21030 0.21277 Eigenvalues --- 0.22018 0.22637 0.22916 0.23614 0.23898 Eigenvalues --- 0.24035 0.24719 0.24845 0.24953 0.25015 Eigenvalues --- 0.25651 0.25709 0.25983 0.27290 0.28151 Eigenvalues --- 0.29477 0.30231 0.31074 0.31867 0.33145 Eigenvalues --- 0.33419 0.33891 0.34400 0.34974 0.35027 Eigenvalues --- 0.35210 0.35331 0.35397 0.35419 0.35458 Eigenvalues --- 0.35527 0.35627 0.35668 0.35874 0.36024 Eigenvalues --- 0.36087 0.36669 0.37614 0.41047 0.42566 Eigenvalues --- 0.42760 0.44026 0.44707 0.45895 0.46632 Eigenvalues --- 0.47262 0.47729 0.48380 0.49627 0.50486 Eigenvalues --- 0.51381 0.51978 0.52790 0.53052 0.54629 Eigenvalues --- 0.54941 0.56679 0.58299 0.59005 0.61489 Eigenvalues --- 0.64282 0.69152 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.92051588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25326 0.74674 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 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 0.00000 2.74503 R13 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0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000011 0.000004 NO Predicted change in Energy=-2.012629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678166 5.265787 7.283562 2 9 0 -1.111015 8.030004 3.892768 3 9 0 3.897588 9.709772 3.962302 4 8 0 3.114816 5.645536 4.846765 5 1 0 3.305224 5.419892 3.914585 6 7 0 5.271699 7.433081 0.934580 7 7 0 4.407526 6.016290 2.458075 8 7 0 4.979576 7.079153 3.073179 9 7 0 2.051278 7.512394 8.467069 10 7 0 -0.486767 9.388456 15.400590 11 6 0 4.606373 6.279132 1.178540 12 6 0 5.483541 7.910203 2.148498 13 6 0 4.950064 7.183755 4.521717 14 6 0 3.545543 6.938748 5.042109 15 6 0 2.435115 8.036279 4.933707 16 6 0 1.072688 7.564832 4.587323 17 6 0 0.123245 8.443639 4.216086 18 6 0 0.363702 9.863861 4.398338 19 6 0 1.651384 10.255469 4.347535 20 6 0 2.672409 9.404200 4.442840 21 6 0 3.087073 7.561463 6.294308 22 6 0 2.307751 6.889520 7.353866 23 6 0 1.028129 5.482504 8.855837 24 6 0 1.325788 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646777 26 6 0 0.400858 6.469993 11.652986 27 6 0 0.030711 7.006954 12.875396 28 6 0 0.199845 8.375816 13.111743 29 6 0 0.742302 9.196082 12.116967 30 6 0 1.107092 8.648736 10.896918 31 6 0 -0.179918 8.936375 14.377801 32 1 0 4.258745 5.613535 0.402108 33 1 0 5.981538 8.834235 2.400724 34 1 0 0.846882 6.508620 4.651952 35 1 0 -0.458167 10.489146 4.741346 36 1 0 3.722787 8.338677 6.706017 37 1 0 0.461486 4.693818 9.328491 38 1 0 0.278805 5.404575 11.491289 39 1 0 -0.383041 6.371469 13.650055 40 1 0 0.873969 10.256037 12.302689 41 1 0 1.528072 9.277146 10.121273 42 1 0 5.324958 8.165702 4.797662 43 1 0 5.599272 6.415116 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232378 0.000000 5 H 3.744472 5.129944 4.330848 0.977819 0.000000 6 N 7.610533 7.060186 4.029715 4.811720 4.098827 7 N 5.594460 6.047121 4.020516 2.741240 1.921505 8 N 5.649329 6.218612 2.980167 2.945877 2.502911 9 N 2.566544 5.585002 5.341373 4.209855 5.164887 10 N 9.357857 11.604527 12.253989 11.762826 12.730161 11 C 6.846354 6.566666 4.474483 4.010245 3.149163 12 C 6.916842 6.822390 3.007255 4.245023 3.750437 13 C 4.691664 6.152105 2.793101 2.416591 2.487031 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939589 16 C 3.594707 2.338236 3.601594 2.814480 3.168211 17 C 4.682513 1.341278 3.989131 4.144470 4.399880 18 C 5.585215 2.406954 3.564017 5.056084 5.351209 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996785 4.688722 2.912801 3.870842 23 C 1.715099 5.974759 7.074622 4.522555 5.441052 24 C 2.543793 6.103482 6.661277 4.951509 5.917028 25 C 3.990563 7.097473 7.702966 6.407599 7.375249 26 C 4.708874 8.058559 9.048199 7.373598 8.331921 27 C 6.083945 9.112506 10.084702 8.707703 9.671470 28 C 6.769447 9.318124 9.958163 9.179398 10.147343 29 C 6.299593 8.510698 8.758897 8.431551 9.386546 30 C 4.982652 7.372988 7.549938 7.046597 8.000637 31 C 8.200849 10.565243 11.211905 10.607806 11.575437 32 H 7.357630 6.845316 5.439170 4.589616 3.644749 33 H 7.422597 7.292276 2.747351 4.936499 4.594799 34 H 3.026721 2.593131 4.475466 2.434418 2.787917 35 H 6.189528 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601365 3.072203 3.328582 4.060265 37 H 2.447283 6.568865 8.109413 5.294506 6.158280 38 H 4.436490 8.158553 9.397657 7.228466 8.158792 39 H 6.782577 9.923978 11.104982 9.500521 10.454099 40 H 7.123270 8.923125 8.888349 9.048145 9.982965 41 H 4.915907 6.878547 6.613221 6.597484 7.520615 42 H 5.280937 6.500692 2.262601 3.352369 3.521168 43 H 4.705719 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692319 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906809 12.360005 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939947 3.754932 3.294228 3.592552 10.950864 16 C 5.567008 4.248861 4.218090 4.001602 11.076293 17 C 6.188383 5.228545 5.172234 4.759767 11.240904 18 C 6.480335 5.909394 5.551300 4.993184 11.045310 19 C 5.720210 5.397871 4.773869 4.965374 11.291299 20 C 4.790564 4.292768 3.550329 4.489895 11.404075 21 C 5.789279 4.341409 3.766943 2.407524 9.951614 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183477 2.306171 7.770789 24 C 9.307866 7.569488 7.258465 1.376669 6.866863 25 C 10.636322 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040200 9.744168 3.736382 4.832167 27 C 13.047323 11.342773 10.980889 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074081 2.595322 29 C 12.193006 10.809216 10.209113 4.227290 3.511381 30 C 10.866000 9.435926 8.869646 2.843752 4.834318 31 C 14.584245 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177898 33 H 2.148646 3.228254 2.129892 7.348113 14.530749 34 H 5.852562 4.211136 4.460626 4.124712 11.207377 35 H 7.527441 6.992477 6.631733 5.388819 10.715961 36 H 6.043899 4.889515 4.045173 2.564760 9.716892 37 H 10.054823 8.032607 8.076626 3.348709 7.733640 38 H 11.852760 9.950853 9.786012 4.090289 5.633831 39 H 13.956591 12.179331 11.879764 5.838747 3.489605 40 H 12.511715 11.286182 10.589261 4.860619 3.493034 41 H 10.090126 8.811869 8.149827 2.474770 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152916 43 H 4.154911 2.790450 2.084614 5.115217 12.454137 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687285 1.565048 0.000000 16 C 5.075406 5.052007 3.896610 2.591105 1.482717 17 C 5.831827 5.769944 4.997889 3.828725 2.454723 18 C 6.420096 5.923792 5.313465 4.369765 2.813793 19 C 5.880964 5.002146 4.510771 3.882127 2.425415 20 C 4.915478 3.924092 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507605 8.410280 6.087728 4.796096 4.887175 24 C 8.803028 8.386423 6.042509 4.837522 4.723848 25 C 10.203482 9.658059 7.322803 6.191118 5.953960 26 C 11.288791 10.873968 8.488801 7.335698 7.193063 27 C 12.581051 12.067127 9.696146 8.585982 8.361285 28 C 12.892436 12.178957 9.888081 8.853126 8.484809 29 C 11.961975 11.113200 8.913055 7.937716 7.470608 30 C 10.597494 9.809872 7.586686 6.568782 6.139921 31 C 14.289507 13.516052 11.248591 10.248157 9.840705 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123575 5.452552 4.160393 2.760435 2.221624 35 H 7.487815 6.976941 6.342146 5.359616 3.797979 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032226 5.737960 5.863564 38 H 11.218087 10.984316 8.576776 7.390344 7.387653 39 H 13.432851 13.002704 10.603225 9.479046 9.310656 40 H 12.389242 11.395556 9.305751 8.417704 7.852796 41 H 9.921517 9.004411 6.888204 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127107 4.621816 4.560533 3.864022 23 C 4.749557 5.578030 6.285464 6.595030 6.128450 24 C 4.827624 5.531200 5.927175 6.117635 5.736735 25 C 6.067546 6.585340 6.785158 7.002187 6.782388 26 C 7.181478 7.699339 8.009347 8.322455 8.108990 27 C 8.371924 8.778170 8.951722 9.268433 9.156056 28 C 8.607281 8.896245 8.841072 9.080276 9.073093 29 C 7.711399 7.960736 7.756707 7.893846 7.915861 30 C 6.402111 6.756000 6.652872 6.765521 6.684016 31 C 9.965120 10.178170 10.037203 10.281047 10.346888 32 H 5.610218 6.297482 7.014734 6.626634 5.763082 33 H 5.521721 6.145543 6.050675 4.955826 3.930068 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677940 2.713043 37 H 5.576287 6.349193 7.144601 7.560274 7.137609 38 H 7.277480 7.885980 8.378687 8.743476 8.450264 39 H 9.256154 9.672124 9.917092 10.284028 10.163958 40 H 8.173675 8.321149 7.930507 7.993051 8.107851 41 H 5.810680 6.126949 5.869581 5.857335 5.793984 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897946 33 H 5.015763 6.466240 8.799934 8.613841 9.790039 34 H 2.970566 3.095087 4.331098 4.712687 6.045200 35 H 4.853014 5.237640 6.648652 6.199348 6.863562 36 H 1.085218 2.126521 4.476676 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364726 43 H 3.071435 4.103665 6.084771 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745115 11.370418 33 H 11.060651 12.184829 12.180478 11.044723 9.796936 34 H 7.015334 8.278859 8.687528 7.934724 6.606619 35 H 8.041286 8.861570 8.658100 7.583728 6.612731 36 H 6.244974 7.312055 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609161 9.727360 9.769077 8.696818 7.431329 43 H 8.483101 9.704571 9.980985 9.093748 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076728 5.522966 6.069696 0.000000 35 H 9.764722 8.052939 7.048904 4.189956 0.000000 36 H 8.628130 6.888608 4.887032 3.979839 5.095569 37 H 6.626176 9.743992 9.777934 5.031109 7.448052 38 H 4.584320 11.783612 11.265971 6.951126 8.482789 39 H 2.673876 14.058050 13.157528 9.082807 9.814581 40 H 2.675496 13.214892 11.231995 8.519252 7.681330 41 H 4.599064 10.739683 8.923924 6.167839 5.861544 42 H 11.075950 5.193386 2.573586 4.777061 6.232664 43 H 11.342323 4.808169 3.534773 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283909 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566184 6.320939 4.954723 4.299458 0.000000 41 H 4.166710 4.772107 4.293532 4.954555 2.478841 42 H 2.497737 7.499050 8.825651 10.684821 8.972527 43 H 3.210385 6.966715 8.492545 10.558851 9.547266 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909598087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568646259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000008 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2856. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1869 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001167 -0.000000209 0.000000069 2 9 -0.000000233 -0.000001782 -0.000000005 3 9 -0.000001126 0.000000809 -0.000000030 4 8 0.000000982 0.000000412 0.000000085 5 1 0.000001092 0.000000504 0.000000042 6 7 0.000000011 0.000001423 -0.000000030 7 7 0.000000791 0.000001045 0.000000027 8 7 0.000000210 0.000001339 -0.000000028 9 7 0.000000135 -0.000000037 0.000000028 10 7 -0.000000820 -0.000001119 -0.000000009 11 6 0.000000638 0.000001053 0.000000012 12 6 -0.000000196 0.000001560 -0.000000005 13 6 0.000000180 0.000001364 -0.000000020 14 6 0.000000346 0.000000646 0.000000003 15 6 -0.000000267 0.000000119 0.000000024 16 6 -0.000000014 -0.000000643 0.000000037 17 6 -0.000000478 -0.000001106 -0.000000031 18 6 -0.000001180 -0.000001006 -0.000000079 19 6 -0.000001398 -0.000000399 -0.000000085 20 6 -0.000000958 0.000000213 -0.000000079 21 6 0.000000015 0.000000450 -0.000000000 22 6 0.000000355 0.000000098 -0.000000011 23 6 0.000001068 -0.000000531 0.000000071 24 6 0.000000448 -0.000000369 0.000000022 25 6 0.000000186 -0.000000522 0.000000019 26 6 0.000000572 -0.000000763 0.000000066 27 6 0.000000359 -0.000000906 0.000000035 28 6 -0.000000347 -0.000000820 0.000000014 29 6 -0.000000768 -0.000000591 -0.000000019 30 6 -0.000000493 -0.000000400 -0.000000004 31 6 -0.000000629 -0.000000990 -0.000000079 32 1 0.000000964 0.000000880 0.000000039 33 1 -0.000000681 0.000001827 -0.000000076 34 1 0.000000536 -0.000000746 0.000000045 35 1 -0.000001520 -0.000001405 -0.000000084 36 1 -0.000000402 0.000000798 -0.000000045 37 1 0.000001508 -0.000000797 0.000000096 38 1 0.000001146 -0.000000827 0.000000078 39 1 0.000000681 -0.000001106 0.000000047 40 1 -0.000001302 -0.000000507 -0.000000066 41 1 -0.000000838 -0.000000229 -0.000000043 42 1 -0.000000320 0.000001556 -0.000000045 43 1 0.000000585 0.000001715 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 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 0.000000174 RMS 0.000000042 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 71 147 159 DE= -4.09D-12 DEPred=-2.01D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00345 0.00374 0.00650 0.01065 0.01334 Eigenvalues --- 0.01370 0.01561 0.01580 0.01758 0.01830 Eigenvalues --- 0.01906 0.01962 0.02056 0.02082 0.02106 Eigenvalues --- 0.02140 0.02164 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02247 0.02292 0.02373 0.02386 Eigenvalues --- 0.02475 0.02536 0.02637 0.02674 0.03107 Eigenvalues --- 0.03646 0.04302 0.04733 0.05473 0.05591 Eigenvalues --- 0.05883 0.06266 0.06788 0.06915 0.07504 Eigenvalues --- 0.08246 0.08649 0.09292 0.10577 0.12279 Eigenvalues --- 0.13155 0.15341 0.15857 0.15871 0.15999 Eigenvalues --- 0.16008 0.16017 0.16038 0.16082 0.16249 Eigenvalues --- 0.16809 0.17592 0.19567 0.21052 0.21280 Eigenvalues --- 0.22018 0.22607 0.22918 0.23564 0.23893 Eigenvalues --- 0.24032 0.24697 0.24832 0.24960 0.25018 Eigenvalues --- 0.25593 0.25747 0.25984 0.27198 0.28092 Eigenvalues --- 0.29463 0.30181 0.31070 0.31700 0.33145 Eigenvalues --- 0.33413 0.33875 0.34375 0.34973 0.35021 Eigenvalues --- 0.35208 0.35322 0.35396 0.35417 0.35452 Eigenvalues --- 0.35483 0.35624 0.35668 0.35865 0.36022 Eigenvalues --- 0.36082 0.36656 0.37541 0.40845 0.42518 Eigenvalues --- 0.42584 0.44006 0.44659 0.45895 0.46626 Eigenvalues --- 0.47254 0.47710 0.48378 0.49529 0.50478 Eigenvalues --- 0.51009 0.51969 0.52793 0.52971 0.54525 Eigenvalues --- 0.54861 0.56669 0.58295 0.58972 0.61467 Eigenvalues --- 0.64279 0.69023 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.60674195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44926657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.009442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678134 5.265799 7.283553 2 9 0 -1.111008 8.029985 3.892716 3 9 0 3.897588 9.709776 3.962315 4 8 0 3.114815 5.645537 4.846770 5 1 0 3.305230 5.419891 3.914592 6 7 0 5.271706 7.433085 0.934592 7 7 0 4.407537 6.016290 2.458086 8 7 0 4.979580 7.079156 3.073191 9 7 0 2.051269 7.512397 8.467071 10 7 0 -0.486724 9.388443 15.400615 11 6 0 4.606386 6.279133 1.178551 12 6 0 5.483543 7.910209 2.148510 13 6 0 4.950062 7.183759 4.521728 14 6 0 3.545539 6.938751 5.042114 15 6 0 2.435108 8.036279 4.933701 16 6 0 1.072687 7.564826 4.587303 17 6 0 0.123246 8.443628 4.216049 18 6 0 0.363695 9.863852 4.398295 19 6 0 1.651376 10.255465 4.347509 20 6 0 2.672402 9.404200 4.442833 21 6 0 3.087059 7.561468 6.294307 22 6 0 2.307734 6.889526 7.353865 23 6 0 1.028102 5.482516 8.855831 24 6 0 1.325774 6.727935 9.335110 25 6 0 0.937902 7.282069 10.646781 26 6 0 0.400855 6.469994 11.652989 27 6 0 0.030719 7.006951 12.875404 28 6 0 0.199865 8.375810 13.111758 29 6 0 0.742321 9.196078 12.116983 30 6 0 1.107099 8.648736 10.896928 31 6 0 -0.179885 8.936364 14.377821 32 1 0 4.258763 5.613533 0.402118 33 1 0 5.981534 8.834244 2.400737 34 1 0 0.846884 6.508613 4.651935 35 1 0 -0.458182 10.489134 4.741288 36 1 0 3.722768 8.338685 6.706018 37 1 0 0.461452 4.693833 9.328483 38 1 0 0.278795 5.404577 11.491287 39 1 0 -0.383032 6.371464 13.650063 40 1 0 0.873997 10.256031 12.302710 41 1 0 1.528079 9.277147 10.121284 42 1 0 5.324954 8.165707 4.797674 43 1 0 5.599269 6.415121 4.949533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188238 0.000000 3 F 5.975411 5.283235 0.000000 4 O 2.854149 4.945037 4.232379 0.000000 5 H 3.744474 5.129935 4.330852 0.977819 0.000000 6 N 7.610532 7.060158 4.029718 4.811719 4.098827 7 N 5.594462 6.047104 4.020522 2.741240 1.921505 8 N 5.649333 6.218598 2.980170 2.945877 2.502911 9 N 2.566544 5.585035 5.341366 4.209855 5.164887 10 N 9.357857 11.604606 12.253985 11.762826 12.730162 11 C 6.846353 6.566640 4.474489 4.010244 3.149162 12 C 6.916842 6.822368 3.007255 4.245022 3.750437 13 C 4.691670 6.152099 2.793100 2.416591 2.487030 14 C 3.363037 4.918875 2.994743 1.376983 1.906826 15 C 3.710845 3.695758 2.425496 2.487007 2.939589 16 C 3.594698 2.338236 3.601595 2.814477 3.168207 17 C 4.682505 1.341278 3.989132 4.144466 4.399873 18 C 5.585208 2.406953 3.564017 5.056082 5.351204 19 C 5.789459 3.576361 2.343421 4.862340 5.128881 20 C 5.117091 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859106 3.272671 2.401442 3.208893 22 C 1.742937 4.996798 4.688716 2.912801 3.870842 23 C 1.715099 5.974772 7.074615 4.522556 5.441054 24 C 2.543793 6.103515 6.661271 4.951510 5.917029 25 C 3.990563 7.097521 7.702960 6.407599 7.375250 26 C 4.708874 8.058607 9.048193 7.373597 8.331920 27 C 6.083945 9.112564 10.084697 8.707701 9.671470 28 C 6.769447 9.318192 9.958159 9.179398 10.147344 29 C 6.299593 8.510767 8.758893 8.431551 9.386549 30 C 4.982652 7.373048 7.549934 7.046598 8.000640 31 C 8.200849 10.565318 11.211901 10.607805 11.575438 32 H 7.357629 6.845287 5.439178 4.589615 3.644749 33 H 7.422597 7.292255 2.747347 4.936497 4.594798 34 H 3.026711 2.593130 4.475468 2.434414 2.787913 35 H 6.189522 2.682102 4.492988 6.019790 6.367412 36 H 3.735867 5.601370 3.072191 3.328581 4.060265 37 H 2.447283 6.568874 8.109407 5.294509 6.158282 38 H 4.436489 8.158591 9.397650 7.228463 8.158789 39 H 6.782577 9.924035 11.104976 9.500520 10.454098 40 H 7.123270 8.923201 8.888346 9.048147 9.982968 41 H 4.915907 6.878608 6.613217 6.597486 7.520619 42 H 5.280942 6.500690 2.262598 3.352369 3.521167 43 H 4.705730 6.982296 3.837325 2.602946 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625574 6.152775 0.000000 10 N 15.692315 14.241989 13.681326 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201595 14.609844 13 C 3.610147 2.432270 1.452609 4.906805 12.359994 14 C 4.482829 2.875965 2.439845 3.780508 11.382385 15 C 4.939940 3.754931 3.294225 3.592560 10.950878 16 C 5.566994 4.248853 4.218083 4.001621 11.076328 17 C 6.188360 5.228532 5.172223 4.759795 11.240963 18 C 6.480312 5.909383 5.551291 4.993213 11.045373 19 C 5.720194 5.397865 4.773863 4.965393 11.291340 20 C 4.790556 4.292767 3.550326 4.489901 11.404092 21 C 5.789276 4.341409 3.766942 2.407524 9.951613 22 C 7.091378 5.398181 5.049642 1.301142 8.877149 23 C 9.195592 7.255111 7.183479 2.306171 7.770789 24 C 9.307863 7.569489 7.258463 1.376669 6.866863 25 C 10.636319 8.983056 8.586944 2.458409 5.391225 26 C 11.812568 10.040199 9.744164 3.736381 4.832167 27 C 13.047319 11.342771 10.980885 4.875603 3.509407 28 C 13.224812 11.694980 11.193740 5.074080 2.595322 29 C 12.193003 10.809216 10.209108 4.227290 3.511381 30 C 10.865997 9.435927 8.869642 2.843753 4.834318 31 C 14.584242 13.101579 12.564393 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177901 33 H 2.148646 3.228254 2.129892 7.348107 14.530738 34 H 5.852550 4.211129 4.460620 4.124729 11.207411 35 H 7.527416 6.992466 6.631724 5.388856 10.716044 36 H 6.043896 4.889514 4.045173 2.564755 9.716884 37 H 10.054822 8.032610 8.076628 3.348709 7.733640 38 H 11.852756 9.950850 9.786007 4.090288 5.633831 39 H 13.956586 12.179329 11.879758 5.838746 3.489605 40 H 12.511713 11.286183 10.589257 4.860619 3.493034 41 H 10.090125 8.811871 8.149825 2.474771 5.651827 42 H 3.932299 3.306860 2.067297 4.960675 12.152902 43 H 4.154912 2.790447 2.084614 5.115212 12.454118 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680082 4.131119 2.687286 1.565049 0.000000 16 C 5.075394 5.051995 3.896608 2.591104 1.482717 17 C 5.831807 5.769925 4.997886 3.828723 2.454723 18 C 6.420077 5.923774 5.313463 4.369765 2.813793 19 C 5.880952 5.002133 4.510771 3.882128 2.425416 20 C 4.915473 3.924085 3.181873 2.683271 1.472571 21 C 5.488506 4.801291 2.599131 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681130 23 C 8.507605 8.410279 6.087729 4.796097 4.887175 24 C 8.803027 8.386419 6.042507 4.837522 4.723853 25 C 10.203482 9.658055 7.322798 6.191117 5.953969 26 C 11.288790 10.873962 8.488794 7.335696 7.193071 27 C 12.581050 12.067121 9.696139 8.585980 8.361295 28 C 12.892436 12.178950 9.888072 8.853125 8.484822 29 C 11.961975 11.113194 8.913047 7.937715 7.470622 30 C 10.597494 9.809868 7.586679 6.568781 6.139934 31 C 14.289507 13.516045 11.248580 10.248155 9.840719 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878652 4.062492 4.430553 34 H 5.123564 5.452542 4.160391 2.760434 2.221624 35 H 7.487794 6.976923 6.342146 5.359618 3.797980 36 H 5.964514 4.904569 2.758845 2.181697 2.211475 37 H 9.279819 9.333728 7.032229 5.737962 5.863563 38 H 11.218084 10.984310 8.576770 7.390341 7.387657 39 H 13.432849 13.002698 10.603217 9.479044 9.310665 40 H 12.389244 11.395550 9.305742 8.417704 7.852812 41 H 9.921519 9.004407 6.888198 5.944427 5.410496 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038879 3.620611 2.644911 22 C 3.104067 4.127118 4.621827 4.560540 3.864023 23 C 4.749561 5.578039 6.285472 6.595034 6.128448 24 C 4.827640 5.531226 5.927201 6.117651 5.736739 25 C 6.067569 6.585378 6.785197 7.002211 6.782397 26 C 7.181499 7.699375 8.009384 8.322478 8.108998 27 C 8.371950 8.778214 8.951767 9.268461 9.156066 28 C 8.607313 8.896297 8.841127 9.080311 9.073107 29 C 7.711433 7.960791 7.756765 7.893884 7.915876 30 C 6.402141 6.756048 6.652923 6.765553 6.684029 31 C 9.965154 10.178227 10.037263 10.281085 10.346903 32 H 5.610205 6.297460 7.014713 6.626621 5.763078 33 H 5.521709 6.145525 6.050657 4.955811 3.930059 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351446 3.677944 2.713041 37 H 5.576288 6.349199 7.144606 7.560275 7.137607 38 H 7.277495 7.886008 8.378715 8.743492 8.450269 39 H 9.256179 9.672166 9.917136 10.284055 10.163968 40 H 8.173711 8.321209 7.930572 7.993093 8.107869 41 H 5.810711 6.126998 5.869635 5.857370 5.793999 42 H 4.299661 5.241497 5.259020 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315475 7.332220 9.050944 9.467980 10.897947 33 H 5.015759 6.466236 8.799933 8.613836 9.790032 34 H 2.970568 3.095093 4.331103 4.712703 6.045222 35 H 4.853023 5.237655 6.648664 6.199381 6.863613 36 H 1.085218 2.126520 4.476676 3.905409 4.939791 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288650 4.841480 2.741015 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216828 7.364719 43 H 3.071438 4.103666 6.084775 6.131386 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624968 12.745118 11.370421 33 H 11.060643 12.184821 12.180469 11.044714 9.796928 34 H 7.015354 8.278884 8.687558 7.934755 6.606647 35 H 8.041334 8.861630 8.658171 7.583804 6.612797 36 H 6.244969 7.312050 7.310659 6.236724 4.949908 37 H 2.926047 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609154 9.727351 9.769066 8.696808 7.431320 43 H 8.483091 9.704558 9.980971 9.093734 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469376 4.163579 0.000000 34 H 10.076760 5.522955 6.069686 0.000000 35 H 9.764800 8.052916 7.048886 4.189956 0.000000 36 H 8.628122 6.888606 4.887028 3.979840 5.095581 37 H 6.626176 9.743993 9.777933 5.031112 7.448060 38 H 4.584320 11.783610 11.265964 6.951141 8.482827 39 H 2.673876 14.058050 13.157520 9.082831 9.814639 40 H 2.675495 13.214897 11.231985 8.519286 7.681415 41 H 4.599064 10.739687 8.923916 6.167867 5.861613 42 H 11.075937 5.193386 2.573587 4.777061 6.232669 43 H 11.342306 4.808167 3.534776 4.762611 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283910 0.000000 39 H 8.303452 4.712076 2.456257 0.000000 40 H 6.566177 6.320939 4.954723 4.299458 0.000000 41 H 4.166703 4.772106 4.293532 4.954556 2.478842 42 H 2.497738 7.499052 8.825645 10.684811 8.972515 43 H 3.210388 6.966721 8.492537 10.558838 9.547251 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904849553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563897812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000016 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001296 -0.000000315 0.000000147 2 9 -0.000000215 -0.000001732 0.000000087 3 9 -0.000001179 0.000000777 -0.000000115 4 8 0.000000996 0.000000336 0.000000163 5 1 0.000001062 0.000000569 0.000000025 6 7 -0.000000060 0.000001438 -0.000000040 7 7 0.000000785 0.000001100 -0.000000004 8 7 0.000000166 0.000001313 -0.000000040 9 7 -0.000000030 0.000000026 0.000000002 10 7 -0.000000923 -0.000001108 -0.000000130 11 6 0.000000636 0.000001039 -0.000000020 12 6 -0.000000092 0.000001514 0.000000020 13 6 0.000000220 0.000001343 0.000000018 14 6 0.000000398 0.000000613 -0.000000090 15 6 -0.000000170 0.000000092 0.000000083 16 6 0.000000019 -0.000000667 -0.000000057 17 6 -0.000000602 -0.000001112 -0.000000055 18 6 -0.000001133 -0.000000886 0.000000036 19 6 -0.000001376 -0.000000545 -0.000000031 20 6 -0.000000990 0.000000388 -0.000000206 21 6 -0.000000028 0.000000466 -0.000000068 22 6 0.000000300 0.000000108 -0.000000004 23 6 0.000001119 -0.000000547 0.000000112 24 6 0.000000447 -0.000000383 0.000000008 25 6 0.000000238 -0.000000536 0.000000026 26 6 0.000000571 -0.000000769 0.000000067 27 6 0.000000362 -0.000001159 -0.000000043 28 6 -0.000000363 -0.000000829 -0.000000127 29 6 -0.000000758 -0.000000476 -0.000000209 30 6 -0.000000419 -0.000000396 0.000000021 31 6 -0.000000626 -0.000000877 0.000000295 32 1 0.000000951 0.000000897 0.000000048 33 1 -0.000000661 0.000001805 -0.000000085 34 1 0.000000525 -0.000000745 0.000000033 35 1 -0.000001507 -0.000001429 -0.000000011 36 1 -0.000000393 0.000000799 -0.000000037 37 1 0.000001571 -0.000000798 0.000000073 38 1 0.000001163 -0.000000792 0.000000128 39 1 0.000000673 -0.000001115 0.000000080 40 1 -0.000001353 -0.000000470 -0.000000066 41 1 -0.000000872 -0.000000231 -0.000000014 42 1 -0.000000318 0.000001553 -0.000000044 43 1 0.000000571 0.000001740 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000085 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 69 71 160 DE= 0.00D+00 DEPred=-1.01D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00353 0.00657 0.01060 0.01334 Eigenvalues --- 0.01384 0.01567 0.01580 0.01757 0.01830 Eigenvalues --- 0.01907 0.01963 0.02055 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02253 0.02289 0.02364 0.02387 Eigenvalues --- 0.02485 0.02536 0.02639 0.02681 0.03089 Eigenvalues --- 0.03623 0.04282 0.04911 0.05469 0.05619 Eigenvalues --- 0.05876 0.06264 0.06840 0.06916 0.07559 Eigenvalues --- 0.08285 0.08590 0.09288 0.10625 0.12313 Eigenvalues --- 0.13147 0.15355 0.15862 0.15874 0.15999 Eigenvalues --- 0.16008 0.16016 0.16039 0.16081 0.16266 Eigenvalues --- 0.16812 0.17594 0.19716 0.21018 0.21227 Eigenvalues --- 0.22018 0.22645 0.22918 0.23549 0.23891 Eigenvalues --- 0.24029 0.24679 0.24834 0.24959 0.25014 Eigenvalues --- 0.25575 0.25703 0.25982 0.27188 0.28164 Eigenvalues --- 0.29612 0.30189 0.31085 0.31693 0.33149 Eigenvalues --- 0.33418 0.33887 0.34373 0.34976 0.35023 Eigenvalues --- 0.35211 0.35328 0.35396 0.35417 0.35453 Eigenvalues --- 0.35484 0.35630 0.35675 0.35827 0.36024 Eigenvalues --- 0.36081 0.36655 0.37490 0.40759 0.42472 Eigenvalues --- 0.42577 0.44142 0.44650 0.45896 0.46627 Eigenvalues --- 0.47250 0.47711 0.48383 0.49512 0.50496 Eigenvalues --- 0.50934 0.52065 0.52833 0.52967 0.54562 Eigenvalues --- 0.55117 0.56659 0.58318 0.59118 0.61462 Eigenvalues --- 0.64275 0.69399 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.68675709D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99272533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000053 0.000004 NO Predicted change in Energy=-5.424730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678225 5.265764 7.283577 2 9 0 -1.111029 8.030026 3.892860 3 9 0 3.897581 9.709764 3.962271 4 8 0 3.114819 5.645532 4.846754 5 1 0 3.305217 5.419893 3.914572 6 7 0 5.271691 7.433076 0.934560 7 7 0 4.407510 6.016292 2.458058 8 7 0 4.979570 7.079151 3.073160 9 7 0 2.051290 7.512389 8.467065 10 7 0 -0.486835 9.388479 15.400550 11 6 0 4.606357 6.279132 1.178522 12 6 0 5.483539 7.910197 2.148477 13 6 0 4.950067 7.183752 4.521698 14 6 0 3.545550 6.938743 5.042101 15 6 0 2.435125 8.036278 4.933718 16 6 0 1.072689 7.564839 4.587359 17 6 0 0.123241 8.443653 4.216151 18 6 0 0.363709 9.863874 4.398407 19 6 0 1.651391 10.255472 4.347573 20 6 0 2.672415 9.404199 4.442848 21 6 0 3.087097 7.561454 6.294308 22 6 0 2.307779 6.889509 7.353870 23 6 0 1.028178 5.482484 8.855848 24 6 0 1.325810 6.727919 9.335111 25 6 0 0.937910 7.282064 10.646769 26 6 0 0.400846 6.469996 11.652975 27 6 0 0.030682 7.006963 12.875377 28 6 0 0.199814 8.375826 13.111719 29 6 0 0.742285 9.196088 12.116946 30 6 0 1.107093 8.648734 10.896906 31 6 0 -0.179969 8.936392 14.377768 32 1 0 4.258723 5.613536 0.402092 33 1 0 5.981543 8.834225 2.400702 34 1 0 0.846880 6.508627 4.651987 35 1 0 -0.458149 10.489159 4.741441 36 1 0 3.722820 8.338662 6.706015 37 1 0 0.461549 4.693792 9.328508 38 1 0 0.278793 5.404577 11.491281 39 1 0 -0.383081 6.371482 13.650033 40 1 0 0.873950 10.256044 12.302665 41 1 0 1.528083 9.277141 10.121263 42 1 0 5.324960 8.165700 4.797641 43 1 0 5.599279 6.415115 4.949495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188261 0.000000 3 F 5.975430 5.283229 0.000000 4 O 2.854143 4.945050 4.232376 0.000000 5 H 3.744470 5.129961 4.330839 0.977818 0.000000 6 N 7.610537 7.060241 4.029705 4.811723 4.098829 7 N 5.594455 6.047153 4.020501 2.741237 1.921503 8 N 5.649324 6.218638 2.980159 2.945877 2.502912 9 N 2.566544 5.584940 5.341387 4.209857 5.164888 10 N 9.357858 11.604393 12.254001 11.762830 12.730162 11 C 6.846355 6.566716 4.474468 4.010245 3.149163 12 C 6.916842 6.822431 3.007251 4.245025 3.750439 13 C 4.691653 6.152114 2.793103 2.416592 2.487033 14 C 3.363031 4.918880 2.994749 1.376983 1.906826 15 C 3.710861 3.695759 2.425498 2.487009 2.939590 16 C 3.594721 2.338237 3.601590 2.814484 3.168220 17 C 4.682527 1.341278 3.989127 4.144476 4.399892 18 C 5.585229 2.406954 3.564017 5.056088 5.351218 19 C 5.789476 3.576358 2.343421 4.862340 5.128884 20 C 5.117109 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859092 3.272693 2.401444 3.208894 22 C 1.742937 4.996761 4.688736 2.912803 3.870843 23 C 1.715099 5.974732 7.074635 4.522553 5.441051 24 C 2.543793 6.103422 6.661292 4.951511 5.917028 25 C 3.990563 7.097386 7.702980 6.407601 7.375250 26 C 4.708875 8.058464 9.048214 7.373603 8.331924 27 C 6.083945 9.112396 10.084715 8.707708 9.671473 28 C 6.769448 9.318007 9.958176 9.179401 10.147344 29 C 6.299594 8.510586 8.758909 8.431551 9.386544 30 C 4.982652 7.372891 7.549951 7.046596 8.000635 31 C 8.200850 10.565116 11.211918 10.607809 11.575438 32 H 7.357633 6.845372 5.439153 4.589615 3.644748 33 H 7.422597 7.292315 2.747356 4.936501 4.594800 34 H 3.026733 2.593132 4.475462 2.434423 2.787929 35 H 6.189540 2.682103 4.492988 6.019793 6.367425 36 H 3.735860 5.601356 3.072230 3.328583 4.060266 37 H 2.447283 6.568845 8.109426 5.294504 6.158277 38 H 4.436491 8.158468 9.397673 7.228474 8.158799 39 H 6.782577 9.923865 11.104996 9.500528 10.454103 40 H 7.123271 8.923010 8.888359 9.048144 9.982961 41 H 4.915908 6.878460 6.613234 6.597481 7.520610 42 H 5.280927 6.500692 2.262607 3.352369 3.521169 43 H 4.705701 6.982310 3.837330 2.602951 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625575 6.152782 0.000000 10 N 15.692326 14.241993 13.681342 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821263 15.423188 12 C 1.321408 2.200126 1.341515 7.201607 14.609864 13 C 3.610147 2.432271 1.452609 4.906815 12.360022 14 C 4.482837 2.875964 2.439847 3.780511 11.382390 15 C 4.939962 3.754936 3.294232 3.592538 10.950838 16 C 5.567039 4.248877 4.218105 4.001566 11.076231 17 C 6.188429 5.228569 5.172255 4.759716 11.240803 18 C 6.480378 5.909414 5.551318 4.993134 11.045206 19 C 5.720241 5.397880 4.773878 4.965343 11.291235 20 C 4.790579 4.292769 3.550332 4.489885 11.404049 21 C 5.789286 4.341409 3.766943 2.407525 9.951615 22 C 7.091387 5.398180 5.049644 1.301142 8.877149 23 C 9.195598 7.255105 7.183476 2.306171 7.770790 24 C 9.307872 7.569488 7.258467 1.376669 6.866863 25 C 10.636328 8.983056 8.586952 2.458409 5.391225 26 C 11.812581 10.040204 9.744178 3.736384 4.832167 27 C 13.047331 11.342777 10.980899 4.875605 3.509407 28 C 13.224822 11.694982 11.193753 5.074081 2.595323 29 C 12.193010 10.809214 10.209117 4.227288 3.511382 30 C 10.866004 9.435924 8.869649 2.843750 4.834319 31 C 14.584252 13.101582 12.564408 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177894 33 H 2.148647 3.228253 2.129892 7.348123 14.530766 34 H 5.852591 4.211153 4.460641 4.124677 11.207316 35 H 7.527487 6.992497 6.631749 5.388758 10.715826 36 H 6.043905 4.889514 4.045173 2.564768 9.716905 37 H 10.054825 8.032602 8.076622 3.348709 7.733642 38 H 11.852772 9.950860 9.786024 4.090293 5.633830 39 H 13.956601 12.179336 11.879776 5.838749 3.489605 40 H 12.511718 11.286178 10.589264 4.860616 3.493035 41 H 10.090128 8.811864 8.149827 2.474765 5.651828 42 H 3.932298 3.306859 2.067297 4.960686 12.152935 43 H 4.154908 2.790454 2.084614 5.115227 12.454165 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060498 3.615603 1.517734 0.000000 15 C 4.680097 4.131137 2.687284 1.565048 0.000000 16 C 5.075433 5.052031 3.896614 2.591106 1.482718 17 C 5.831867 5.769979 4.997896 3.828727 2.454723 18 C 6.420132 5.923825 5.313467 4.369765 2.813793 19 C 5.880985 5.002169 4.510770 3.882126 2.425412 20 C 4.915486 3.924105 3.181871 2.683271 1.472572 21 C 5.488512 4.801299 2.599127 1.471724 1.581686 22 C 6.617472 6.182505 3.884516 2.622742 2.681124 23 C 8.507605 8.410283 6.087724 4.796094 4.887174 24 C 8.803030 8.386429 6.042513 4.837522 4.723837 25 C 10.203484 9.658068 7.322812 6.191120 5.953944 26 C 11.288796 10.873979 8.488814 7.335703 7.193048 27 C 12.581055 12.067140 9.696162 8.585986 8.361266 28 C 12.892437 12.178967 9.888094 8.853129 8.484787 29 C 11.961973 11.113208 8.913065 7.937716 7.470584 30 C 10.597493 9.809879 7.586692 6.568781 6.139900 31 C 14.289508 13.516063 11.248606 10.248160 9.840681 32 H 1.080144 3.134436 4.462588 4.877958 5.452598 33 H 3.148549 1.079562 2.878651 4.062500 4.430572 34 H 5.123602 5.452575 4.160398 2.760436 2.221624 35 H 7.487853 6.976974 6.342145 5.359614 3.797977 36 H 5.964519 4.904577 2.758840 2.181699 2.211477 37 H 9.279817 9.333729 7.032220 5.737957 5.863565 38 H 11.218095 10.984330 8.576792 7.390351 7.387642 39 H 13.432856 13.002718 10.603243 9.479052 9.310638 40 H 12.389239 11.395562 9.305759 8.417703 7.852770 41 H 9.921514 9.004415 6.888206 5.944423 5.410461 42 H 4.144098 2.666177 1.086697 2.175198 2.895931 43 H 3.901874 3.177163 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332754 0.000000 21 C 2.640365 3.725782 4.038864 3.620602 2.644915 22 C 3.104046 4.127087 4.621798 4.560523 3.864023 23 C 4.749546 5.578012 6.285450 6.595025 6.128453 24 C 4.827593 5.531153 5.927132 6.117611 5.736729 25 C 6.067503 6.585273 6.785093 7.002148 6.782375 26 C 7.181433 7.699268 8.009278 8.322414 8.108977 27 C 8.371872 8.778088 8.951640 9.268384 9.156038 28 C 8.607225 8.896156 8.840982 9.080220 9.073072 29 C 7.711344 7.960649 7.756617 7.893790 7.915838 30 C 6.402062 6.755924 6.652795 6.765473 6.683998 31 C 9.965060 10.178074 10.037104 10.280985 10.346863 32 H 5.610246 6.297525 7.014773 6.626656 5.763090 33 H 5.521744 6.145577 6.050708 4.955852 3.930084 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378061 4.351431 3.677938 2.713051 37 H 5.576281 6.349181 7.144594 7.560273 7.137615 38 H 7.277441 7.885918 8.378628 8.743442 8.450255 39 H 9.256103 9.672041 9.917010 10.283979 10.163941 40 H 8.173617 8.321059 7.930412 7.992990 8.107826 41 H 5.810633 6.126878 5.869507 5.857289 5.793966 42 H 4.299659 5.241496 5.259011 4.250273 2.948857 43 H 4.684339 5.885555 6.293555 5.540440 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127036 4.133960 3.767929 2.485271 1.399635 31 C 8.826466 7.727469 6.624251 5.707286 4.231643 32 H 6.315481 7.332224 9.050944 9.467981 10.897945 33 H 5.015769 6.466246 8.799938 8.613850 9.790050 34 H 2.970561 3.095071 4.331084 4.712654 6.045156 35 H 4.853001 5.237616 6.648632 6.199293 6.863479 36 H 1.085218 2.126522 4.476676 3.905418 4.939804 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288658 4.841486 2.741014 2.737983 2.161618 39 H 8.219785 6.866641 5.076040 4.654666 3.404963 40 H 6.946883 6.154672 5.889923 4.632301 3.404502 41 H 4.474337 3.737268 4.031203 2.675347 2.145878 42 H 2.759195 4.155280 6.490842 6.216836 7.364736 43 H 3.071429 4.103662 6.084765 6.131396 7.412078 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924727 13.243897 13.624963 12.745110 11.370414 33 H 11.060665 12.184845 12.180493 11.044735 9.796946 34 H 7.015288 8.278808 8.687473 7.934671 6.606571 35 H 8.041196 8.861464 8.657981 7.583611 6.612631 36 H 6.244984 7.312067 7.310676 6.236741 4.949922 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609176 9.727377 9.769093 8.696830 7.431336 43 H 8.483122 9.704595 9.981008 9.093765 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469402 4.163579 0.000000 34 H 10.076670 5.522995 6.069717 0.000000 35 H 9.764593 8.052983 7.048936 4.189957 0.000000 36 H 8.628142 6.888611 4.887038 3.979835 5.095556 37 H 6.626178 9.743991 9.777936 5.031099 7.448041 38 H 4.584320 11.783617 11.265988 6.951086 8.482712 39 H 2.673877 14.058051 13.157546 9.082756 9.814475 40 H 2.675496 13.214885 11.232006 8.519198 7.681206 41 H 4.599064 10.739678 8.923931 6.167794 5.861450 42 H 11.075968 5.193386 2.573586 4.777061 6.232654 43 H 11.342349 4.808170 3.534766 4.762621 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585510 2.283901 0.000000 39 H 8.303469 4.712073 2.456256 0.000000 40 H 6.566193 6.320944 4.954723 4.299459 0.000000 41 H 4.166717 4.772111 4.293533 4.954555 2.478841 42 H 2.497732 7.499045 8.825669 10.684840 8.972537 43 H 3.210373 6.966705 8.492569 10.558878 9.547281 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177257 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241883 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917046415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576094490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000053 -0.000032 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1912 71. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001184 -0.000000120 -0.000000030 2 9 -0.000000388 -0.000001856 -0.000000071 3 9 -0.000001113 0.000000834 -0.000000004 4 8 0.000000799 0.000000390 0.000000291 5 1 0.000001178 0.000000515 -0.000000068 6 7 -0.000000202 0.000001400 -0.000000020 7 7 0.000000974 0.000001005 0.000000012 8 7 0.000000056 0.000001335 -0.000000106 9 7 0.000000152 -0.000000113 0.000000090 10 7 -0.000000806 -0.000001119 -0.000000098 11 6 0.000000608 0.000001040 -0.000000064 12 6 0.000000043 0.000001520 0.000000233 13 6 0.000000071 0.000001322 -0.000000009 14 6 0.000000581 0.000001166 -0.000000149 15 6 -0.000000685 -0.000000466 -0.000000266 16 6 0.000000052 -0.000000615 0.000000050 17 6 -0.000000211 -0.000000845 0.000000101 18 6 -0.000001415 -0.000001459 -0.000000123 19 6 -0.000001489 0.000000039 -0.000000125 20 6 -0.000000580 0.000000123 0.000000072 21 6 -0.000000170 0.000000309 0.000000338 22 6 0.000000444 0.000000005 -0.000000018 23 6 0.000001039 -0.000000475 0.000000092 24 6 0.000000538 -0.000000248 -0.000000006 25 6 0.000000127 -0.000000489 0.000000071 26 6 0.000000711 -0.000000706 0.000000039 27 6 0.000000347 -0.000000723 0.000000035 28 6 -0.000000334 -0.000000834 -0.000000078 29 6 -0.000000819 -0.000000700 0.000000099 30 6 -0.000000611 -0.000000482 -0.000000093 31 6 -0.000000627 -0.000001016 0.000000025 32 1 0.000000949 0.000000887 -0.000000025 33 1 -0.000000689 0.000001864 -0.000000141 34 1 0.000000562 -0.000000697 0.000000047 35 1 -0.000001463 -0.000001352 -0.000000073 36 1 -0.000000357 0.000000894 -0.000000092 37 1 0.000001444 -0.000000851 0.000000128 38 1 0.000001184 -0.000000910 0.000000039 39 1 0.000000678 -0.000001116 0.000000083 40 1 -0.000001309 -0.000000487 -0.000000059 41 1 -0.000000792 -0.000000213 -0.000000070 42 1 -0.000000273 0.000001590 -0.000000053 43 1 0.000000614 0.000001653 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 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 0.000000306 RMS 0.000000073 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 71 147 161 DE= 6.32D-11 DEPred=-5.42D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00322 0.00355 0.00647 0.01061 0.01337 Eigenvalues --- 0.01374 0.01551 0.01580 0.01751 0.01830 Eigenvalues --- 0.01907 0.01961 0.02054 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02253 0.02288 0.02368 0.02387 Eigenvalues --- 0.02479 0.02535 0.02638 0.02675 0.03089 Eigenvalues --- 0.03629 0.04244 0.04836 0.05485 0.05617 Eigenvalues --- 0.05876 0.06265 0.06809 0.06920 0.07520 Eigenvalues --- 0.08269 0.08627 0.09301 0.10589 0.12270 Eigenvalues --- 0.13124 0.15391 0.15859 0.15872 0.15999 Eigenvalues --- 0.16008 0.16019 0.16050 0.16083 0.16256 Eigenvalues --- 0.16823 0.17593 0.19683 0.21009 0.21227 Eigenvalues --- 0.22018 0.22633 0.22916 0.23564 0.23895 Eigenvalues --- 0.24020 0.24698 0.24840 0.24956 0.25018 Eigenvalues --- 0.25591 0.25714 0.25982 0.27253 0.28127 Eigenvalues --- 0.29467 0.30216 0.31080 0.31690 0.33150 Eigenvalues --- 0.33441 0.33895 0.34382 0.34974 0.35024 Eigenvalues --- 0.35210 0.35332 0.35396 0.35420 0.35455 Eigenvalues --- 0.35526 0.35630 0.35673 0.35840 0.36025 Eigenvalues --- 0.36090 0.36660 0.37502 0.40833 0.42499 Eigenvalues --- 0.42581 0.44009 0.44639 0.45896 0.46630 Eigenvalues --- 0.47274 0.47715 0.48379 0.49516 0.50494 Eigenvalues --- 0.50986 0.52038 0.52806 0.52996 0.54586 Eigenvalues --- 0.54924 0.56660 0.58310 0.58959 0.61459 Eigenvalues --- 0.64275 0.69218 1.28494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.76924950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.22334105D-03 Quartic linear search produced a step of -0.80685. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 -0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78886 -0.00000 -0.00000 0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 -0.00000 0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 -0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 -0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 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-3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.699364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265794 7.283557 2 9 0 -1.111010 8.029999 3.892746 3 9 0 3.897593 9.709773 3.962311 4 8 0 3.114816 5.645535 4.846770 5 1 0 3.305223 5.419892 3.914590 6 7 0 5.271696 7.433085 0.934584 7 7 0 4.407525 6.016291 2.458078 8 7 0 4.979577 7.079153 3.073183 9 7 0 2.051281 7.512394 8.467073 10 7 0 -0.486764 9.388453 15.400595 11 6 0 4.606370 6.279136 1.178543 12 6 0 5.483541 7.910205 2.148503 13 6 0 4.950065 7.183753 4.521721 14 6 0 3.545543 6.938748 5.042112 15 6 0 2.435114 8.036278 4.933705 16 6 0 1.072689 7.564831 4.587314 17 6 0 0.123248 8.443636 4.216069 18 6 0 0.363703 9.863859 4.398319 19 6 0 1.651385 10.255467 4.347523 20 6 0 2.672409 9.404199 4.442837 21 6 0 3.087068 7.561465 6.294308 22 6 0 2.307746 6.889522 7.353867 23 6 0 1.028118 5.482510 8.855834 24 6 0 1.325787 6.727930 9.335112 25 6 0 0.937909 7.282067 10.646781 26 6 0 0.400866 6.469991 11.652991 27 6 0 0.030720 7.006951 12.875402 28 6 0 0.199850 8.375813 13.111748 29 6 0 0.742303 9.196082 12.116971 30 6 0 1.107092 8.648736 10.896922 31 6 0 -0.179913 8.936371 14.377807 32 1 0 4.258741 5.613540 0.402111 33 1 0 5.981539 8.834236 2.400729 34 1 0 0.846883 6.508618 4.651945 35 1 0 -0.458169 10.489143 4.741322 36 1 0 3.722778 8.338683 6.706016 37 1 0 0.461470 4.693827 9.328487 38 1 0 0.278817 5.404572 11.491294 39 1 0 -0.383028 6.371464 13.650062 40 1 0 0.873966 10.256037 12.302693 41 1 0 1.528068 9.277148 10.121276 42 1 0 5.324962 8.165698 4.797668 43 1 0 5.599270 6.415112 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188241 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854145 4.945042 4.232379 0.000000 5 H 3.744469 5.129937 4.330850 0.977819 0.000000 6 N 7.610531 7.060168 4.029714 4.811721 4.098829 7 N 5.594460 6.047108 4.020516 2.741241 1.921507 8 N 5.649330 6.218604 2.980167 2.945878 2.502913 9 N 2.566544 5.585022 5.341369 4.209853 5.164885 10 N 9.357857 11.604554 12.253986 11.762825 12.730160 11 C 6.846352 6.566647 4.474483 4.010246 3.149165 12 C 6.916841 6.822378 3.007254 4.245024 3.750439 13 C 4.691667 6.152103 2.793100 2.416590 2.487031 14 C 3.363035 4.918878 2.994743 1.376983 1.906826 15 C 3.710847 3.695758 2.425497 2.487007 2.939586 16 C 3.594701 2.338236 3.601595 2.814480 3.168206 17 C 4.682508 1.341278 3.989132 4.144470 4.399873 18 C 5.585209 2.406953 3.564018 5.056084 5.351204 19 C 5.789460 3.576360 2.343421 4.862340 5.128879 20 C 5.117093 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859103 3.272672 2.401442 3.208892 22 C 1.742937 4.996793 4.688718 2.912799 3.870840 23 C 1.715099 5.974765 7.074617 4.522553 5.441050 24 C 2.543793 6.103501 6.661274 4.951507 5.917026 25 C 3.990563 7.097497 7.702962 6.407597 7.375247 26 C 4.708875 8.058586 9.048196 7.373595 8.331918 27 C 6.083945 9.112535 10.084699 8.707700 9.671467 28 C 6.769446 9.318152 9.958160 9.179396 10.147341 29 C 6.299593 8.510723 8.758894 8.431550 9.386545 30 C 4.982651 7.373011 7.549935 7.046596 8.000636 31 C 8.200849 10.565271 11.211903 10.607804 11.575436 32 H 7.357627 6.845293 5.439171 4.589617 3.644751 33 H 7.422597 7.292267 2.747350 4.936499 4.594800 34 H 3.026714 2.593131 4.475468 2.434418 2.787913 35 H 6.189522 2.682102 4.492988 6.019791 6.367410 36 H 3.735867 5.601365 3.072193 3.328582 4.060265 37 H 2.447283 6.568867 8.109408 5.294505 6.158277 38 H 4.436490 8.158580 9.397653 7.228462 8.158788 39 H 6.782577 9.924008 11.104979 9.500518 10.454095 40 H 7.123269 8.923149 8.888346 9.048145 9.982965 41 H 4.915906 6.878568 6.613219 6.597484 7.520615 42 H 5.280940 6.500695 2.262602 3.352369 3.521168 43 H 4.705724 6.982299 3.837327 2.602943 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625574 6.152777 0.000000 10 N 15.692317 14.241990 13.681332 7.618071 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423185 12 C 1.321408 2.200126 1.341515 7.201597 14.609850 13 C 3.610147 2.432270 1.452609 4.906807 12.360005 14 C 4.482829 2.875964 2.439846 3.780509 11.382387 15 C 4.939940 3.754928 3.294225 3.592558 10.950869 16 C 5.566997 4.248853 4.218085 4.001615 11.076306 17 C 6.188366 5.228534 5.172227 4.759786 11.240926 18 C 6.480318 5.909383 5.551294 4.993202 11.045333 19 C 5.720196 5.397863 4.773864 4.965387 11.291315 20 C 4.790555 4.292763 3.550325 4.489901 11.404082 21 C 5.789276 4.341408 3.766943 2.407524 9.951615 22 C 7.091378 5.398180 5.049642 1.301142 8.877149 23 C 9.195592 7.255108 7.183477 2.306171 7.770788 24 C 9.307863 7.569487 7.258463 1.376669 6.866863 25 C 10.636319 8.983055 8.586946 2.458409 5.391225 26 C 11.812569 10.040198 9.744166 3.736382 4.832167 27 C 13.047320 11.342771 10.980887 4.875603 3.509408 28 C 13.224813 11.694980 11.193744 5.074081 2.595322 29 C 12.193004 10.809215 10.209113 4.227291 3.511381 30 C 10.865998 9.435926 8.869646 2.843753 4.834318 31 C 14.584243 13.101579 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177896 33 H 2.148646 3.228254 2.129892 7.348110 14.530747 34 H 5.852554 4.211130 4.460623 4.124724 11.207388 35 H 7.527423 6.992466 6.631727 5.388840 10.715990 36 H 6.043897 4.889515 4.045174 2.564757 9.716891 37 H 10.054821 8.032607 8.076626 3.348709 7.733639 38 H 11.852757 9.950850 9.786008 4.090288 5.633831 39 H 13.956587 12.179329 11.879761 5.838746 3.489605 40 H 12.511714 11.286183 10.589262 4.860620 3.493034 41 H 10.090125 8.811870 8.149828 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960678 12.152915 43 H 4.154912 2.790448 2.084614 5.115215 12.454136 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615597 1.517734 0.000000 15 C 4.680080 4.131121 2.687287 1.565049 0.000000 16 C 5.075395 5.052000 3.896610 2.591105 1.482717 17 C 5.831811 5.769933 4.997889 3.828725 2.454723 18 C 6.420080 5.923781 5.313465 4.369765 2.813793 19 C 5.880951 5.002136 4.510772 3.882127 2.425415 20 C 4.915469 3.924086 3.181873 2.683270 1.472572 21 C 5.488506 4.801292 2.599132 1.471724 1.581686 22 C 6.617467 6.182498 3.884517 2.622742 2.681130 23 C 8.507603 8.410279 6.087728 4.796096 4.887174 24 C 8.803026 8.386421 6.042508 4.837521 4.723851 25 C 10.203481 9.658057 7.322802 6.191118 5.953965 26 C 11.288789 10.873965 8.488798 7.335697 7.193068 27 C 12.581049 12.067125 9.696144 8.585981 8.361291 28 C 12.892435 12.178955 9.888080 8.853126 8.484815 29 C 11.961973 11.113199 8.913055 7.937717 7.470614 30 C 10.597492 9.809871 7.586686 6.568782 6.139927 31 C 14.289506 13.516050 11.248590 10.248157 9.840711 32 H 1.080144 3.134436 4.462588 4.877955 5.452580 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123567 5.452547 4.160393 2.760437 2.221624 35 H 7.487798 6.976930 6.342146 5.359616 3.797978 36 H 5.964514 4.904571 2.758848 2.181698 2.211474 37 H 9.279816 9.333727 7.032227 5.737960 5.863562 38 H 11.218085 10.984312 8.576771 7.390342 7.387657 39 H 13.432849 13.002701 10.603222 9.479045 9.310662 40 H 12.389241 11.395556 9.305753 8.417705 7.852802 41 H 9.921517 9.004411 6.888206 5.944428 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895942 43 H 3.901874 3.177169 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725792 4.038874 3.620608 2.644911 22 C 3.104066 4.127115 4.621822 4.560537 3.864023 23 C 4.749559 5.578035 6.285468 6.595032 6.128449 24 C 4.827634 5.531216 5.927190 6.117645 5.736738 25 C 6.067559 6.585361 6.785178 7.002201 6.782394 26 C 7.181491 7.699361 8.009368 8.322469 8.108996 27 C 8.371937 8.778193 8.951744 9.268448 9.156062 28 C 8.607295 8.896267 8.841096 9.080292 9.073100 29 C 7.711412 7.960757 7.756729 7.893862 7.915868 30 C 6.402124 6.756020 6.652893 6.765535 6.684022 31 C 9.965134 10.178193 10.037227 10.281063 10.346895 32 H 5.610204 6.297462 7.014715 6.626618 5.763073 33 H 5.521716 6.145535 6.050667 4.955819 3.930064 34 H 1.082012 2.111381 3.399327 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351438 3.677938 2.713039 37 H 5.576287 6.349195 7.144602 7.560274 7.137607 38 H 7.277493 7.886001 8.378707 8.743489 8.450269 39 H 9.256168 9.672148 9.917115 10.284044 10.163965 40 H 8.173687 8.321169 7.930529 7.993066 8.107858 41 H 5.810691 6.126967 5.869600 5.857349 5.793991 42 H 4.299665 5.241501 5.259023 4.250286 2.948868 43 H 4.684334 5.885548 6.293556 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212488 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315475 7.332218 9.050942 9.467978 10.897944 33 H 5.015761 6.466238 8.799934 8.613839 9.790036 34 H 2.970568 3.095092 4.331100 4.712696 6.045211 35 H 4.853016 5.237647 6.648657 6.199365 6.863586 36 H 1.085218 2.126521 4.476677 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288651 4.841481 2.741017 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889920 4.632301 3.404502 41 H 4.474341 3.737273 4.031199 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216830 7.364724 43 H 3.071439 4.103665 6.084773 6.131388 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924723 13.243895 13.624964 12.745113 11.370417 33 H 11.060647 12.184826 12.180477 11.044722 9.796935 34 H 7.015345 8.278871 8.687539 7.934735 6.606629 35 H 8.041312 8.861598 8.658128 7.583755 6.612756 36 H 6.244971 7.312053 7.310663 6.236730 4.949913 37 H 2.926048 4.256371 5.285692 5.303283 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727357 9.769076 8.696819 7.431329 43 H 8.483096 9.704566 9.980983 9.093749 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076740 5.522956 6.069693 0.000000 35 H 9.764751 8.052919 7.048896 4.189955 0.000000 36 H 8.628128 6.888606 4.887031 3.979839 5.095569 37 H 6.626175 9.743990 9.777933 5.031109 7.448054 38 H 4.584320 11.783610 11.265967 6.951138 8.482814 39 H 2.673877 14.058048 13.157525 9.082819 9.814610 40 H 2.675496 13.214891 11.231995 8.519262 7.681357 41 H 4.599064 10.739682 8.923924 6.167848 5.861567 42 H 11.075949 5.193387 2.573587 4.777064 6.232670 43 H 11.342322 4.808168 3.534775 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585496 2.283913 0.000000 39 H 8.303455 4.712076 2.456257 0.000000 40 H 6.566183 6.320937 4.954723 4.299459 0.000000 41 H 4.166709 4.772104 4.293533 4.954556 2.478841 42 H 2.497741 7.499051 8.825646 10.684817 8.972529 43 H 3.210393 6.966717 8.492538 10.558845 9.547268 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177254 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908809382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567857525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000045 0.000029 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2086 311. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000269 0.000000160 2 9 -0.000000358 -0.000001822 -0.000000033 3 9 -0.000001236 0.000000738 -0.000000152 4 8 0.000000991 0.000000591 -0.000000028 5 1 0.000001102 0.000000451 0.000000071 6 7 0.000000061 0.000001441 -0.000000105 7 7 0.000000830 0.000000991 0.000000009 8 7 0.000000221 0.000001383 0.000000008 9 7 -0.000000204 0.000000039 -0.000000191 10 7 -0.000000824 -0.000001101 0.000000004 11 6 0.000000560 0.000001047 0.000000120 12 6 -0.000000220 0.000001509 0.000000039 13 6 0.000000126 0.000001401 -0.000000040 14 6 0.000000084 0.000000605 0.000000021 15 6 -0.000000142 0.000000136 -0.000000181 16 6 -0.000000040 -0.000000569 -0.000000013 17 6 -0.000000363 -0.000001191 0.000000171 18 6 -0.000001212 -0.000001096 -0.000000149 19 6 -0.000001363 -0.000000102 -0.000000052 20 6 -0.000000798 0.000000070 0.000000087 21 6 0.000000080 0.000000407 0.000000099 22 6 0.000000388 0.000000161 0.000000028 23 6 0.000001174 -0.000000466 0.000000049 24 6 0.000000471 -0.000000354 0.000000092 25 6 0.000000167 -0.000000487 0.000000039 26 6 0.000000657 -0.000000699 -0.000000035 27 6 0.000000350 -0.000000626 0.000000117 28 6 -0.000000333 -0.000000855 0.000000030 29 6 -0.000000861 -0.000000671 0.000000162 30 6 -0.000000549 -0.000000552 -0.000000053 31 6 -0.000000626 -0.000001069 -0.000000231 32 1 0.000000970 0.000000869 -0.000000009 33 1 -0.000000698 0.000001885 -0.000000063 34 1 0.000000540 -0.000000790 0.000000001 35 1 -0.000001530 -0.000001399 -0.000000040 36 1 -0.000000269 0.000000693 0.000000015 37 1 0.000001490 -0.000000864 0.000000165 38 1 0.000001177 -0.000000910 0.000000048 39 1 0.000000700 -0.000001109 0.000000056 40 1 -0.000001318 -0.000000518 -0.000000074 41 1 -0.000000796 -0.000000210 -0.000000092 42 1 -0.000000364 0.000001607 -0.000000078 43 1 0.000000664 0.000001703 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 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 0.000000226 RMS 0.000000051 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 71 147 162 DE= -6.37D-11 DEPred=-2.70D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00258 0.00336 0.00659 0.01063 0.01345 Eigenvalues --- 0.01378 0.01534 0.01579 0.01752 0.01830 Eigenvalues --- 0.01907 0.01959 0.02049 0.02080 0.02106 Eigenvalues --- 0.02139 0.02161 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02251 0.02290 0.02374 0.02388 Eigenvalues --- 0.02475 0.02535 0.02639 0.02681 0.03087 Eigenvalues --- 0.03621 0.04210 0.04812 0.05473 0.05616 Eigenvalues --- 0.05877 0.06266 0.06780 0.06918 0.07476 Eigenvalues --- 0.08248 0.08623 0.09298 0.10601 0.12337 Eigenvalues --- 0.13162 0.15378 0.15857 0.15871 0.15999 Eigenvalues --- 0.16008 0.16018 0.16053 0.16087 0.16250 Eigenvalues --- 0.16823 0.17599 0.19591 0.21019 0.21223 Eigenvalues --- 0.22018 0.22616 0.22917 0.23555 0.23896 Eigenvalues --- 0.24014 0.24701 0.24818 0.24967 0.25016 Eigenvalues --- 0.25636 0.25706 0.25981 0.27214 0.28071 Eigenvalues --- 0.29446 0.30203 0.31074 0.31780 0.33148 Eigenvalues --- 0.33411 0.33880 0.34392 0.34972 0.35027 Eigenvalues --- 0.35209 0.35329 0.35396 0.35419 0.35454 Eigenvalues --- 0.35489 0.35621 0.35668 0.35851 0.36025 Eigenvalues --- 0.36084 0.36660 0.37635 0.40852 0.42441 Eigenvalues --- 0.42578 0.44045 0.44744 0.45895 0.46634 Eigenvalues --- 0.47367 0.47743 0.48390 0.49679 0.50485 Eigenvalues --- 0.51250 0.52023 0.52815 0.52994 0.54574 Eigenvalues --- 0.54871 0.56665 0.58302 0.58983 0.61498 Eigenvalues --- 0.64275 0.69066 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.31916317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56271 0.43729 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 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 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-0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 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 0.000015 0.000004 NO Predicted change in Energy=-1.922959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678179 5.265781 7.283566 2 9 0 -1.111016 8.030010 3.892785 3 9 0 3.897589 9.709772 3.962300 4 8 0 3.114817 5.645535 4.846763 5 1 0 3.305224 5.419892 3.914583 6 7 0 5.271692 7.433081 0.934575 7 7 0 4.407525 6.016287 2.458072 8 7 0 4.979574 7.079152 3.073175 9 7 0 2.051280 7.512393 8.467068 10 7 0 -0.486782 9.388461 15.400581 11 6 0 4.606369 6.279130 1.178536 12 6 0 5.483537 7.910203 2.148492 13 6 0 4.950065 7.183754 4.521712 14 6 0 3.545545 6.938746 5.042108 15 6 0 2.435118 8.036279 4.933710 16 6 0 1.072689 7.564835 4.587330 17 6 0 0.123246 8.443643 4.216099 18 6 0 0.363705 9.863865 4.398352 19 6 0 1.651387 10.255471 4.347544 20 6 0 2.672412 9.404201 4.442844 21 6 0 3.087079 7.561460 6.294308 22 6 0 2.307757 6.889517 7.353867 23 6 0 1.028140 5.482500 8.855840 24 6 0 1.325792 6.727927 9.335110 25 6 0 0.937906 7.282066 10.646775 26 6 0 0.400856 6.469994 11.652984 27 6 0 0.030705 7.006956 12.875392 28 6 0 0.199838 8.375818 13.111738 29 6 0 0.742297 9.196084 12.116962 30 6 0 1.107091 8.648736 10.896915 31 6 0 -0.179929 8.936378 14.377794 32 1 0 4.258741 5.613532 0.402105 33 1 0 5.981532 8.834236 2.400717 34 1 0 0.846883 6.508622 4.651958 35 1 0 -0.458162 10.489149 4.741365 36 1 0 3.722795 8.338673 6.706017 37 1 0 0.461500 4.693812 9.328495 38 1 0 0.278804 5.404575 11.491288 39 1 0 -0.383048 6.371471 13.650051 40 1 0 0.873963 10.256039 12.302683 41 1 0 1.528072 9.277145 10.121270 42 1 0 5.324959 8.165701 4.797657 43 1 0 5.599274 6.415115 4.949513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854146 4.945043 4.232378 0.000000 5 H 3.744472 5.129948 4.330848 0.977819 0.000000 6 N 7.610532 7.060191 4.029715 4.811719 4.098826 7 N 5.594459 6.047129 4.020518 2.741240 1.921504 8 N 5.649328 6.218616 2.980168 2.945877 2.502910 9 N 2.566544 5.584990 5.341373 4.209855 5.164887 10 N 9.357857 11.604500 12.253988 11.762827 12.730161 11 C 6.846353 6.566675 4.474485 4.010244 3.149162 12 C 6.916841 6.822392 3.007254 4.245022 3.750436 13 C 4.691662 6.152106 2.793101 2.416591 2.487030 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487008 2.939590 16 C 3.594712 2.338236 3.601593 2.814480 3.168214 17 C 4.682518 1.341278 3.989130 4.144471 4.399883 18 C 5.585219 2.406954 3.564017 5.056085 5.351212 19 C 5.789468 3.576360 2.343421 4.862340 5.128884 20 C 5.117100 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859099 3.272679 2.401443 3.208893 22 C 1.742937 4.996781 4.688724 2.912801 3.870842 23 C 1.715099 5.974755 7.074623 4.522554 5.441052 24 C 2.543793 6.103471 6.661278 4.951509 5.917028 25 C 3.990563 7.097456 7.702966 6.407599 7.375250 26 C 4.708874 8.058541 9.048200 7.373599 8.331922 27 C 6.083945 9.112485 10.084702 8.707704 9.671471 28 C 6.769447 9.318101 9.958163 9.179398 10.147343 29 C 6.299593 8.510674 8.758896 8.431551 9.386546 30 C 4.982652 7.372968 7.549938 7.046596 8.000637 31 C 8.200849 10.565218 11.211904 10.607806 11.575438 32 H 7.357630 6.845327 5.439172 4.589615 3.644748 33 H 7.422595 7.292275 2.747348 4.936497 4.594797 34 H 3.026725 2.593131 4.475466 2.434418 2.787920 35 H 6.189533 2.682102 4.492988 6.019791 6.367419 36 H 3.735864 5.601363 3.072206 3.328582 4.060265 37 H 2.447283 6.568863 8.109415 5.294506 6.158280 38 H 4.436490 8.158538 9.397658 7.228467 8.158793 39 H 6.782577 9.923957 11.104982 9.500523 10.454100 40 H 7.123270 8.923101 8.888347 9.048145 9.982964 41 H 4.915907 6.878529 6.613221 6.597483 7.520614 42 H 5.280936 6.500691 2.262601 3.352369 3.521167 43 H 4.705715 6.982302 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152779 0.000000 10 N 15.692319 14.241992 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432270 1.452609 4.906811 12.360009 14 C 4.482831 2.875966 2.439846 3.780510 11.382387 15 C 4.939948 3.754935 3.294229 3.592549 10.950858 16 C 5.567010 4.248866 4.218092 4.001595 11.076279 17 C 6.188387 5.228553 5.172237 4.759757 11.240883 18 C 6.480339 5.909401 5.551304 4.993174 11.045288 19 C 5.720214 5.397877 4.773872 4.965367 11.291284 20 C 4.790566 4.292772 3.550330 4.489891 11.404068 21 C 5.789279 4.341410 3.766943 2.407524 9.951614 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770789 24 C 9.307866 7.569489 7.258465 1.376669 6.866863 25 C 10.636322 8.983057 8.586948 2.458409 5.391225 26 C 11.812572 10.040201 9.744170 3.736382 4.832167 27 C 13.047323 11.342774 10.980892 4.875603 3.509407 28 C 13.224816 11.694982 11.193747 5.074081 2.595322 29 C 12.193005 10.809216 10.209114 4.227289 3.511381 30 C 10.865999 9.435927 8.869647 2.843752 4.834318 31 C 14.584245 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177897 33 H 2.148647 3.228254 2.129892 7.348113 14.530751 34 H 5.852564 4.211141 4.460628 4.124705 11.207365 35 H 7.527446 6.992484 6.631736 5.388808 10.715933 36 H 6.043900 4.889516 4.045174 2.564761 9.716894 37 H 10.054822 8.032607 8.076625 3.348709 7.733640 38 H 11.852761 9.950855 9.786014 4.090290 5.633831 39 H 13.956591 12.179333 11.879766 5.838747 3.489605 40 H 12.511715 11.286183 10.589263 4.860618 3.493034 41 H 10.090125 8.811870 8.149827 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960682 12.152921 43 H 4.154911 2.790449 2.084614 5.115220 12.454144 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680089 4.131124 2.687285 1.565048 0.000000 16 C 5.075411 5.052007 3.896610 2.591105 1.482717 17 C 5.831835 5.769946 4.997890 3.828725 2.454723 18 C 6.420104 5.923794 5.313465 4.369765 2.813793 19 C 5.880970 5.002147 4.510771 3.882127 2.425415 20 C 4.915482 3.924092 3.181872 2.683271 1.472572 21 C 5.488509 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087727 4.796096 4.887175 24 C 8.803028 8.386423 6.042511 4.837522 4.723845 25 C 10.203482 9.658060 7.322806 6.191119 5.953956 26 C 11.288792 10.873969 8.488804 7.335699 7.193060 27 C 12.581052 12.067129 9.696150 8.585983 8.361281 28 C 12.892436 12.178958 9.888084 8.853127 8.484804 29 C 11.961974 11.113201 8.913058 7.937716 7.470602 30 C 10.597493 9.809873 7.586688 6.568782 6.139916 31 C 14.289507 13.516053 11.248594 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123579 5.452553 4.160394 2.760435 2.221624 35 H 7.487823 6.976943 6.342146 5.359616 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032225 5.737960 5.863565 38 H 11.218088 10.984318 8.576779 7.390345 7.387651 39 H 13.432851 13.002706 10.603229 9.479047 9.310652 40 H 12.389241 11.395556 9.305754 8.417704 7.852789 41 H 9.921517 9.004411 6.888205 5.944426 5.410477 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725789 4.038871 3.620607 2.644912 22 C 3.104058 4.127104 4.621813 4.560531 3.864022 23 C 4.749556 5.578028 6.285462 6.595030 6.128450 24 C 4.827618 5.531191 5.927167 6.117630 5.736732 25 C 6.067537 6.585327 6.785145 7.002179 6.782384 26 C 7.181469 7.699325 8.009334 8.322447 8.108986 27 C 8.371913 8.778154 8.951705 9.268422 9.156051 28 C 8.607270 8.896227 8.841053 9.080263 9.073087 29 C 7.711387 7.960718 7.756688 7.893833 7.915854 30 C 6.402100 6.755984 6.652855 6.765509 6.684010 31 C 9.965108 10.178150 10.037182 10.281033 10.346881 32 H 5.610224 6.297491 7.014743 6.626641 5.763087 33 H 5.521720 6.145542 6.050674 4.955825 3.930066 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378066 4.351438 3.677940 2.713044 37 H 5.576287 6.349192 7.144601 7.560275 7.137610 38 H 7.277473 7.885969 8.378676 8.743469 8.450262 39 H 9.256144 9.672108 9.917076 10.284018 10.163954 40 H 8.173662 8.321130 7.930486 7.993036 8.107843 41 H 5.810669 6.126933 5.869564 5.857324 5.793978 42 H 4.299660 5.241497 5.259016 4.250279 2.948862 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050943 9.467980 10.897946 33 H 5.015762 6.466239 8.799934 8.613841 9.790039 34 H 2.970565 3.095085 4.331097 4.712681 6.045191 35 H 4.853012 5.237636 6.648649 6.199338 6.863546 36 H 1.085218 2.126521 4.476676 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741015 2.737982 2.161618 39 H 8.219782 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216833 7.364729 43 H 3.071434 4.103664 6.084770 6.131392 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745114 11.370417 33 H 11.060652 12.184831 12.180480 11.044724 9.796936 34 H 7.015325 8.278849 8.687517 7.934713 6.606609 35 H 8.041268 8.861549 8.658075 7.583703 6.612710 36 H 6.244975 7.312057 7.310667 6.236734 4.949916 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727365 9.769082 8.696822 7.431331 43 H 8.483106 9.704576 9.980991 9.093753 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076717 5.522972 6.069694 0.000000 35 H 9.764695 8.052949 7.048903 4.189956 0.000000 36 H 8.628132 6.888609 4.887032 3.979838 5.095567 37 H 6.626176 9.743991 9.777933 5.031109 7.448052 38 H 4.584320 11.783613 11.265973 6.951119 8.482775 39 H 2.673876 14.058049 13.157530 9.082798 9.814561 40 H 2.675496 13.214891 11.231995 8.519240 7.681304 41 H 4.599064 10.739682 8.923923 6.167829 5.861524 42 H 11.075954 5.193386 2.573586 4.777061 6.232662 43 H 11.342330 4.808168 3.534774 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283907 0.000000 39 H 8.303459 4.712075 2.456257 0.000000 40 H 6.566187 6.320940 4.954723 4.299458 0.000000 41 H 4.166712 4.772108 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825655 10.684825 8.972530 43 H 3.210383 6.966713 8.492550 10.558857 9.547271 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911098639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570146794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000014 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001107 -0.000000166 -0.000000004 2 9 -0.000000248 -0.000001799 -0.000000009 3 9 -0.000001081 0.000000834 -0.000000012 4 8 0.000000939 0.000000361 0.000000121 5 1 0.000001098 0.000000488 -0.000000006 6 7 -0.000000007 0.000001381 0.000000009 7 7 0.000000738 0.000001001 0.000000058 8 7 0.000000195 0.000001297 -0.000000034 9 7 0.000000215 -0.000000049 0.000000099 10 7 -0.000000850 -0.000001129 -0.000000071 11 6 0.000000660 0.000001169 -0.000000031 12 6 -0.000000164 0.000001575 -0.000000069 13 6 0.000000206 0.000001327 0.000000055 14 6 0.000000410 0.000000801 0.000000017 15 6 -0.000000353 0.000000014 0.000000024 16 6 -0.000000010 -0.000000648 0.000000052 17 6 -0.000000460 -0.000001006 -0.000000075 18 6 -0.000001144 -0.000001043 -0.000000080 19 6 -0.000001422 -0.000000475 -0.000000065 20 6 -0.000001005 0.000000286 -0.000000122 21 6 0.000000027 0.000000435 0.000000071 22 6 0.000000333 0.000000062 -0.000000038 23 6 0.000001057 -0.000000543 0.000000083 24 6 0.000000487 -0.000000364 0.000000001 25 6 0.000000207 -0.000000525 0.000000039 26 6 0.000000609 -0.000000788 0.000000069 27 6 0.000000377 -0.000001033 0.000000012 28 6 -0.000000340 -0.000000839 -0.000000045 29 6 -0.000000747 -0.000000533 -0.000000124 30 6 -0.000000507 -0.000000387 -0.000000038 31 6 -0.000000654 -0.000000903 0.000000161 32 1 0.000000960 0.000000886 0.000000055 33 1 -0.000000671 0.000001827 -0.000000084 34 1 0.000000539 -0.000000781 0.000000062 35 1 -0.000001514 -0.000001398 -0.000000085 36 1 -0.000000413 0.000000807 -0.000000070 37 1 0.000001492 -0.000000779 0.000000077 38 1 0.000001172 -0.000000817 0.000000086 39 1 0.000000692 -0.000001113 0.000000079 40 1 -0.000001339 -0.000000478 -0.000000066 41 1 -0.000000870 -0.000000229 -0.000000046 42 1 -0.000000309 0.000001558 -0.000000055 43 1 0.000000586 0.000001715 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000044 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 71 147 163 DE= -4.59D-11 DEPred=-1.92D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00331 0.00424 0.00654 0.01066 0.01338 Eigenvalues --- 0.01367 0.01529 0.01580 0.01746 0.01829 Eigenvalues --- 0.01907 0.01960 0.02053 0.02081 0.02106 Eigenvalues --- 0.02138 0.02161 0.02167 0.02203 0.02212 Eigenvalues --- 0.02221 0.02249 0.02288 0.02366 0.02386 Eigenvalues --- 0.02474 0.02535 0.02639 0.02676 0.03087 Eigenvalues --- 0.03624 0.04243 0.04739 0.05481 0.05605 Eigenvalues --- 0.05877 0.06266 0.06771 0.06910 0.07464 Eigenvalues --- 0.08238 0.08615 0.09286 0.10584 0.12276 Eigenvalues --- 0.13130 0.15327 0.15854 0.15871 0.15999 Eigenvalues --- 0.16008 0.16017 0.16035 0.16083 0.16245 Eigenvalues --- 0.16818 0.17592 0.19535 0.20989 0.21216 Eigenvalues --- 0.22018 0.22606 0.22917 0.23532 0.23894 Eigenvalues --- 0.24012 0.24691 0.24816 0.24958 0.25016 Eigenvalues --- 0.25597 0.25708 0.25981 0.27198 0.28031 Eigenvalues --- 0.29389 0.30196 0.31067 0.31692 0.33148 Eigenvalues --- 0.33420 0.33877 0.34380 0.34972 0.35023 Eigenvalues --- 0.35209 0.35323 0.35396 0.35418 0.35454 Eigenvalues --- 0.35483 0.35620 0.35667 0.35838 0.36023 Eigenvalues --- 0.36081 0.36655 0.37539 0.40821 0.42440 Eigenvalues --- 0.42577 0.43997 0.44643 0.45893 0.46628 Eigenvalues --- 0.47260 0.47720 0.48384 0.49522 0.50482 Eigenvalues --- 0.50984 0.51996 0.52793 0.52965 0.54554 Eigenvalues --- 0.54783 0.56660 0.58292 0.58895 0.61470 Eigenvalues --- 0.64273 0.68949 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.22925923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.30838938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 -0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.066038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678130 5.265801 7.283552 2 9 0 -1.111004 8.029992 3.892710 3 9 0 3.897595 9.709776 3.962322 4 8 0 3.114814 5.645537 4.846771 5 1 0 3.305226 5.419891 3.914593 6 7 0 5.271701 7.433086 0.934592 7 7 0 4.407533 6.016289 2.458085 8 7 0 4.979579 7.079153 3.073191 9 7 0 2.051273 7.512396 8.467073 10 7 0 -0.486734 9.388444 15.400611 11 6 0 4.606379 6.279134 1.178550 12 6 0 5.483542 7.910206 2.148511 13 6 0 4.950063 7.183755 4.521728 14 6 0 3.545539 6.938750 5.042114 15 6 0 2.435109 8.036279 4.933701 16 6 0 1.072689 7.564829 4.587301 17 6 0 0.123250 8.443632 4.216045 18 6 0 0.363700 9.863855 4.398294 19 6 0 1.651381 10.255467 4.347510 20 6 0 2.672407 9.404200 4.442835 21 6 0 3.087059 7.561467 6.294308 22 6 0 2.307734 6.889526 7.353865 23 6 0 1.028101 5.482516 8.855831 24 6 0 1.325777 6.727934 9.335112 25 6 0 0.937905 7.282068 10.646783 26 6 0 0.400869 6.469991 11.652995 27 6 0 0.030730 7.006948 12.875409 28 6 0 0.199863 8.375809 13.111757 29 6 0 0.742309 9.196080 12.116979 30 6 0 1.107091 8.648737 10.896926 31 6 0 -0.179891 8.936365 14.377820 32 1 0 4.258753 5.613537 0.402117 33 1 0 5.981536 8.834240 2.400737 34 1 0 0.846884 6.508616 4.651931 35 1 0 -0.458177 10.489139 4.741286 36 1 0 3.722768 8.338685 6.706018 37 1 0 0.461449 4.693834 9.328482 38 1 0 0.278818 5.404572 11.491296 39 1 0 -0.383013 6.371460 13.650071 40 1 0 0.873975 10.256035 12.302702 41 1 0 1.528062 9.277150 10.121278 42 1 0 5.324958 8.165701 4.797675 43 1 0 5.599268 6.415115 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188240 0.000000 3 F 5.975409 5.283236 0.000000 4 O 2.854148 4.945037 4.232380 0.000000 5 H 3.744472 5.129932 4.330853 0.977819 0.000000 6 N 7.610530 7.060147 4.029719 4.811719 4.098827 7 N 5.594462 6.047098 4.020524 2.741241 1.921506 8 N 5.649332 6.218594 2.980171 2.945877 2.502911 9 N 2.566544 5.585042 5.341364 4.209853 5.164886 10 N 9.357857 11.604607 12.253982 11.762825 12.730161 11 C 6.846352 6.566630 4.474491 4.010244 3.149163 12 C 6.916841 6.822362 3.007257 4.245022 3.750437 13 C 4.691670 6.152099 2.793100 2.416591 2.487030 14 C 3.363037 4.918876 2.994742 1.376983 1.906826 15 C 3.710845 3.695758 2.425496 2.487007 2.939587 16 C 3.594699 2.338236 3.601596 2.814477 3.168204 17 C 4.682506 1.341278 3.989133 4.144467 4.399870 18 C 5.585208 2.406953 3.564018 5.056082 5.351202 19 C 5.789458 3.576361 2.343421 4.862340 5.128880 20 C 5.117090 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859107 3.272668 2.401441 3.208892 22 C 1.742937 4.996802 4.688713 2.912800 3.870841 23 C 1.715099 5.974778 7.074613 4.522555 5.441053 24 C 2.543793 6.103523 6.661269 4.951508 5.917028 25 C 3.990563 7.097529 7.702957 6.407597 7.375249 26 C 4.708874 8.058621 9.048191 7.373595 8.331918 27 C 6.083945 9.112577 10.084694 8.707700 9.671468 28 C 6.769446 9.318197 9.958155 9.179396 10.147343 29 C 6.299593 8.510765 8.758889 8.431551 9.386547 30 C 4.982651 7.373047 7.549930 7.046597 8.000638 31 C 8.200849 10.565321 11.211898 10.607804 11.575437 32 H 7.357628 6.845275 5.439179 4.589616 3.644749 33 H 7.422597 7.292251 2.747348 4.936497 4.594798 34 H 3.026713 2.593130 4.475469 2.434415 2.787909 35 H 6.189522 2.682102 4.492988 6.019790 6.367409 36 H 3.735868 5.601370 3.072186 3.328581 4.060265 37 H 2.447284 6.568880 8.109405 5.294508 6.158281 38 H 4.436490 8.158612 9.397647 7.228461 8.158787 39 H 6.782577 9.924051 11.104974 9.500518 10.454096 40 H 7.123269 8.923193 8.888341 9.048146 9.982967 41 H 4.915906 6.878600 6.613213 6.597485 7.520618 42 H 5.280943 6.500691 2.262597 3.352369 3.521168 43 H 4.705730 6.982295 3.837325 2.602945 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625574 6.152775 0.000000 10 N 15.692314 14.241989 13.681327 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821257 15.423185 12 C 1.321408 2.200126 1.341515 7.201594 14.609845 13 C 3.610147 2.432270 1.452609 4.906805 12.359997 14 C 4.482827 2.875965 2.439845 3.780508 11.382385 15 C 4.939936 3.754928 3.294225 3.592562 10.950878 16 C 5.566987 4.248849 4.218080 4.001625 11.076329 17 C 6.188351 5.228527 5.172220 4.759801 11.240964 18 C 6.480304 5.909379 5.551288 4.993217 11.045372 19 C 5.720188 5.397863 4.773862 4.965395 11.291338 20 C 4.790552 4.292766 3.550326 4.489902 11.404090 21 C 5.789274 4.341409 3.766942 2.407523 9.951613 22 C 7.091377 5.398181 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183478 2.306171 7.770788 24 C 9.307861 7.569488 7.258463 1.376669 6.866863 25 C 10.636317 8.983055 8.586944 2.458409 5.391224 26 C 11.812566 10.040197 9.744163 3.736381 4.832167 27 C 13.047317 11.342770 10.980884 4.875602 3.509408 28 C 13.224811 11.694980 11.193740 5.074081 2.595322 29 C 12.193002 10.809216 10.209110 4.227291 3.511381 30 C 10.865996 9.435927 8.869644 2.843754 4.834318 31 C 14.584241 13.101579 12.564394 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177899 33 H 2.148646 3.228254 2.129892 7.348107 14.530740 34 H 5.852543 4.211124 4.460617 4.124734 11.207412 35 H 7.527408 6.992462 6.631722 5.388861 10.716042 36 H 6.043894 4.889515 4.045173 2.564754 9.716885 37 H 10.054820 8.032610 8.076628 3.348709 7.733639 38 H 11.852753 9.950848 9.786004 4.090286 5.633831 39 H 13.956584 12.179327 11.879757 5.838746 3.489605 40 H 12.511713 11.286184 10.589261 4.860621 3.493034 41 H 10.090124 8.811872 8.149828 2.474773 5.651827 42 H 3.932299 3.306860 2.067298 4.960676 12.152906 43 H 4.154914 2.790448 2.084614 5.115212 12.454123 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615595 1.517734 0.000000 15 C 4.680078 4.131116 2.687287 1.565049 0.000000 16 C 5.075387 5.051991 3.896607 2.591104 1.482717 17 C 5.831799 5.769920 4.997885 3.828724 2.454722 18 C 6.420070 5.923770 5.313464 4.369765 2.813793 19 C 5.880947 5.002130 4.510772 3.882128 2.425416 20 C 4.915470 3.924083 3.181873 2.683271 1.472572 21 C 5.488505 4.801290 2.599132 1.471723 1.581687 22 C 6.617466 6.182496 3.884517 2.622742 2.681130 23 C 8.507603 8.410279 6.087730 4.796097 4.887175 24 C 8.803026 8.386418 6.042506 4.837521 4.723854 25 C 10.203480 9.658054 7.322798 6.191117 5.953970 26 C 11.288788 10.873960 8.488792 7.335695 7.193073 27 C 12.581048 12.067120 9.696137 8.585979 8.361297 28 C 12.892434 12.178950 9.888073 8.853125 8.484822 29 C 11.961974 11.113196 8.913051 7.937716 7.470621 30 C 10.597493 9.809868 7.586682 6.568782 6.139933 31 C 14.289506 13.516045 11.248583 10.248156 9.840719 32 H 1.080144 3.134436 4.462588 4.877954 5.452578 33 H 3.148550 1.079562 2.878652 4.062491 4.430552 34 H 5.123557 5.452538 4.160390 2.760435 2.221623 35 H 7.487787 6.976919 6.342147 5.359618 3.797980 36 H 5.964513 4.904569 2.758847 2.181697 2.211475 37 H 9.279817 9.333727 7.032229 5.737962 5.863563 38 H 11.218082 10.984307 8.576765 7.390339 7.387660 39 H 13.432847 13.002696 10.603215 9.479043 9.310668 40 H 12.389243 11.395553 9.305748 8.417706 7.852810 41 H 9.921518 9.004409 6.888204 5.944429 5.410494 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901874 3.177170 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640373 3.725796 4.038878 3.620611 2.644910 22 C 3.104070 4.127121 4.621829 4.560540 3.864022 23 C 4.749565 5.578044 6.285475 6.595036 6.128448 24 C 4.827645 5.531232 5.927205 6.117653 5.736740 25 C 6.067573 6.585384 6.785201 7.002213 6.782397 26 C 7.181507 7.699386 8.009393 8.322483 8.108999 27 C 8.371956 8.778223 8.951774 9.268465 9.156068 28 C 8.607315 8.896300 8.841129 9.080311 9.073107 29 C 7.711432 7.960789 7.756762 7.893881 7.915874 30 C 6.402141 6.756047 6.652921 6.765551 6.684027 31 C 9.965156 10.178228 10.037263 10.281084 10.346902 32 H 5.610197 6.297450 7.014704 6.626615 5.763074 33 H 5.521707 6.145522 6.050654 4.955809 3.930058 34 H 1.082012 2.111381 3.399327 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351445 3.677942 2.713039 37 H 5.576291 6.349202 7.144608 7.560276 7.137607 38 H 7.277506 7.886023 8.378728 8.743500 8.450272 39 H 9.256187 9.672178 9.917146 10.284061 10.163970 40 H 8.173707 8.321202 7.930564 7.993087 8.107865 41 H 5.810707 6.126991 5.869626 5.857363 5.793995 42 H 4.299662 5.241499 5.259022 4.250286 2.948867 43 H 4.684332 5.885546 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212488 4.271560 2.795903 29 C 6.486394 5.518877 4.950486 3.764434 2.421399 30 C 5.127038 4.133963 3.767925 2.485271 1.399635 31 C 8.826464 7.727469 6.624249 5.707286 4.231643 32 H 6.315474 7.332218 9.050942 9.467979 10.897945 33 H 5.015759 6.466236 8.799932 8.613836 9.790032 34 H 2.970569 3.095097 4.331108 4.712708 6.045227 35 H 4.853023 5.237656 6.648667 6.199386 6.863617 36 H 1.085218 2.126520 4.476676 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841479 2.741017 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946887 6.154676 5.889920 4.632301 3.404502 41 H 4.474342 3.737274 4.031199 2.675347 2.145878 42 H 2.759203 4.155282 6.490847 6.216828 7.364720 43 H 3.071439 4.103666 6.084774 6.131386 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624966 12.745116 11.370419 33 H 11.060642 12.184820 12.180470 11.044717 9.796930 34 H 7.015363 8.278891 8.687560 7.934755 6.606647 35 H 8.041345 8.861638 8.658173 7.583799 6.612793 36 H 6.244967 7.312048 7.310659 6.236726 4.949910 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609152 9.727350 9.769069 8.696813 7.431325 43 H 8.483088 9.704556 9.980973 9.093740 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076762 5.522947 6.069683 0.000000 35 H 9.764800 8.052907 7.048883 4.189956 0.000000 36 H 8.628123 6.888605 4.887029 3.979841 5.095579 37 H 6.626175 9.743991 9.777933 5.031116 7.448063 38 H 4.584320 11.783609 11.265961 6.951153 8.482842 39 H 2.673876 14.058048 13.157518 9.082840 9.814651 40 H 2.675495 13.214894 11.231989 8.519282 7.681404 41 H 4.599064 10.739685 8.923920 6.167864 5.861602 42 H 11.075941 5.193387 2.573587 4.777062 6.232671 43 H 11.342310 4.808169 3.534777 4.762611 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585491 2.283914 0.000000 39 H 8.303450 4.712077 2.456257 0.000000 40 H 6.566180 6.320936 4.954723 4.299459 0.000000 41 H 4.166708 4.772103 4.293532 4.954556 2.478842 42 H 2.497741 7.499053 8.825640 10.684809 8.972523 43 H 3.210391 6.966720 8.492530 10.558833 9.547260 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241865 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905099581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564147798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000029 0.000018 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3079. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2026 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001234 -0.000000312 0.000000148 2 9 -0.000000209 -0.000001751 0.000000057 3 9 -0.000001172 0.000000781 -0.000000125 4 8 0.000001070 0.000000467 -0.000000067 5 1 0.000001050 0.000000500 0.000000129 6 7 0.000000119 0.000001455 -0.000000086 7 7 0.000000724 0.000001050 -0.000000004 8 7 0.000000268 0.000001325 0.000000036 9 7 -0.000000051 0.000000046 -0.000000081 10 7 -0.000000857 -0.000001097 -0.000000003 11 6 0.000000606 0.000001058 0.000000119 12 6 -0.000000281 0.000001541 -0.000000090 13 6 0.000000200 0.000001397 -0.000000028 14 6 0.000000162 0.000000402 0.000000066 15 6 -0.000000006 0.000000329 0.000000056 16 6 -0.000000038 -0.000000617 -0.000000019 17 6 -0.000000584 -0.000001273 -0.000000024 18 6 -0.000001106 -0.000000828 -0.000000024 19 6 -0.000001336 -0.000000421 -0.000000066 20 6 -0.000001059 0.000000181 -0.000000100 21 6 0.000000082 0.000000501 -0.000000137 22 6 0.000000390 0.000000122 0.000000057 23 6 0.000001155 -0.000000521 0.000000048 24 6 0.000000425 -0.000000401 0.000000059 25 6 0.000000183 -0.000000512 0.000000002 26 6 0.000000622 -0.000000764 0.000000031 27 6 0.000000317 -0.000000871 0.000000055 28 6 -0.000000353 -0.000000835 0.000000002 29 6 -0.000000784 -0.000000565 0.000000001 30 6 -0.000000505 -0.000000449 -0.000000010 31 6 -0.000000627 -0.000001004 -0.000000087 32 1 0.000000961 0.000000877 0.000000042 33 1 -0.000000674 0.000001843 -0.000000037 34 1 0.000000520 -0.000000786 0.000000031 35 1 -0.000001535 -0.000001435 -0.000000041 36 1 -0.000000404 0.000000773 -0.000000005 37 1 0.000001533 -0.000000806 0.000000114 38 1 0.000001156 -0.000000831 0.000000085 39 1 0.000000683 -0.000001101 0.000000047 40 1 -0.000001314 -0.000000518 -0.000000066 41 1 -0.000000816 -0.000000233 -0.000000046 42 1 -0.000000341 0.000001563 -0.000000038 43 1 0.000000594 0.000001718 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000039 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 71 147 164 DE= 3.00D-11 DEPred=-2.07D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00280 0.00339 0.00647 0.01063 0.01344 Eigenvalues --- 0.01368 0.01548 0.01578 0.01751 0.01830 Eigenvalues --- 0.01906 0.01959 0.02053 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02253 0.02292 0.02374 0.02385 Eigenvalues --- 0.02476 0.02536 0.02638 0.02674 0.03072 Eigenvalues --- 0.03622 0.04224 0.04840 0.05486 0.05613 Eigenvalues --- 0.05876 0.06265 0.06790 0.06922 0.07487 Eigenvalues --- 0.08257 0.08636 0.09302 0.10584 0.12291 Eigenvalues --- 0.13153 0.15389 0.15856 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16054 0.16086 0.16252 Eigenvalues --- 0.16819 0.17593 0.19633 0.21016 0.21224 Eigenvalues --- 0.22018 0.22627 0.22916 0.23560 0.23897 Eigenvalues --- 0.24013 0.24702 0.24819 0.24964 0.25017 Eigenvalues --- 0.25633 0.25709 0.25981 0.27244 0.28082 Eigenvalues --- 0.29494 0.30203 0.31072 0.31765 0.33150 Eigenvalues --- 0.33407 0.33886 0.34387 0.34973 0.35027 Eigenvalues --- 0.35209 0.35330 0.35396 0.35418 0.35455 Eigenvalues --- 0.35493 0.35622 0.35667 0.35861 0.36026 Eigenvalues --- 0.36084 0.36661 0.37629 0.40894 0.42475 Eigenvalues --- 0.42581 0.44044 0.44708 0.45897 0.46632 Eigenvalues --- 0.47359 0.47718 0.48385 0.49636 0.50482 Eigenvalues --- 0.51225 0.51974 0.52816 0.52986 0.54580 Eigenvalues --- 0.54833 0.56670 0.58293 0.58990 0.61484 Eigenvalues --- 0.64276 0.69101 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.91800233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79978829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 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0.00003 0.00003 1.24682 D78 -1.90958 0.00000 0.00000 0.00003 0.00003 -1.90955 D79 -2.69609 0.00000 0.00000 0.00003 0.00003 -2.69605 D80 0.43074 0.00000 0.00000 0.00003 0.00003 0.43077 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95239 -0.00000 0.00000 -0.00003 -0.00003 -2.95242 D86 0.18992 -0.00000 0.00000 -0.00003 -0.00003 0.18989 D87 0.20056 -0.00000 0.00000 -0.00003 -0.00003 0.20053 D88 -2.94031 -0.00000 0.00000 -0.00003 -0.00003 -2.94034 D89 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.262175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678193 5.265777 7.283569 2 9 0 -1.111021 8.030013 3.892809 3 9 0 3.897584 9.709768 3.962287 4 8 0 3.114818 5.645534 4.846761 5 1 0 3.305221 5.419893 3.914580 6 7 0 5.271695 7.433079 0.934571 7 7 0 4.407518 6.016291 2.458067 8 7 0 4.979573 7.079152 3.073171 9 7 0 2.051284 7.512392 8.467068 10 7 0 -0.486799 9.388466 15.400572 11 6 0 4.606365 6.279133 1.178532 12 6 0 5.483541 7.910200 2.148488 13 6 0 4.950066 7.183754 4.521708 14 6 0 3.545546 6.938745 5.042106 15 6 0 2.435120 8.036279 4.933712 16 6 0 1.072688 7.564835 4.587339 17 6 0 0.123243 8.443644 4.216115 18 6 0 0.363705 9.863867 4.398368 19 6 0 1.651387 10.255469 4.347550 20 6 0 2.672411 9.404199 4.442842 21 6 0 3.087084 7.561459 6.294308 22 6 0 2.307764 6.889516 7.353868 23 6 0 1.028151 5.482496 8.855842 24 6 0 1.325798 6.727925 9.335111 25 6 0 0.937908 7.282066 10.646774 26 6 0 0.400852 6.469995 11.652981 27 6 0 0.030697 7.006958 12.875387 28 6 0 0.199831 8.375820 13.111732 29 6 0 0.742295 9.196085 12.116959 30 6 0 1.107094 8.648735 10.896913 31 6 0 -0.179942 8.936382 14.377786 32 1 0 4.258734 5.613536 0.402100 33 1 0 5.981542 8.834230 2.400714 34 1 0 0.846881 6.508623 4.651968 35 1 0 -0.458159 10.489151 4.741388 36 1 0 3.722802 8.338671 6.706016 37 1 0 0.461515 4.693807 9.328499 38 1 0 0.278799 5.404576 11.491285 39 1 0 -0.383061 6.371475 13.650045 40 1 0 0.873962 10.256040 12.302680 41 1 0 1.528079 9.277144 10.121270 42 1 0 5.324959 8.165701 4.797652 43 1 0 5.599275 6.415116 4.949508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188253 0.000000 3 F 5.975423 5.283232 0.000000 4 O 2.854145 4.945045 4.232377 0.000000 5 H 3.744471 5.129950 4.330843 0.977818 0.000000 6 N 7.610535 7.060211 4.029709 4.811722 4.098828 7 N 5.594457 6.047134 4.020507 2.741239 1.921504 8 N 5.649327 6.218624 2.980163 2.945878 2.502912 9 N 2.566544 5.584975 5.341380 4.209856 5.164887 10 N 9.357857 11.604467 12.253996 11.762827 12.730161 11 C 6.846354 6.566688 4.474474 4.010245 3.149163 12 C 6.916842 6.822409 3.007253 4.245025 3.750438 13 C 4.691659 6.152109 2.793102 2.416591 2.487032 14 C 3.363033 4.918879 2.994747 1.376983 1.906826 15 C 3.710855 3.695759 2.425497 2.487008 2.939589 16 C 3.594713 2.338236 3.601592 2.814482 3.168214 17 C 4.682519 1.341278 3.989129 4.144473 4.399884 18 C 5.585221 2.406954 3.564017 5.056086 5.351212 19 C 5.789469 3.576359 2.343421 4.862339 5.128882 20 C 5.117103 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859097 3.272685 2.401443 3.208893 22 C 1.742937 4.996774 4.688729 2.912801 3.870842 23 C 1.715099 5.974747 7.074628 4.522554 5.441051 24 C 2.543793 6.103455 6.661285 4.951509 5.917028 25 C 3.990563 7.097434 7.702973 6.407599 7.375249 26 C 4.708874 8.058516 9.048207 7.373600 8.331922 27 C 6.083945 9.112456 10.084709 8.707704 9.671471 28 C 6.769447 9.318072 9.958170 9.179399 10.147343 29 C 6.299593 8.510649 8.758904 8.431551 9.386545 30 C 4.982652 7.372946 7.549946 7.046596 8.000636 31 C 8.200849 10.565186 11.211913 10.607807 11.575437 32 H 7.357631 6.845339 5.439161 4.589616 3.644749 33 H 7.422597 7.292295 2.747354 4.936500 4.594800 34 H 3.026725 2.593132 4.475464 2.434420 2.787922 35 H 6.189534 2.682103 4.492988 6.019792 6.367419 36 H 3.735863 5.601361 3.072216 3.328582 4.060266 37 H 2.447283 6.568856 8.109419 5.294505 6.158278 38 H 4.436490 8.158514 9.397665 7.228469 8.158794 39 H 6.782577 9.923927 11.104989 9.500524 10.454100 40 H 7.123270 8.923075 8.888355 9.048145 9.982963 41 H 4.915907 6.878511 6.613229 6.597482 7.520613 42 H 5.280933 6.500692 2.262604 3.352369 3.521168 43 H 4.705711 6.982305 3.837329 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625575 6.152780 0.000000 10 N 15.692323 14.241992 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906812 12.360013 14 C 4.482834 2.875964 2.439847 3.780510 11.382388 15 C 4.939954 3.754933 3.294230 3.592546 10.950852 16 C 5.567022 4.248867 4.218097 4.001586 11.076265 17 C 6.188404 5.228555 5.172244 4.759745 11.240859 18 C 6.480354 5.909401 5.551308 4.993163 11.045264 19 C 5.720223 5.397873 4.773873 4.965361 11.291272 20 C 4.790570 4.292767 3.550330 4.489891 11.404065 21 C 5.789282 4.341409 3.766943 2.407525 9.951615 22 C 7.091384 5.398180 5.049643 1.301142 8.877149 23 C 9.195596 7.255107 7.183476 2.306171 7.770789 24 C 9.307869 7.569488 7.258466 1.376669 6.866863 25 C 10.636325 8.983056 8.586949 2.458409 5.391225 26 C 11.812576 10.040202 9.744173 3.736383 4.832167 27 C 13.047327 11.342774 10.980894 4.875604 3.509407 28 C 13.224819 11.694981 11.193749 5.074081 2.595322 29 C 12.193008 10.809215 10.209115 4.227289 3.511382 30 C 10.866002 9.435925 8.869647 2.843751 4.834318 31 C 14.584249 13.101581 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177896 33 H 2.148647 3.228254 2.129892 7.348118 14.530758 34 H 5.852576 4.211143 4.460633 4.124696 11.207349 35 H 7.527461 6.992485 6.631740 5.388793 10.715901 36 H 6.043902 4.889514 4.045173 2.564763 9.716898 37 H 10.054824 8.032605 8.076624 3.348709 7.733640 38 H 11.852765 9.950856 9.786017 4.090291 5.633830 39 H 13.956595 12.179333 11.879769 5.838748 3.489605 40 H 12.511717 11.286181 10.589263 4.860618 3.493035 41 H 10.090128 8.811867 8.149827 2.474768 5.651828 42 H 3.932298 3.306859 2.067297 4.960683 12.152925 43 H 4.154910 2.790452 2.084614 5.115221 12.454150 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615601 1.517734 0.000000 15 C 4.680091 4.131131 2.687285 1.565048 0.000000 16 C 5.075418 5.052018 3.896612 2.591105 1.482718 17 C 5.831844 5.769960 4.997892 3.828726 2.454723 18 C 6.420111 5.923807 5.313466 4.369765 2.813793 19 C 5.880972 5.002157 4.510770 3.882126 2.425413 20 C 4.915480 3.924098 3.181871 2.683271 1.472572 21 C 5.488510 4.801296 2.599129 1.471724 1.581686 22 C 6.617470 6.182502 3.884516 2.622742 2.681126 23 C 8.507605 8.410282 6.087726 4.796095 4.887174 24 C 8.803029 8.386426 6.042511 4.837522 4.723843 25 C 10.203483 9.658064 7.322807 6.191119 5.953953 26 C 11.288793 10.873973 8.488807 7.335700 7.193056 27 C 12.581053 12.067133 9.696154 8.585984 8.361277 28 C 12.892437 12.178962 9.888087 8.853128 8.484799 29 C 11.961974 11.113204 8.913060 7.937716 7.470598 30 C 10.597493 9.809876 7.586689 6.568782 6.139912 31 C 14.289508 13.516058 11.248598 10.248158 9.840694 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123587 5.452563 4.160396 2.760436 2.221624 35 H 7.487831 6.976957 6.342145 5.359615 3.797978 36 H 5.964517 4.904574 2.758842 2.181698 2.211476 37 H 9.279817 9.333728 7.032223 5.737958 5.863564 38 H 11.218090 10.984322 8.576783 7.390347 7.387648 39 H 13.432853 13.002711 10.603234 9.479049 9.310648 40 H 12.389241 11.395560 9.305755 8.417704 7.852785 41 H 9.921516 9.004413 6.888205 5.944425 5.410473 42 H 4.144099 2.666177 1.086697 2.175198 2.895934 43 H 3.901874 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725787 4.038869 3.620605 2.644914 22 C 3.104054 4.127099 4.621808 4.560529 3.864023 23 C 4.749552 5.578022 6.285458 6.595028 6.128451 24 C 4.827610 5.531180 5.927157 6.117625 5.736733 25 C 6.067526 6.585311 6.785130 7.002171 6.782383 26 C 7.181458 7.699307 8.009317 8.322438 8.108985 27 C 8.371900 8.778133 8.951686 9.268412 9.156049 28 C 8.607256 8.896205 8.841033 9.080252 9.073085 29 C 7.711375 7.960698 7.756669 7.893823 7.915852 30 C 6.402090 6.755967 6.652839 6.765501 6.684009 31 C 9.965093 10.178127 10.037160 10.281021 10.346878 32 H 5.610229 6.297500 7.014749 6.626641 5.763084 33 H 5.521733 6.145560 6.050691 4.955839 3.930076 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480045 4.378065 4.351436 3.677939 2.713047 37 H 5.576283 6.349187 7.144598 7.560274 7.137612 38 H 7.277462 7.885951 8.378661 8.743461 8.450261 39 H 9.256131 9.672087 9.917056 10.284007 10.163951 40 H 8.173650 8.321110 7.930467 7.993026 8.107841 41 H 5.810660 6.126919 5.869550 5.857317 5.793978 42 H 4.299660 5.241497 5.259015 4.250277 2.948860 43 H 4.684337 5.885552 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767928 2.485271 1.399635 31 C 8.826466 7.727469 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467980 10.897945 33 H 5.015766 6.466243 8.799937 8.613845 9.790044 34 H 2.970564 3.095080 4.331091 4.712672 6.045179 35 H 4.853008 5.237630 6.648643 6.199324 6.863526 36 H 1.085218 2.126522 4.476676 3.905415 4.939800 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841483 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737270 4.031202 2.675347 2.145878 42 H 2.759198 4.155280 6.490844 6.216834 7.364731 43 H 3.071432 4.103663 6.084768 6.131392 7.412071 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624964 12.745112 11.370416 33 H 11.060658 12.184837 12.180486 11.044730 9.796942 34 H 7.015312 8.278835 8.687503 7.934700 6.606598 35 H 8.041246 8.861523 8.658048 7.583677 6.612688 36 H 6.244979 7.312061 7.310671 6.236736 4.949918 37 H 2.926045 4.256370 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727368 9.769085 8.696824 7.431332 43 H 8.483111 9.704582 9.980996 9.093756 7.780770 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469394 4.163579 0.000000 34 H 10.076702 5.522979 6.069706 0.000000 35 H 9.764665 8.052957 7.048920 4.189956 0.000000 36 H 8.628136 6.888609 4.887035 3.979837 5.095564 37 H 6.626177 9.743991 9.777935 5.031104 7.448047 38 H 4.584320 11.783614 11.265979 6.951107 8.482755 39 H 2.673876 14.058049 13.157537 9.082783 9.814534 40 H 2.675496 13.214889 11.232001 8.519228 7.681278 41 H 4.599064 10.739681 8.923928 6.167820 5.861505 42 H 11.075958 5.193386 2.573586 4.777061 6.232660 43 H 11.342335 4.808170 3.534769 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585504 2.283905 0.000000 39 H 8.303463 4.712073 2.456257 0.000000 40 H 6.566189 6.320941 4.954723 4.299459 0.000000 41 H 4.166713 4.772109 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825659 10.684830 8.972532 43 H 3.210380 6.966711 8.492556 10.558863 9.547273 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177253 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913040725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572088852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000041 -0.000027 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001177 -0.000000233 0.000000017 2 9 -0.000000249 -0.000001795 0.000000003 3 9 -0.000001057 0.000000820 -0.000000072 4 8 0.000000898 0.000000383 0.000000151 5 1 0.000001130 0.000000499 -0.000000002 6 7 -0.000000084 0.000001432 -0.000000009 7 7 0.000000865 0.000001038 0.000000038 8 7 0.000000140 0.000001356 -0.000000070 9 7 0.000000080 -0.000000049 0.000000126 10 7 -0.000000841 -0.000001105 -0.000000062 11 6 0.000000609 0.000001025 -0.000000029 12 6 -0.000000090 0.000001542 0.000000122 13 6 0.000000167 0.000001318 -0.000000052 14 6 0.000000488 0.000000938 -0.000000123 15 6 -0.000000474 -0.000000253 -0.000000147 16 6 0.000000007 -0.000000644 0.000000035 17 6 -0.000000429 -0.000000966 -0.000000008 18 6 -0.000001303 -0.000001231 -0.000000052 19 6 -0.000001476 -0.000000156 -0.000000096 20 6 -0.000000793 0.000000211 0.000000020 21 6 -0.000000096 0.000000364 0.000000180 22 6 0.000000346 0.000000032 0.000000004 23 6 0.000001105 -0.000000483 0.000000070 24 6 0.000000499 -0.000000292 -0.000000006 25 6 0.000000195 -0.000000497 0.000000042 26 6 0.000000631 -0.000000738 0.000000035 27 6 0.000000380 -0.000000859 0.000000043 28 6 -0.000000351 -0.000000823 -0.000000026 29 6 -0.000000804 -0.000000619 -0.000000001 30 6 -0.000000523 -0.000000460 -0.000000049 31 6 -0.000000622 -0.000000997 0.000000018 32 1 0.000000953 0.000000882 0.000000006 33 1 -0.000000694 0.000001831 -0.000000108 34 1 0.000000555 -0.000000710 0.000000045 35 1 -0.000001471 -0.000001399 -0.000000073 36 1 -0.000000337 0.000000868 -0.000000054 37 1 0.000001488 -0.000000814 0.000000099 38 1 0.000001170 -0.000000854 0.000000068 39 1 0.000000678 -0.000001111 0.000000069 40 1 -0.000001326 -0.000000490 -0.000000069 41 1 -0.000000843 -0.000000225 -0.000000060 42 1 -0.000000297 0.000001586 -0.000000042 43 1 0.000000600 0.000001682 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 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 71 147 165 DE= 4.55D-13 DEPred=-2.26D-11 R=-2.01D-02 Trust test=-2.01D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00317 0.00343 0.00647 0.01063 0.01343 Eigenvalues --- 0.01369 0.01546 0.01579 0.01752 0.01830 Eigenvalues --- 0.01906 0.01960 0.02054 0.02080 0.02106 Eigenvalues --- 0.02139 0.02161 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02253 0.02293 0.02374 0.02386 Eigenvalues --- 0.02475 0.02535 0.02638 0.02674 0.03087 Eigenvalues --- 0.03627 0.04223 0.04832 0.05487 0.05614 Eigenvalues --- 0.05876 0.06266 0.06783 0.06920 0.07476 Eigenvalues --- 0.08251 0.08636 0.09297 0.10579 0.12283 Eigenvalues --- 0.13150 0.15375 0.15855 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16049 0.16086 0.16250 Eigenvalues --- 0.16822 0.17593 0.19613 0.21024 0.21228 Eigenvalues --- 0.22018 0.22620 0.22916 0.23560 0.23897 Eigenvalues --- 0.24011 0.24707 0.24820 0.24964 0.25017 Eigenvalues --- 0.25626 0.25716 0.25982 0.27245 0.28056 Eigenvalues --- 0.29469 0.30211 0.31073 0.31784 0.33151 Eigenvalues --- 0.33425 0.33896 0.34388 0.34973 0.35023 Eigenvalues --- 0.35207 0.35325 0.35397 0.35420 0.35455 Eigenvalues --- 0.35512 0.35623 0.35667 0.35855 0.36025 Eigenvalues --- 0.36088 0.36665 0.37606 0.40870 0.42449 Eigenvalues --- 0.42578 0.44021 0.44699 0.45896 0.46632 Eigenvalues --- 0.47349 0.47725 0.48383 0.49607 0.50485 Eigenvalues --- 0.51193 0.51988 0.52820 0.52999 0.54576 Eigenvalues --- 0.54858 0.56673 0.58300 0.58985 0.61485 Eigenvalues --- 0.64279 0.69053 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.81980882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.17069430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 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-0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000015 0.000004 NO Predicted change in Energy=-5.679322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678165 5.265786 7.283561 2 9 0 -1.111014 8.030003 3.892768 3 9 0 3.897589 9.709772 3.962303 4 8 0 3.114817 5.645535 4.846765 5 1 0 3.305225 5.419892 3.914585 6 7 0 5.271697 7.433083 0.934580 7 7 0 4.407525 6.016290 2.458075 8 7 0 4.979576 7.079153 3.073179 9 7 0 2.051279 7.512393 8.467070 10 7 0 -0.486770 9.388458 15.400588 11 6 0 4.606371 6.279134 1.178539 12 6 0 5.483541 7.910204 2.148498 13 6 0 4.950065 7.183755 4.521717 14 6 0 3.545544 6.938747 5.042109 15 6 0 2.435116 8.036278 4.933707 16 6 0 1.072689 7.564832 4.587322 17 6 0 0.123246 8.443639 4.216087 18 6 0 0.363703 9.863861 4.398339 19 6 0 1.651384 10.255468 4.347536 20 6 0 2.672410 9.404200 4.442841 21 6 0 3.087073 7.561462 6.294308 22 6 0 2.307751 6.889519 7.353867 23 6 0 1.028129 5.482504 8.855837 24 6 0 1.325788 6.727928 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400858 6.469993 11.652986 27 6 0 0.030711 7.006955 12.875396 28 6 0 0.199845 8.375816 13.111742 29 6 0 0.742301 9.196083 12.116966 30 6 0 1.107092 8.648736 10.896918 31 6 0 -0.179919 8.936376 14.377800 32 1 0 4.258743 5.613537 0.402107 33 1 0 5.981538 8.834236 2.400724 34 1 0 0.846883 6.508619 4.651950 35 1 0 -0.458167 10.489144 4.741349 36 1 0 3.722787 8.338676 6.706017 37 1 0 0.461485 4.693819 9.328491 38 1 0 0.278806 5.404575 11.491290 39 1 0 -0.383040 6.371469 13.650056 40 1 0 0.873968 10.256038 12.302688 41 1 0 1.528072 9.277146 10.121272 42 1 0 5.324959 8.165701 4.797662 43 1 0 5.599273 6.415116 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854147 4.945042 4.232379 0.000000 5 H 3.744472 5.129944 4.330848 0.977819 0.000000 6 N 7.610533 7.060183 4.029714 4.811720 4.098827 7 N 5.594460 6.047120 4.020516 2.741240 1.921505 8 N 5.649330 6.218611 2.980167 2.945877 2.502911 9 N 2.566544 5.585003 5.341372 4.209855 5.164887 10 N 9.357857 11.604526 12.253987 11.762827 12.730161 11 C 6.846354 6.566664 4.474483 4.010244 3.149163 12 C 6.916842 6.822388 3.007255 4.245023 3.750437 13 C 4.691665 6.152104 2.793101 2.416591 2.487031 14 C 3.363036 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939588 16 C 3.594707 2.338236 3.601594 2.814480 3.168211 17 C 4.682512 1.341278 3.989131 4.144470 4.399879 18 C 5.585213 2.406953 3.564017 5.056084 5.351209 19 C 5.789463 3.576360 2.343421 4.862340 5.128882 20 C 5.117097 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996785 4.688722 2.912801 3.870842 23 C 1.715099 5.974758 7.074621 4.522555 5.441053 24 C 2.543793 6.103483 6.661277 4.951510 5.917029 25 C 3.990563 7.097473 7.702965 6.407599 7.375250 26 C 4.708875 8.058560 9.048199 7.373598 8.331921 27 C 6.083945 9.112507 10.084701 8.707703 9.671471 28 C 6.769447 9.318124 9.958162 9.179398 10.147343 29 C 6.299593 8.510697 8.758895 8.431551 9.386546 30 C 4.982652 7.372987 7.549937 7.046597 8.000637 31 C 8.200849 10.565243 11.211904 10.607806 11.575438 32 H 7.357630 6.845313 5.439170 4.589616 3.644749 33 H 7.422598 7.292275 2.747351 4.936499 4.594799 34 H 3.026721 2.593131 4.475466 2.434418 2.787916 35 H 6.189526 2.682102 4.492988 6.019791 6.367415 36 H 3.735865 5.601365 3.072202 3.328582 4.060265 37 H 2.447283 6.568864 8.109413 5.294507 6.158280 38 H 4.436490 8.158554 9.397657 7.228467 8.158793 39 H 6.782577 9.923979 11.104981 9.500522 10.454099 40 H 7.123270 8.923124 8.888347 9.048145 9.982965 41 H 4.915907 6.878547 6.613220 6.597484 7.520615 42 H 5.280938 6.500691 2.262601 3.352369 3.521168 43 H 4.705721 6.982301 3.837328 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692318 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482831 2.875965 2.439846 3.780509 11.382387 15 C 4.939945 3.754931 3.294227 3.592553 10.950863 16 C 5.567006 4.248860 4.218089 4.001603 11.076292 17 C 6.188381 5.228544 5.172233 4.759768 11.240902 18 C 6.480333 5.909393 5.551300 4.993183 11.045306 19 C 5.720209 5.397871 4.773869 4.965373 11.291296 20 C 4.790563 4.292768 3.550329 4.489894 11.404073 21 C 5.789279 4.341409 3.766943 2.407524 9.951614 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183478 2.306171 7.770789 24 C 9.307865 7.569488 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040200 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980890 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074080 2.595322 29 C 12.193005 10.809215 10.209112 4.227290 3.511381 30 C 10.865999 9.435926 8.869645 2.843752 4.834318 31 C 14.584244 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148646 3.228254 2.129892 7.348112 14.530748 34 H 5.852560 4.211134 4.460625 4.124714 11.207378 35 H 7.527439 6.992476 6.631733 5.388819 10.715956 36 H 6.043899 4.889515 4.045174 2.564759 9.716891 37 H 10.054823 8.032608 8.076627 3.348709 7.733640 38 H 11.852760 9.950854 9.786012 4.090289 5.633831 39 H 13.956590 12.179331 11.879764 5.838747 3.489605 40 H 12.511714 11.286182 10.589261 4.860619 3.493034 41 H 10.090125 8.811869 8.149827 2.474770 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152916 43 H 4.154912 2.790450 2.084614 5.115218 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680085 4.131124 2.687285 1.565048 0.000000 16 C 5.075404 5.052006 3.896610 2.591105 1.482717 17 C 5.831825 5.769943 4.997889 3.828725 2.454723 18 C 6.420095 5.923792 5.313465 4.369765 2.813793 19 C 5.880963 5.002146 4.510771 3.882127 2.425415 20 C 4.915477 3.924092 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471724 1.581687 22 C 6.617469 6.182500 3.884517 2.622742 2.681128 23 C 8.507605 8.410281 6.087728 4.796096 4.887174 24 C 8.803028 8.386423 6.042510 4.837522 4.723848 25 C 10.203482 9.658059 7.322804 6.191119 5.953960 26 C 11.288791 10.873968 8.488801 7.335699 7.193063 27 C 12.581051 12.067127 9.696147 8.585982 8.361285 28 C 12.892435 12.178956 9.888081 8.853127 8.484809 29 C 11.961974 11.113199 8.913055 7.937716 7.470607 30 C 10.597493 9.809872 7.586686 6.568782 6.139921 31 C 14.289507 13.516051 11.248591 10.248157 9.840705 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123573 5.452551 4.160393 2.760435 2.221624 35 H 7.487813 6.976941 6.342146 5.359616 3.797978 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032227 5.737961 5.863564 38 H 11.218088 10.984316 8.576776 7.390344 7.387653 39 H 13.432851 13.002704 10.603226 9.479047 9.310656 40 H 12.389241 11.395555 9.305751 8.417704 7.852795 41 H 9.921516 9.004410 6.888204 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127107 4.621815 4.560532 3.864022 23 C 4.749557 5.578029 6.285462 6.595029 6.128449 24 C 4.827625 5.531200 5.927174 6.117634 5.736734 25 C 6.067546 6.585340 6.785156 7.002185 6.782387 26 C 7.181479 7.699339 8.009346 8.322453 8.108989 27 C 8.371924 8.778170 8.951720 9.268431 9.156055 28 C 8.607281 8.896244 8.841070 9.080273 9.073092 29 C 7.711399 7.960735 7.756704 7.893844 7.915859 30 C 6.402111 6.755999 6.652870 6.765518 6.684014 31 C 9.965120 10.178169 10.037200 10.281044 10.346886 32 H 5.610215 6.297479 7.014732 6.626632 5.763081 33 H 5.521720 6.145542 6.050675 4.955826 3.930068 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351438 3.677939 2.713043 37 H 5.576286 6.349192 7.144599 7.560272 7.137608 38 H 7.277481 7.885980 8.378686 8.743474 8.450264 39 H 9.256155 9.672124 9.917090 10.284026 10.163957 40 H 8.173674 8.321148 7.930504 7.993048 8.107849 41 H 5.810680 6.126948 5.869578 5.857332 5.793982 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467980 10.897945 33 H 5.015763 6.466240 8.799935 8.613841 9.790038 34 H 2.970567 3.095088 4.331100 4.712689 6.045201 35 H 4.853013 5.237639 6.648649 6.199346 6.863560 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031200 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216832 7.364726 43 H 3.071436 4.103665 6.084772 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745113 11.370417 33 H 11.060650 12.184829 12.180478 11.044723 9.796935 34 H 7.015336 8.278861 8.687529 7.934725 6.606620 35 H 8.041283 8.861567 8.658096 7.583724 6.612728 36 H 6.244973 7.312055 7.310665 6.236731 4.949914 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769078 8.696818 7.431328 43 H 8.483102 9.704571 9.980986 9.093749 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076730 5.522963 6.069695 0.000000 35 H 9.764717 8.052937 7.048904 4.189956 0.000000 36 H 8.628129 6.888607 4.887032 3.979840 5.095568 37 H 6.626176 9.743992 9.777934 5.031110 7.448049 38 H 4.584320 11.783613 11.265971 6.951128 8.482787 39 H 2.673876 14.058050 13.157528 9.082809 9.814579 40 H 2.675496 13.214891 11.231994 8.519253 7.681326 41 H 4.599064 10.739682 8.923923 6.167839 5.861541 42 H 11.075950 5.193386 2.573586 4.777061 6.232664 43 H 11.342324 4.808169 3.534773 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585498 2.283909 0.000000 39 H 8.303457 4.712076 2.456257 0.000000 40 H 6.566184 6.320939 4.954723 4.299458 0.000000 41 H 4.166710 4.772106 4.293532 4.954556 2.478841 42 H 2.497738 7.499051 8.825652 10.684821 8.972527 43 H 3.210385 6.966717 8.492546 10.558851 9.547267 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910002932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569051079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000018 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2026 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2026 756. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001310 -0.000000201 0.000000116 2 9 -0.000000302 -0.000001769 0.000000049 3 9 -0.000001228 0.000000772 -0.000000112 4 8 0.000000976 0.000000423 0.000000057 5 1 0.000001067 0.000000495 0.000000045 6 7 0.000000049 0.000001382 -0.000000020 7 7 0.000000709 0.000001026 0.000000031 8 7 0.000000233 0.000001304 0.000000002 9 7 -0.000000027 0.000000055 -0.000000159 10 7 -0.000000908 -0.000001082 -0.000000002 11 6 0.000000634 0.000001150 0.000000011 12 6 -0.000000193 0.000001554 -0.000000089 13 6 0.000000174 0.000001371 0.000000047 14 6 0.000000288 0.000000682 0.000000048 15 6 -0.000000217 0.000000130 -0.000000020 16 6 0.000000009 -0.000000616 -0.000000027 17 6 -0.000000438 -0.000001200 0.000000030 18 6 -0.000001160 -0.000000944 -0.000000032 19 6 -0.000001346 -0.000000364 -0.000000070 20 6 -0.000000921 0.000000178 -0.000000116 21 6 0.000000014 0.000000458 0.000000003 22 6 0.000000412 0.000000087 -0.000000005 23 6 0.000001123 -0.000000593 0.000000091 24 6 0.000000446 -0.000000392 0.000000058 25 6 0.000000197 -0.000000507 0.000000028 26 6 0.000000590 -0.000000789 0.000000118 27 6 0.000000331 -0.000000788 0.000000047 28 6 -0.000000396 -0.000000782 0.000000077 29 6 -0.000000823 -0.000000646 0.000000072 30 6 -0.000000484 -0.000000361 0.000000013 31 6 -0.000000522 -0.000001092 -0.000000256 32 1 0.000000957 0.000000892 0.000000054 33 1 -0.000000661 0.000001823 -0.000000070 34 1 0.000000533 -0.000000751 0.000000048 35 1 -0.000001526 -0.000001405 -0.000000025 36 1 -0.000000409 0.000000762 -0.000000053 37 1 0.000001518 -0.000000818 0.000000121 38 1 0.000001157 -0.000000843 0.000000067 39 1 0.000000670 -0.000001102 0.000000018 40 1 -0.000001314 -0.000000526 -0.000000088 41 1 -0.000000805 -0.000000236 -0.000000045 42 1 -0.000000316 0.000001549 -0.000000054 43 1 0.000000596 0.000001712 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000064 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 69 71 147 166 DE= 3.82D-11 DEPred=-5.68D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00328 0.00644 0.01063 0.01336 Eigenvalues --- 0.01368 0.01555 0.01578 0.01753 0.01830 Eigenvalues --- 0.01906 0.01958 0.02050 0.02080 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02253 0.02294 0.02375 0.02393 Eigenvalues --- 0.02475 0.02535 0.02638 0.02675 0.03044 Eigenvalues --- 0.03617 0.04089 0.04840 0.05484 0.05623 Eigenvalues --- 0.05879 0.06264 0.06781 0.06918 0.07468 Eigenvalues --- 0.08246 0.08645 0.09307 0.10597 0.12309 Eigenvalues --- 0.13143 0.15388 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16014 0.16053 0.16094 0.16256 Eigenvalues --- 0.16834 0.17594 0.19626 0.21041 0.21181 Eigenvalues --- 0.22018 0.22626 0.22917 0.23508 0.23895 Eigenvalues --- 0.24000 0.24707 0.24809 0.24972 0.25024 Eigenvalues --- 0.25647 0.25712 0.25982 0.27222 0.28086 Eigenvalues --- 0.29536 0.30221 0.31085 0.31783 0.33151 Eigenvalues --- 0.33415 0.33894 0.34393 0.34976 0.35034 Eigenvalues --- 0.35215 0.35342 0.35396 0.35416 0.35452 Eigenvalues --- 0.35485 0.35621 0.35669 0.35856 0.36023 Eigenvalues --- 0.36079 0.36658 0.37715 0.40785 0.42354 Eigenvalues --- 0.42580 0.43989 0.44718 0.45898 0.46633 Eigenvalues --- 0.47438 0.47689 0.48390 0.49692 0.50496 Eigenvalues --- 0.51314 0.51991 0.52813 0.52992 0.54628 Eigenvalues --- 0.54900 0.56668 0.58301 0.59047 0.61464 Eigenvalues --- 0.64278 0.69174 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.16047026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27226 0.72774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 -0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 -0.00000 0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 -0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 -0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 -0.00000 0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 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0.00000 3.10437 D55 -2.48432 0.00000 0.00000 0.00000 0.00001 -2.48432 D56 0.53081 0.00000 0.00000 0.00000 0.00000 0.53082 D57 1.25487 0.00000 0.00001 0.00000 0.00001 1.25487 D58 -2.01318 0.00000 0.00000 0.00000 0.00001 -2.01318 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 -0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 0.00000 -0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 -0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 -0.00000 -0.00000 -0.00000 2.66662 D73 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0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 -0.00000 0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000012 0.000004 NO Predicted change in Energy=-1.820919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678185 5.265779 7.283567 2 9 0 -1.111019 8.030010 3.892800 3 9 0 3.897585 9.709769 3.962291 4 8 0 3.114819 5.645534 4.846762 5 1 0 3.305222 5.419892 3.914581 6 7 0 5.271695 7.433081 0.934573 7 7 0 4.407518 6.016292 2.458068 8 7 0 4.979574 7.079152 3.073172 9 7 0 2.051284 7.512392 8.467069 10 7 0 -0.486793 9.388466 15.400574 11 6 0 4.606365 6.279134 1.178533 12 6 0 5.483542 7.910201 2.148491 13 6 0 4.950066 7.183754 4.521710 14 6 0 3.545546 6.938745 5.042107 15 6 0 2.435119 8.036278 4.933711 16 6 0 1.072689 7.564833 4.587335 17 6 0 0.123244 8.443642 4.216109 18 6 0 0.363705 9.863864 4.398364 19 6 0 1.651386 10.255469 4.347550 20 6 0 2.672411 9.404199 4.442843 21 6 0 3.087082 7.561459 6.294308 22 6 0 2.307762 6.889516 7.353868 23 6 0 1.028145 5.482498 8.855840 24 6 0 1.325796 6.727925 9.335111 25 6 0 0.937908 7.282066 10.646775 26 6 0 0.400854 6.469995 11.652982 27 6 0 0.030700 7.006958 12.875389 28 6 0 0.199834 8.375820 13.111734 29 6 0 0.742296 9.196085 12.116960 30 6 0 1.107093 8.648736 10.896914 31 6 0 -0.179937 8.936382 14.377789 32 1 0 4.258733 5.613539 0.402101 33 1 0 5.981542 8.834231 2.400716 34 1 0 0.846883 6.508621 4.651963 35 1 0 -0.458161 10.489148 4.741382 36 1 0 3.722798 8.338672 6.706016 37 1 0 0.461506 4.693810 9.328496 38 1 0 0.278802 5.404576 11.491286 39 1 0 -0.383056 6.371474 13.650047 40 1 0 0.873963 10.256040 12.302680 41 1 0 1.528077 9.277144 10.121270 42 1 0 5.324960 8.165701 4.797654 43 1 0 5.599276 6.415115 4.949509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975421 5.283232 0.000000 4 O 2.854146 4.945045 4.232378 0.000000 5 H 3.744471 5.129949 4.330845 0.977819 0.000000 6 N 7.610535 7.060204 4.029711 4.811722 4.098828 7 N 5.594458 6.047129 4.020509 2.741239 1.921504 8 N 5.649328 6.218620 2.980164 2.945878 2.502912 9 N 2.566544 5.584981 5.341378 4.209856 5.164887 10 N 9.357857 11.604479 12.253992 11.762827 12.730161 11 C 6.846354 6.566680 4.474476 4.010245 3.149163 12 C 6.916843 6.822404 3.007254 4.245025 3.750438 13 C 4.691661 6.152108 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710853 3.695759 2.425497 2.487008 2.939588 16 C 3.594710 2.338236 3.601592 2.814481 3.168213 17 C 4.682515 1.341278 3.989129 4.144472 4.399883 18 C 5.585217 2.406954 3.564017 5.056086 5.351211 19 C 5.789466 3.576359 2.343421 4.862340 5.128882 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859098 3.272683 2.401443 3.208893 22 C 1.742937 4.996777 4.688727 2.912801 3.870842 23 C 1.715099 5.974747 7.074626 4.522554 5.441052 24 C 2.543793 6.103461 6.661282 4.951510 5.917028 25 C 3.990563 7.097443 7.702970 6.407599 7.375249 26 C 4.708875 8.058525 9.048204 7.373600 8.331922 27 C 6.083945 9.112467 10.084706 8.707704 9.671471 28 C 6.769447 9.318082 9.958167 9.179399 10.147343 29 C 6.299593 8.510658 8.758900 8.431551 9.386545 30 C 4.982652 7.372954 7.549942 7.046596 8.000636 31 C 8.200849 10.565198 11.211909 10.607807 11.575437 32 H 7.357631 6.845331 5.439162 4.589616 3.644749 33 H 7.422598 7.292291 2.747355 4.936500 4.594800 34 H 3.026724 2.593132 4.475465 2.434420 2.787919 35 H 6.189528 2.682103 4.492988 6.019791 6.367418 36 H 3.735864 5.601361 3.072212 3.328582 4.060265 37 H 2.447283 6.568855 8.109417 5.294506 6.158279 38 H 4.436490 8.158523 9.397662 7.228469 8.158794 39 H 6.782577 9.923938 11.104986 9.500524 10.454100 40 H 7.123270 8.923085 8.888351 9.048145 9.982963 41 H 4.915907 6.878518 6.613225 6.597482 7.520613 42 H 5.280935 6.500692 2.262604 3.352369 3.521168 43 H 4.705715 6.982304 3.837329 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152779 0.000000 10 N 15.692321 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201602 14.609856 13 C 3.610147 2.432271 1.452609 4.906811 12.360012 14 C 4.482833 2.875964 2.439846 3.780510 11.382388 15 C 4.939951 3.754931 3.294228 3.592548 10.950855 16 C 5.567017 4.248863 4.218094 4.001591 11.076271 17 C 6.188398 5.228551 5.172241 4.759750 11.240867 18 C 6.480349 5.909398 5.551306 4.993166 11.045270 19 C 5.720220 5.397872 4.773872 4.965363 11.291274 20 C 4.790568 4.292766 3.550329 4.489891 11.404065 21 C 5.789281 4.341409 3.766943 2.407524 9.951614 22 C 7.091383 5.398180 5.049643 1.301142 8.877149 23 C 9.195595 7.255108 7.183477 2.306171 7.770789 24 C 9.307868 7.569488 7.258466 1.376669 6.866863 25 C 10.636324 8.983056 8.586949 2.458409 5.391225 26 C 11.812575 10.040201 9.744172 3.736383 4.832167 27 C 13.047325 11.342774 10.980893 4.875604 3.509407 28 C 13.224817 11.694981 11.193748 5.074081 2.595322 29 C 12.193007 10.809214 10.209114 4.227289 3.511381 30 C 10.866001 9.435925 8.869647 2.843751 4.834318 31 C 14.584247 13.101580 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177895 33 H 2.148647 3.228254 2.129892 7.348117 14.530755 34 H 5.852570 4.211138 4.460630 4.124703 11.207357 35 H 7.527456 6.992482 6.631738 5.388797 10.715909 36 H 6.043901 4.889514 4.045174 2.564762 9.716896 37 H 10.054824 8.032606 8.076625 3.348709 7.733640 38 H 11.852764 9.950856 9.786016 4.090290 5.633831 39 H 13.956594 12.179333 11.879768 5.838747 3.489605 40 H 12.511715 11.286180 10.589262 4.860618 3.493034 41 H 10.090126 8.811867 8.149827 2.474768 5.651827 42 H 3.932298 3.306859 2.067297 4.960682 12.152923 43 H 4.154910 2.790452 2.084614 5.115221 12.454148 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615600 1.517734 0.000000 15 C 4.680088 4.131129 2.687285 1.565048 0.000000 16 C 5.075413 5.052015 3.896611 2.591105 1.482718 17 C 5.831838 5.769956 4.997892 3.828726 2.454723 18 C 6.420106 5.923805 5.313466 4.369765 2.813793 19 C 5.880969 5.002155 4.510771 3.882126 2.425414 20 C 4.915478 3.924097 3.181872 2.683271 1.472572 21 C 5.488509 4.801296 2.599130 1.471724 1.581686 22 C 6.617470 6.182502 3.884517 2.622742 2.681127 23 C 8.507605 8.410282 6.087727 4.796096 4.887174 24 C 8.803028 8.386425 6.042511 4.837522 4.723844 25 C 10.203482 9.658063 7.322807 6.191119 5.953955 26 C 11.288793 10.873972 8.488806 7.335700 7.193058 27 C 12.581052 12.067132 9.696152 8.585983 8.361279 28 C 12.892436 12.178960 9.888086 8.853127 8.484801 29 C 11.961973 11.113203 8.913059 7.937716 7.470600 30 C 10.597492 9.809875 7.586688 6.568782 6.139914 31 C 14.289507 13.516056 11.248597 10.248158 9.840697 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878651 4.062497 4.430565 34 H 5.123581 5.452560 4.160395 2.760436 2.221624 35 H 7.487826 6.976954 6.342145 5.359615 3.797978 36 H 5.964517 4.904574 2.758843 2.181698 2.211476 37 H 9.279818 9.333729 7.032225 5.737960 5.863564 38 H 11.218090 10.984321 8.576782 7.390346 7.387649 39 H 13.432852 13.002710 10.603232 9.479048 9.310650 40 H 12.389240 11.395558 9.305754 8.417704 7.852787 41 H 9.921515 9.004412 6.888205 5.944425 5.410475 42 H 4.144099 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038868 3.620605 2.644913 22 C 3.104056 4.127100 4.621808 4.560528 3.864022 23 C 4.749552 5.578022 6.285456 6.595026 6.128450 24 C 4.827614 5.531183 5.927158 6.117625 5.736732 25 C 6.067531 6.585316 6.785133 7.002172 6.782383 26 C 7.181463 7.699314 8.009321 8.322439 8.108985 27 C 8.371906 8.778140 8.951691 9.268413 9.156049 28 C 8.607262 8.896213 8.841038 9.080254 9.073085 29 C 7.711381 7.960705 7.756674 7.893825 7.915852 30 C 6.402095 6.755973 6.652843 6.765502 6.684009 31 C 9.965099 10.178135 10.037166 10.281023 10.346878 32 H 5.610223 6.297493 7.014743 6.626638 5.763082 33 H 5.521731 6.145557 6.050689 4.955838 3.930076 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351435 3.677938 2.713045 37 H 5.576283 6.349186 7.144595 7.560271 7.137610 38 H 7.277467 7.885957 8.378664 8.743462 8.450261 39 H 9.256137 9.672094 9.917061 10.284009 10.163951 40 H 8.173655 8.321117 7.930472 7.993028 8.107841 41 H 5.810665 6.126924 5.869553 5.857317 5.793977 42 H 4.299661 5.241497 5.259016 4.250279 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897945 33 H 5.015766 6.466243 8.799937 8.613845 9.790043 34 H 2.970565 3.095083 4.331094 4.712677 6.045186 35 H 4.853008 5.237630 6.648640 6.199326 6.863530 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216834 7.364730 43 H 3.071434 4.103664 6.084771 6.131393 7.412070 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745112 11.370416 33 H 11.060656 12.184836 12.180484 11.044728 9.796940 34 H 7.015320 8.278843 8.687511 7.934707 6.606604 35 H 8.041251 8.861529 8.658054 7.583683 6.612693 36 H 6.244977 7.312059 7.310669 6.236734 4.949917 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609167 9.727367 9.769083 8.696823 7.431332 43 H 8.483110 9.704580 9.980994 9.093755 7.780770 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076709 5.522972 6.069704 0.000000 35 H 9.764672 8.052951 7.048918 4.189956 0.000000 36 H 8.628134 6.888608 4.887035 3.979838 5.095563 37 H 6.626176 9.743992 9.777936 5.031105 7.448043 38 H 4.584320 11.783614 11.265978 6.951114 8.482759 39 H 2.673876 14.058049 13.157535 9.082791 9.814540 40 H 2.675496 13.214888 11.231999 8.519235 7.681284 41 H 4.599064 10.739680 8.923927 6.167825 5.861509 42 H 11.075957 5.193386 2.573586 4.777061 6.232661 43 H 11.342334 4.808170 3.534769 4.762616 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585502 2.283907 0.000000 39 H 8.303461 4.712074 2.456257 0.000000 40 H 6.566187 6.320940 4.954723 4.299458 0.000000 41 H 4.166712 4.772108 4.293533 4.954555 2.478841 42 H 2.497736 7.499049 8.825658 10.684828 8.972531 43 H 3.210382 6.966714 8.492555 10.558862 9.547272 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913172716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572220817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000014 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2782 1329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001162 -0.000000177 0.000000045 2 9 -0.000000285 -0.000001811 -0.000000046 3 9 -0.000001137 0.000000822 0.000000014 4 8 0.000000946 0.000000428 0.000000094 5 1 0.000001102 0.000000477 0.000000020 6 7 -0.000000021 0.000001429 -0.000000053 7 7 0.000000862 0.000000987 0.000000049 8 7 0.000000199 0.000001316 -0.000000036 9 7 0.000000104 -0.000000048 0.000000012 10 7 -0.000000808 -0.000001124 -0.000000045 11 6 0.000000642 0.000001093 0.000000021 12 6 -0.000000227 0.000001569 0.000000003 13 6 0.000000159 0.000001358 0.000000016 14 6 0.000000369 0.000000749 0.000000041 15 6 -0.000000329 0.000000064 -0.000000038 16 6 -0.000000018 -0.000000616 0.000000035 17 6 -0.000000393 -0.000001052 0.000000014 18 6 -0.000001181 -0.000001093 -0.000000113 19 6 -0.000001382 -0.000000338 -0.000000073 20 6 -0.000000948 0.000000174 -0.000000073 21 6 0.000000023 0.000000436 0.000000044 22 6 0.000000399 0.000000088 -0.000000007 23 6 0.000001067 -0.000000518 0.000000083 24 6 0.000000482 -0.000000353 0.000000028 25 6 0.000000170 -0.000000513 0.000000027 26 6 0.000000638 -0.000000762 0.000000037 27 6 0.000000369 -0.000000936 0.000000033 28 6 -0.000000332 -0.000000844 -0.000000028 29 6 -0.000000765 -0.000000567 -0.000000054 30 6 -0.000000542 -0.000000438 -0.000000058 31 6 -0.000000669 -0.000000942 0.000000069 32 1 0.000000971 0.000000877 0.000000032 33 1 -0.000000691 0.000001848 -0.000000083 34 1 0.000000538 -0.000000766 0.000000047 35 1 -0.000001519 -0.000001387 -0.000000082 36 1 -0.000000412 0.000000793 -0.000000063 37 1 0.000001490 -0.000000808 0.000000104 38 1 0.000001169 -0.000000842 0.000000077 39 1 0.000000695 -0.000001115 0.000000076 40 1 -0.000001323 -0.000000486 -0.000000063 41 1 -0.000000847 -0.000000224 -0.000000051 42 1 -0.000000316 0.000001553 -0.000000051 43 1 0.000000593 0.000001703 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000053 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 71 147 167 DE= -2.96D-11 DEPred=-1.82D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00293 0.00387 0.00646 0.01063 0.01326 Eigenvalues --- 0.01367 0.01549 0.01581 0.01748 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02249 0.02294 0.02366 0.02392 Eigenvalues --- 0.02473 0.02535 0.02639 0.02677 0.03120 Eigenvalues --- 0.03619 0.04156 0.04720 0.05457 0.05609 Eigenvalues --- 0.05878 0.06264 0.06732 0.06913 0.07389 Eigenvalues --- 0.08204 0.08536 0.09264 0.10589 0.12277 Eigenvalues --- 0.13152 0.15219 0.15853 0.15871 0.15998 Eigenvalues --- 0.16004 0.16008 0.16028 0.16084 0.16248 Eigenvalues --- 0.16814 0.17585 0.19453 0.20923 0.21157 Eigenvalues --- 0.22016 0.22574 0.22918 0.23391 0.23891 Eigenvalues --- 0.23994 0.24669 0.24785 0.24964 0.25016 Eigenvalues --- 0.25566 0.25726 0.25982 0.27144 0.28000 Eigenvalues --- 0.29454 0.30179 0.31068 0.31730 0.33147 Eigenvalues --- 0.33402 0.33880 0.34364 0.34975 0.35020 Eigenvalues --- 0.35199 0.35306 0.35394 0.35406 0.35436 Eigenvalues --- 0.35460 0.35615 0.35667 0.35825 0.36016 Eigenvalues --- 0.36071 0.36660 0.37555 0.40692 0.42259 Eigenvalues --- 0.42576 0.43957 0.44647 0.45893 0.46625 Eigenvalues --- 0.47218 0.47691 0.48384 0.49476 0.50490 Eigenvalues --- 0.50890 0.51970 0.52793 0.52902 0.54553 Eigenvalues --- 0.54804 0.56665 0.58292 0.58964 0.61454 Eigenvalues --- 0.64276 0.68968 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.98494544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92795066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 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1.24679 D78 -1.90955 -0.00000 0.00000 -0.00002 -0.00002 -1.90957 D79 -2.69606 -0.00000 0.00000 -0.00002 -0.00002 -2.69608 D80 0.43077 -0.00000 0.00000 -0.00002 -0.00002 0.43075 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95242 0.00000 0.00000 0.00002 0.00002 -2.95240 D86 0.18990 0.00000 0.00000 0.00002 0.00002 0.18991 D87 0.20054 0.00000 0.00000 0.00002 0.00002 0.20055 D88 -2.94034 -0.00000 0.00000 0.00001 0.00001 -2.94032 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.319536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678137 5.265798 7.283555 2 9 0 -1.111004 8.029994 3.892711 3 9 0 3.897596 9.709778 3.962325 4 8 0 3.114812 5.645538 4.846770 5 1 0 3.305229 5.419891 3.914592 6 7 0 5.271696 7.433085 0.934591 7 7 0 4.407538 6.016285 2.458086 8 7 0 4.979579 7.079153 3.073190 9 7 0 2.051269 7.512397 8.467071 10 7 0 -0.486731 9.388444 15.400612 11 6 0 4.606381 6.279130 1.178551 12 6 0 5.483536 7.910208 2.148509 13 6 0 4.950063 7.183756 4.521727 14 6 0 3.545539 6.938750 5.042114 15 6 0 2.435110 8.036281 4.933703 16 6 0 1.072689 7.564831 4.587303 17 6 0 0.123250 8.443634 4.216047 18 6 0 0.363701 9.863857 4.398295 19 6 0 1.651382 10.255469 4.347511 20 6 0 2.672407 9.404202 4.442837 21 6 0 3.087060 7.561467 6.294308 22 6 0 2.307735 6.889525 7.353865 23 6 0 1.028106 5.482514 8.855833 24 6 0 1.325776 6.727933 9.335111 25 6 0 0.937903 7.282068 10.646782 26 6 0 0.400863 6.469991 11.652992 27 6 0 0.030726 7.006949 12.875407 28 6 0 0.199862 8.375809 13.111756 29 6 0 0.742311 9.196079 12.116979 30 6 0 1.107091 8.648737 10.896925 31 6 0 -0.179890 8.936365 14.377819 32 1 0 4.258759 5.613529 0.402119 33 1 0 5.981524 8.834245 2.400734 34 1 0 0.846884 6.508618 4.651934 35 1 0 -0.458176 10.489141 4.741286 36 1 0 3.722771 8.338683 6.706019 37 1 0 0.461457 4.693830 9.328485 38 1 0 0.278811 5.404573 11.491293 39 1 0 -0.383019 6.371461 13.650068 40 1 0 0.873980 10.256034 12.302703 41 1 0 1.528065 9.277149 10.121279 42 1 0 5.324957 8.165702 4.797674 43 1 0 5.599268 6.415116 4.949531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975410 5.283237 0.000000 4 O 2.854148 4.945036 4.232380 0.000000 5 H 3.744473 5.129934 4.330855 0.977819 0.000000 6 N 7.610529 7.060144 4.029721 4.811717 4.098824 7 N 5.594462 6.047105 4.020531 2.741241 1.921505 8 N 5.649331 6.218594 2.980174 2.945877 2.502910 9 N 2.566544 5.585038 5.341362 4.209854 5.164887 10 N 9.357857 11.604606 12.253979 11.762825 12.730162 11 C 6.846352 6.566634 4.474497 4.010243 3.149161 12 C 6.916839 6.822356 3.007255 4.245020 3.750434 13 C 4.691668 6.152098 2.793099 2.416591 2.487029 14 C 3.363037 4.918875 2.994743 1.376983 1.906826 15 C 3.710848 3.695758 2.425496 2.487007 2.939590 16 C 3.594704 2.338236 3.601596 2.814476 3.168208 17 C 4.682513 1.341278 3.989133 4.144466 4.399873 18 C 5.585215 2.406953 3.564018 5.056082 5.351205 19 C 5.789463 3.576361 2.343421 4.862340 5.128883 20 C 5.117093 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859107 3.272668 2.401442 3.208893 22 C 1.742937 4.996802 4.688713 2.912800 3.870842 23 C 1.715099 5.974782 7.074614 4.522555 5.441054 24 C 2.543793 6.103521 6.661268 4.951509 5.917029 25 C 3.990563 7.097526 7.702956 6.407598 7.375250 26 C 4.708874 8.058617 9.048189 7.373596 8.331919 27 C 6.083945 9.112573 10.084692 8.707700 9.671469 28 C 6.769446 9.318195 9.958153 9.179397 10.147344 29 C 6.299593 8.510764 8.758886 8.431551 9.386548 30 C 4.982651 7.373046 7.549928 7.046597 8.000639 31 C 8.200849 10.565320 11.211895 10.607805 11.575438 32 H 7.357628 6.845282 5.439187 4.589614 3.644748 33 H 7.422593 7.292240 2.747340 4.936495 4.594795 34 H 3.026717 2.593130 4.475470 2.434414 2.787913 35 H 6.189530 2.682101 4.492988 6.019790 6.367412 36 H 3.735867 5.601372 3.072185 3.328581 4.060265 37 H 2.447284 6.568886 8.109406 5.294508 6.158282 38 H 4.436489 8.158607 9.397647 7.228462 8.158789 39 H 6.782577 9.924047 11.104972 9.500519 10.454097 40 H 7.123270 8.923193 8.888339 9.048146 9.982968 41 H 4.915907 6.878600 6.613211 6.597485 7.520619 42 H 5.280941 6.500689 2.262595 3.352369 3.521167 43 H 4.705727 6.982295 3.837325 2.602946 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192417 6.625576 6.152776 0.000000 10 N 15.692313 14.241991 13.681327 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201593 14.609843 13 C 3.610147 2.432270 1.452609 4.906806 12.359996 14 C 4.482827 2.875967 2.439845 3.780508 11.382385 15 C 4.939936 3.754935 3.294226 3.592559 10.950876 16 C 5.566985 4.248856 4.218081 4.001621 11.076326 17 C 6.188349 5.228534 5.172220 4.759797 11.240963 18 C 6.480302 5.909386 5.551289 4.993215 11.045372 19 C 5.720188 5.397870 4.773863 4.965393 11.291338 20 C 4.790553 4.292772 3.550327 4.489900 11.404089 21 C 5.789273 4.341411 3.766942 2.407524 9.951613 22 C 7.091375 5.398182 5.049642 1.301142 8.877149 23 C 9.195589 7.255111 7.183478 2.306171 7.770789 24 C 9.307860 7.569489 7.258463 1.376669 6.866863 25 C 10.636316 8.983057 8.586944 2.458409 5.391224 26 C 11.812565 10.040199 9.744163 3.736381 4.832167 27 C 13.047316 11.342772 10.980884 4.875602 3.509407 28 C 13.224810 11.694981 11.193740 5.074080 2.595322 29 C 12.193001 10.809218 10.209110 4.227290 3.511381 30 C 10.865995 9.435929 8.869644 2.843753 4.834318 31 C 14.584240 13.101580 12.564394 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177900 33 H 2.148646 3.228254 2.129892 7.348104 14.530736 34 H 5.852542 4.211130 4.460618 4.124729 11.207408 35 H 7.527406 6.992469 6.631722 5.388859 10.716044 36 H 6.043894 4.889516 4.045173 2.564756 9.716885 37 H 10.054819 8.032610 8.076627 3.348709 7.733640 38 H 11.852752 9.950849 9.786005 4.090287 5.633831 39 H 13.956583 12.179328 11.879757 5.838746 3.489605 40 H 12.511712 11.286185 10.589260 4.860620 3.493034 41 H 10.090123 8.811874 8.149827 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960677 12.152905 43 H 4.154914 2.790445 2.084614 5.115213 12.454122 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615593 1.517734 0.000000 15 C 4.680082 4.131114 2.687287 1.565049 0.000000 16 C 5.075392 5.051987 3.896607 2.591103 1.482717 17 C 5.831803 5.769915 4.997885 3.828723 2.454722 18 C 6.420075 5.923765 5.313463 4.369765 2.813793 19 C 5.880952 5.002125 4.510772 3.882129 2.425416 20 C 4.915475 3.924080 3.181873 2.683271 1.472571 21 C 5.488506 4.801288 2.599132 1.471723 1.581687 22 C 6.617467 6.182495 3.884517 2.622742 2.681130 23 C 8.507603 8.410277 6.087729 4.796097 4.887176 24 C 8.803026 8.386417 6.042507 4.837521 4.723853 25 C 10.203481 9.658053 7.322799 6.191117 5.953968 26 C 11.288788 10.873959 8.488793 7.335696 7.193071 27 C 12.581049 12.067119 9.696138 8.585979 8.361295 28 C 12.892435 12.178949 9.888073 8.853125 8.484820 29 C 11.961975 11.113194 8.913050 7.937716 7.470619 30 C 10.597494 9.809867 7.586682 6.568782 6.139931 31 C 14.289506 13.516044 11.248582 10.248155 9.840717 32 H 1.080144 3.134436 4.462587 4.877955 5.452584 33 H 3.148550 1.079562 2.878653 4.062489 4.430545 34 H 5.123561 5.452535 4.160390 2.760434 2.221623 35 H 7.487791 6.976914 6.342147 5.359618 3.797980 36 H 5.964514 4.904567 2.758846 2.181697 2.211475 37 H 9.279817 9.333725 7.032228 5.737961 5.863565 38 H 11.218082 10.984307 8.576767 7.390340 7.387659 39 H 13.432847 13.002695 10.603216 9.479043 9.310666 40 H 12.389243 11.395550 9.305747 8.417705 7.852808 41 H 9.921519 9.004406 6.888203 5.944428 5.410492 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901873 3.177172 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640373 3.725796 4.038880 3.620612 2.644911 22 C 3.104069 4.127122 4.621830 4.560541 3.864022 23 C 4.749566 5.578047 6.285479 6.595039 6.128450 24 C 4.827642 5.531231 5.927205 6.117653 5.736739 25 C 6.067570 6.585381 6.785200 7.002212 6.782395 26 C 7.181503 7.699383 8.009391 8.322481 8.108998 27 C 8.371952 8.778220 8.951773 9.268464 9.156066 28 C 8.607312 8.896298 8.841128 9.080310 9.073105 29 C 7.711429 7.960787 7.756762 7.893880 7.915873 30 C 6.402138 6.756045 6.652920 6.765550 6.684026 31 C 9.965153 10.178227 10.037263 10.281084 10.346901 32 H 5.610204 6.297458 7.014712 6.626623 5.763082 33 H 5.521699 6.145511 6.050643 4.955799 3.930049 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378073 4.351448 3.677944 2.713040 37 H 5.576294 6.349207 7.144614 7.560281 7.137609 38 H 7.277502 7.886019 8.378726 8.743498 8.450270 39 H 9.256183 9.672175 9.917143 10.284059 10.163968 40 H 8.173705 8.321202 7.930565 7.993087 8.107864 41 H 5.810704 6.126991 5.869627 5.857364 5.793994 42 H 4.299661 5.241497 5.259020 4.250285 2.948866 43 H 4.684332 5.885546 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315476 7.332219 9.050943 9.467979 10.897946 33 H 5.015756 6.466233 8.799929 8.613833 9.790029 34 H 2.970568 3.095094 4.331108 4.712704 6.045222 35 H 4.853025 5.237659 6.648673 6.199387 6.863617 36 H 1.085218 2.126520 4.476676 3.905410 4.939791 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474342 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216829 7.364721 43 H 3.071438 4.103666 6.084773 6.131386 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243897 13.624967 12.745117 11.370420 33 H 11.060640 12.184818 12.180467 11.044713 9.796927 34 H 7.015358 8.278886 8.687556 7.934751 6.606643 35 H 8.041343 8.861637 8.658173 7.583800 6.612794 36 H 6.244968 7.312049 7.310659 6.236726 4.949910 37 H 2.926047 4.256372 5.285692 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609153 9.727351 9.769069 8.696812 7.431324 43 H 8.483090 9.704557 9.980973 9.093739 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469374 4.163579 0.000000 34 H 10.076759 5.522953 6.069677 0.000000 35 H 9.764801 8.052915 7.048872 4.189956 0.000000 36 H 8.628123 6.888606 4.887026 3.979840 5.095583 37 H 6.626175 9.743991 9.777930 5.031117 7.448070 38 H 4.584320 11.783609 11.265960 6.951148 8.482840 39 H 2.673876 14.058048 13.157516 9.082835 9.814649 40 H 2.675495 13.214896 11.231985 8.519279 7.681407 41 H 4.599064 10.739686 8.923916 6.167860 5.861604 42 H 11.075940 5.193387 2.573587 4.777060 6.232670 43 H 11.342309 4.808166 3.534780 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283912 0.000000 39 H 8.303451 4.712076 2.456257 0.000000 40 H 6.566180 6.320938 4.954723 4.299459 0.000000 41 H 4.166707 4.772105 4.293532 4.954556 2.478842 42 H 2.497739 7.499051 8.825642 10.684810 8.972522 43 H 3.210389 6.966718 8.492533 10.558835 9.547258 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904330719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563378978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000035 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000000339 0.000000144 2 9 -0.000000174 -0.000001735 0.000000137 3 9 -0.000001187 0.000000752 -0.000000208 4 8 0.000001015 0.000000377 0.000000082 5 1 0.000001059 0.000000538 0.000000047 6 7 0.000000072 0.000001384 -0.000000060 7 7 0.000000657 0.000001132 0.000000013 8 7 0.000000188 0.000001291 -0.000000015 9 7 -0.000000032 0.000000089 0.000000011 10 7 -0.000000959 -0.000001047 0.000000023 11 6 0.000000612 0.000001097 0.000000013 12 6 -0.000000122 0.000001506 -0.000000011 13 6 0.000000197 0.000001350 0.000000030 14 6 0.000000361 0.000000615 -0.000000037 15 6 -0.000000042 0.000000077 0.000000062 16 6 -0.000000058 -0.000000656 -0.000000091 17 6 -0.000000703 -0.000001103 -0.000000076 18 6 -0.000001018 -0.000000849 0.000000044 19 6 -0.000001469 -0.000000552 -0.000000042 20 6 -0.000000993 0.000000446 -0.000000138 21 6 0.000000021 0.000000466 -0.000000061 22 6 0.000000315 0.000000058 0.000000022 23 6 0.000001170 -0.000000541 0.000000054 24 6 0.000000440 -0.000000422 -0.000000016 25 6 0.000000240 -0.000000499 0.000000019 26 6 0.000000542 -0.000000784 0.000000150 27 6 0.000000346 -0.000000693 0.000000070 28 6 -0.000000430 -0.000000755 0.000000114 29 6 -0.000000889 -0.000000693 0.000000153 30 6 -0.000000434 -0.000000349 0.000000065 31 6 -0.000000436 -0.000001193 -0.000000432 32 1 0.000000942 0.000000893 0.000000038 33 1 -0.000000646 0.000001822 -0.000000069 34 1 0.000000523 -0.000000829 0.000000037 35 1 -0.000001501 -0.000001451 0.000000002 36 1 -0.000000376 0.000000810 -0.000000025 37 1 0.000001552 -0.000000797 0.000000082 38 1 0.000001151 -0.000000830 0.000000079 39 1 0.000000678 -0.000001095 -0.000000008 40 1 -0.000001323 -0.000000547 -0.000000106 41 1 -0.000000818 -0.000000237 -0.000000055 42 1 -0.000000319 0.000001571 -0.000000041 43 1 0.000000593 0.000001720 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000111 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 69 71 147 168 DE= -1.82D-12 DEPred=-2.32D-11 R= 7.84D-02 Trust test= 7.84D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00357 0.00644 0.01069 0.01354 Eigenvalues --- 0.01366 0.01550 0.01578 0.01756 0.01830 Eigenvalues --- 0.01907 0.01957 0.02050 0.02080 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02202 0.02212 Eigenvalues --- 0.02222 0.02254 0.02295 0.02382 0.02392 Eigenvalues --- 0.02478 0.02536 0.02636 0.02670 0.03019 Eigenvalues --- 0.03615 0.04161 0.04866 0.05529 0.05621 Eigenvalues --- 0.05881 0.06263 0.06773 0.06916 0.07446 Eigenvalues --- 0.08243 0.08738 0.09318 0.10581 0.12306 Eigenvalues --- 0.13156 0.15397 0.15856 0.15874 0.15999 Eigenvalues --- 0.16008 0.16013 0.16060 0.16101 0.16257 Eigenvalues --- 0.16831 0.17611 0.19597 0.21094 0.21280 Eigenvalues --- 0.22018 0.22623 0.22916 0.23652 0.23895 Eigenvalues --- 0.24027 0.24740 0.24826 0.24987 0.25033 Eigenvalues --- 0.25710 0.25789 0.25980 0.27236 0.28072 Eigenvalues --- 0.29650 0.30217 0.31087 0.32009 0.33156 Eigenvalues --- 0.33386 0.33889 0.34410 0.34975 0.35028 Eigenvalues --- 0.35212 0.35336 0.35398 0.35421 0.35454 Eigenvalues --- 0.35500 0.35619 0.35670 0.35896 0.36021 Eigenvalues --- 0.36073 0.36673 0.38006 0.40810 0.42395 Eigenvalues --- 0.42581 0.43867 0.44773 0.45898 0.46632 Eigenvalues --- 0.47596 0.47708 0.48384 0.49771 0.50495 Eigenvalues --- 0.51967 0.52063 0.52835 0.53140 0.54654 Eigenvalues --- 0.55344 0.56734 0.58327 0.59474 0.61518 Eigenvalues --- 0.64321 0.69141 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.90482864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34057 0.65943 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 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 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0.00906 0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000020 0.000004 NO Predicted change in Energy=-5.632901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678167 5.265786 7.283562 2 9 0 -1.111015 8.030004 3.892769 3 9 0 3.897588 9.709772 3.962301 4 8 0 3.114817 5.645535 4.846765 5 1 0 3.305224 5.419892 3.914585 6 7 0 5.271697 7.433082 0.934579 7 7 0 4.407526 6.016290 2.458075 8 7 0 4.979576 7.079153 3.073179 9 7 0 2.051279 7.512393 8.467069 10 7 0 -0.486770 9.388458 15.400588 11 6 0 4.606372 6.279133 1.178539 12 6 0 5.483541 7.910203 2.148497 13 6 0 4.950065 7.183755 4.521716 14 6 0 3.545544 6.938747 5.042109 15 6 0 2.435116 8.036278 4.933707 16 6 0 1.072689 7.564832 4.587323 17 6 0 0.123245 8.443639 4.216088 18 6 0 0.363702 9.863861 4.398341 19 6 0 1.651384 10.255468 4.347537 20 6 0 2.672409 9.404200 4.442840 21 6 0 3.087073 7.561462 6.294308 22 6 0 2.307752 6.889519 7.353867 23 6 0 1.028130 5.482504 8.855837 24 6 0 1.325789 6.727928 9.335110 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400857 6.469994 11.652986 27 6 0 0.030710 7.006955 12.875395 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742302 9.196083 12.116966 30 6 0 1.107093 8.648736 10.896918 31 6 0 -0.179920 8.936376 14.377800 32 1 0 4.258744 5.613536 0.402107 33 1 0 5.981538 8.834236 2.400723 34 1 0 0.846883 6.508619 4.651951 35 1 0 -0.458167 10.489145 4.741351 36 1 0 3.722788 8.338676 6.706017 37 1 0 0.461487 4.693818 9.328492 38 1 0 0.278804 5.404575 11.491289 39 1 0 -0.383043 6.371470 13.650055 40 1 0 0.873969 10.256038 12.302688 41 1 0 1.528073 9.277146 10.121273 42 1 0 5.324958 8.165702 4.797661 43 1 0 5.599273 6.415116 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975417 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129944 4.330848 0.977819 0.000000 6 N 7.610533 7.060185 4.029714 4.811720 4.098827 7 N 5.594460 6.047122 4.020516 2.741240 1.921505 8 N 5.649330 6.218612 2.980167 2.945877 2.502911 9 N 2.566544 5.585001 5.341373 4.209855 5.164887 10 N 9.357857 11.604524 12.253989 11.762826 12.730161 11 C 6.846354 6.566666 4.474482 4.010245 3.149163 12 C 6.916842 6.822390 3.007255 4.245023 3.750437 13 C 4.691664 6.152105 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939588 16 C 3.594707 2.338236 3.601593 2.814480 3.168211 17 C 4.682513 1.341278 3.989130 4.144471 4.399880 18 C 5.585214 2.406954 3.564017 5.056084 5.351209 19 C 5.789464 3.576360 2.343421 4.862340 5.128882 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996785 4.688723 2.912801 3.870842 23 C 1.715099 5.974758 7.074622 4.522555 5.441052 24 C 2.543793 6.103482 6.661278 4.951509 5.917028 25 C 3.990563 7.097472 7.702966 6.407599 7.375249 26 C 4.708875 8.058557 9.048200 7.373598 8.331921 27 C 6.083945 9.112504 10.084702 8.707703 9.671470 28 C 6.769447 9.318122 9.958163 9.179398 10.147343 29 C 6.299593 8.510696 8.758897 8.431551 9.386546 30 C 4.982652 7.372986 7.549938 7.046597 8.000637 31 C 8.200849 10.565241 11.211905 10.607806 11.575437 32 H 7.357630 6.845315 5.439170 4.589616 3.644749 33 H 7.422597 7.292276 2.747351 4.936499 4.594799 34 H 3.026722 2.593131 4.475466 2.434418 2.787916 35 H 6.189526 2.682103 4.492988 6.019791 6.367416 36 H 3.735865 5.601364 3.072203 3.328582 4.060265 37 H 2.447283 6.568864 8.109413 5.294507 6.158280 38 H 4.436490 8.158552 9.397657 7.228466 8.158792 39 H 6.782577 9.923976 11.104982 9.500522 10.454099 40 H 7.123270 8.923123 8.888348 9.048145 9.982965 41 H 4.915907 6.878547 6.613221 6.597483 7.520615 42 H 5.280938 6.500692 2.262602 3.352369 3.521168 43 H 4.705719 6.982302 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152778 0.000000 10 N 15.692318 14.241990 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432271 1.452609 4.906809 12.360005 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939946 3.754932 3.294228 3.592552 10.950863 16 C 5.567007 4.248861 4.218090 4.001602 11.076291 17 C 6.188383 5.228546 5.172234 4.759766 11.240901 18 C 6.480335 5.909395 5.551301 4.993182 11.045305 19 C 5.720211 5.397872 4.773870 4.965372 11.291295 20 C 4.790564 4.292768 3.550329 4.489894 11.404073 21 C 5.789279 4.341409 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183478 2.306171 7.770789 24 C 9.307866 7.569488 7.258465 1.376669 6.866863 25 C 10.636322 8.983056 8.586947 2.458409 5.391224 26 C 11.812572 10.040200 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980890 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074080 2.595322 29 C 12.193005 10.809215 10.209112 4.227290 3.511381 30 C 10.865999 9.435926 8.869645 2.843752 4.834318 31 C 14.584245 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148646 3.228254 2.129892 7.348113 14.530748 34 H 5.852561 4.211135 4.460626 4.124713 11.207377 35 H 7.527441 6.992478 6.631734 5.388817 10.715954 36 H 6.043899 4.889515 4.045174 2.564759 9.716892 37 H 10.054822 8.032607 8.076626 3.348709 7.733640 38 H 11.852760 9.950854 9.786012 4.090289 5.633831 39 H 13.956590 12.179331 11.879764 5.838747 3.489605 40 H 12.511714 11.286182 10.589261 4.860619 3.493034 41 H 10.090125 8.811869 8.149827 2.474770 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152916 43 H 4.154911 2.790450 2.084614 5.115217 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687285 1.565048 0.000000 16 C 5.075406 5.052006 3.896610 2.591105 1.482718 17 C 5.831827 5.769944 4.997890 3.828725 2.454723 18 C 6.420097 5.923793 5.313465 4.369765 2.813793 19 C 5.880964 5.002146 4.510771 3.882127 2.425414 20 C 4.915477 3.924092 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507605 8.410280 6.087728 4.796096 4.887175 24 C 8.803028 8.386423 6.042509 4.837522 4.723848 25 C 10.203482 9.658059 7.322804 6.191118 5.953960 26 C 11.288791 10.873968 8.488801 7.335699 7.193063 27 C 12.581051 12.067128 9.696147 8.585982 8.361285 28 C 12.892436 12.178956 9.888081 8.853127 8.484809 29 C 11.961974 11.113200 8.913055 7.937716 7.470607 30 C 10.597493 9.809872 7.586686 6.568782 6.139921 31 C 14.289507 13.516051 11.248591 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123574 5.452551 4.160393 2.760435 2.221624 35 H 7.487815 6.976942 6.342146 5.359615 3.797978 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333728 7.032226 5.737960 5.863564 38 H 11.218088 10.984316 8.576776 7.390344 7.387653 39 H 13.432851 13.002704 10.603226 9.479047 9.310656 40 H 12.389241 11.395555 9.305751 8.417704 7.852795 41 H 9.921516 9.004410 6.888203 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620606 2.644912 22 C 3.104061 4.127107 4.621815 4.560532 3.864022 23 C 4.749557 5.578029 6.285462 6.595029 6.128449 24 C 4.827624 5.531200 5.927173 6.117634 5.736734 25 C 6.067546 6.585339 6.785155 7.002185 6.782387 26 C 7.181478 7.699338 8.009344 8.322453 8.108989 27 C 8.371923 8.778168 8.951718 9.268430 9.156055 28 C 8.607281 8.896243 8.841069 9.080273 9.073092 29 C 7.711399 7.960734 7.756704 7.893844 7.915860 30 C 6.402111 6.755998 6.652869 6.765518 6.684015 31 C 9.965119 10.178167 10.037199 10.281043 10.346886 32 H 5.610217 6.297482 7.014734 6.626634 5.763082 33 H 5.521721 6.145543 6.050676 4.955826 3.930068 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351438 3.677939 2.713043 37 H 5.576287 6.349192 7.144599 7.560273 7.137609 38 H 7.277480 7.885979 8.378685 8.743474 8.450264 39 H 9.256154 9.672122 9.917088 10.284025 10.163958 40 H 8.173674 8.321147 7.930504 7.993048 8.107850 41 H 5.810680 6.126948 5.869578 5.857333 5.793983 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050944 9.467980 10.897946 33 H 5.015763 6.466240 8.799935 8.613841 9.790038 34 H 2.970567 3.095088 4.331100 4.712688 6.045201 35 H 4.853013 5.237638 6.648649 6.199345 6.863558 36 H 1.085218 2.126521 4.476676 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364726 43 H 3.071435 4.103665 6.084771 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745114 11.370417 33 H 11.060651 12.184829 12.180478 11.044723 9.796936 34 H 7.015335 8.278860 8.687529 7.934725 6.606620 35 H 8.041281 8.861565 8.658094 7.583722 6.612726 36 H 6.244974 7.312055 7.310665 6.236731 4.949914 37 H 2.926047 4.256371 5.285693 5.303285 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769078 8.696818 7.431328 43 H 8.483102 9.704571 9.980986 9.093748 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076729 5.522965 6.069695 0.000000 35 H 9.764715 8.052940 7.048905 4.189956 0.000000 36 H 8.628129 6.888608 4.887032 3.979840 5.095568 37 H 6.626176 9.743992 9.777934 5.031110 7.448049 38 H 4.584320 11.783612 11.265972 6.951127 8.482785 39 H 2.673876 14.058049 13.157529 9.082808 9.814576 40 H 2.675495 13.214891 11.231994 8.519253 7.681325 41 H 4.599063 10.739682 8.923923 6.167840 5.861540 42 H 11.075950 5.193386 2.573586 4.777061 6.232664 43 H 11.342324 4.808169 3.534773 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283909 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566184 6.320939 4.954723 4.299458 0.000000 41 H 4.166710 4.772107 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825652 10.684822 8.972527 43 H 3.210385 6.966715 8.492546 10.558852 9.547266 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910001450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569049602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2025 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001223 -0.000000205 0.000000045 2 9 -0.000000360 -0.000001797 -0.000000013 3 9 -0.000001102 0.000000833 -0.000000083 4 8 0.000000992 0.000000423 0.000000053 5 1 0.000001094 0.000000497 0.000000059 6 7 -0.000000007 0.000001423 -0.000000008 7 7 0.000000790 0.000001000 0.000000014 8 7 0.000000219 0.000001345 0.000000001 9 7 0.000000066 -0.000000052 -0.000000021 10 7 -0.000000841 -0.000001113 -0.000000026 11 6 0.000000632 0.000001080 0.000000011 12 6 -0.000000192 0.000001569 -0.000000042 13 6 0.000000202 0.000001361 -0.000000023 14 6 0.000000303 0.000000690 -0.000000012 15 6 -0.000000433 0.000000030 -0.000000078 16 6 0.000000040 -0.000000613 0.000000041 17 6 -0.000000245 -0.000001191 0.000000054 18 6 -0.000001357 -0.000001082 -0.000000058 19 6 -0.000001366 -0.000000128 -0.000000118 20 6 -0.000000846 -0.000000005 0.000000019 21 6 -0.000000033 0.000000436 0.000000029 22 6 0.000000363 0.000000088 0.000000022 23 6 0.000001100 -0.000000519 0.000000080 24 6 0.000000464 -0.000000311 0.000000060 25 6 0.000000185 -0.000000523 0.000000021 26 6 0.000000631 -0.000000754 0.000000020 27 6 0.000000351 -0.000000938 0.000000026 28 6 -0.000000346 -0.000000813 -0.000000007 29 6 -0.000000768 -0.000000569 -0.000000056 30 6 -0.000000516 -0.000000443 -0.000000028 31 6 -0.000000642 -0.000000966 0.000000004 32 1 0.000000966 0.000000883 0.000000044 33 1 -0.000000691 0.000001829 -0.000000074 34 1 0.000000551 -0.000000646 0.000000044 35 1 -0.000001507 -0.000001398 -0.000000078 36 1 -0.000000376 0.000000806 -0.000000040 37 1 0.000001500 -0.000000818 0.000000112 38 1 0.000001162 -0.000000834 0.000000083 39 1 0.000000684 -0.000001115 0.000000070 40 1 -0.000001322 -0.000000499 -0.000000067 41 1 -0.000000843 -0.000000230 -0.000000043 42 1 -0.000000315 0.000001565 -0.000000043 43 1 0.000000590 0.000001703 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 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 0.000000155 RMS 0.000000026 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 71 147 169 DE= 1.64D-11 DEPred=-5.63D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00287 0.00350 0.00641 0.01069 0.01339 Eigenvalues --- 0.01373 0.01538 0.01579 0.01752 0.01830 Eigenvalues --- 0.01906 0.01960 0.02050 0.02081 0.02106 Eigenvalues --- 0.02140 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02245 0.02292 0.02378 0.02395 Eigenvalues --- 0.02471 0.02536 0.02640 0.02675 0.03100 Eigenvalues --- 0.03621 0.04175 0.04790 0.05480 0.05606 Eigenvalues --- 0.05881 0.06264 0.06712 0.06912 0.07373 Eigenvalues --- 0.08198 0.08647 0.09268 0.10599 0.12309 Eigenvalues --- 0.13169 0.15224 0.15850 0.15873 0.15997 Eigenvalues --- 0.16005 0.16009 0.16032 0.16087 0.16252 Eigenvalues --- 0.16828 0.17604 0.19380 0.21109 0.21184 Eigenvalues --- 0.22016 0.22571 0.22919 0.23517 0.23892 Eigenvalues --- 0.24007 0.24702 0.24780 0.24978 0.25017 Eigenvalues --- 0.25665 0.25720 0.25979 0.27119 0.27973 Eigenvalues --- 0.29602 0.30181 0.31077 0.31923 0.33161 Eigenvalues --- 0.33422 0.33888 0.34389 0.34974 0.35019 Eigenvalues --- 0.35201 0.35300 0.35398 0.35415 0.35434 Eigenvalues --- 0.35459 0.35617 0.35664 0.35858 0.36029 Eigenvalues --- 0.36075 0.36661 0.37809 0.40753 0.42279 Eigenvalues --- 0.42578 0.43824 0.44729 0.45891 0.46628 Eigenvalues --- 0.47375 0.47705 0.48385 0.49706 0.50497 Eigenvalues --- 0.51419 0.51997 0.52818 0.52994 0.54542 Eigenvalues --- 0.55169 0.56688 0.58323 0.59304 0.61491 Eigenvalues --- 0.64304 0.68912 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.66257761D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.87119424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-1.451067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678159 5.265789 7.283560 2 9 0 -1.111011 8.030000 3.892752 3 9 0 3.897591 9.709774 3.962310 4 8 0 3.114816 5.645536 4.846766 5 1 0 3.305226 5.419891 3.914587 6 7 0 5.271695 7.433083 0.934582 7 7 0 4.407530 6.016287 2.458079 8 7 0 4.979576 7.079153 3.073182 9 7 0 2.051276 7.512395 8.467070 10 7 0 -0.486758 9.388453 15.400596 11 6 0 4.606375 6.279131 1.178543 12 6 0 5.483537 7.910206 2.148500 13 6 0 4.950064 7.183755 4.521719 14 6 0 3.545542 6.938748 5.042111 15 6 0 2.435114 8.036280 4.933707 16 6 0 1.072689 7.564832 4.587318 17 6 0 0.123247 8.443637 4.216075 18 6 0 0.363702 9.863860 4.398325 19 6 0 1.651384 10.255469 4.347528 20 6 0 2.672409 9.404200 4.442840 21 6 0 3.087070 7.561464 6.294308 22 6 0 2.307747 6.889521 7.353866 23 6 0 1.028123 5.482507 8.855836 24 6 0 1.325785 6.727930 9.335111 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400858 6.469993 11.652987 27 6 0 0.030713 7.006953 12.875398 28 6 0 0.199850 8.375814 13.111746 29 6 0 0.742306 9.196081 12.116971 30 6 0 1.107093 8.648736 10.896921 31 6 0 -0.179911 8.936372 14.377806 32 1 0 4.258749 5.613532 0.402111 33 1 0 5.981530 8.834240 2.400725 34 1 0 0.846883 6.508619 4.651948 35 1 0 -0.458170 10.489144 4.741328 36 1 0 3.722783 8.338678 6.706018 37 1 0 0.461479 4.693822 9.328490 38 1 0 0.278804 5.404575 11.491289 39 1 0 -0.383038 6.371467 13.650058 40 1 0 0.873974 10.256036 12.302694 41 1 0 1.528073 9.277147 10.121275 42 1 0 5.324958 8.165702 4.797665 43 1 0 5.599272 6.415116 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854147 4.945040 4.232379 0.000000 5 H 3.744472 5.129941 4.330851 0.977819 0.000000 6 N 7.610531 7.060171 4.029717 4.811719 4.098826 7 N 5.594460 6.047117 4.020522 2.741240 1.921505 8 N 5.649330 6.218606 2.980169 2.945877 2.502910 9 N 2.566544 5.585012 5.341368 4.209855 5.164887 10 N 9.357857 11.604549 12.253985 11.762826 12.730161 11 C 6.846353 6.566656 4.474488 4.010244 3.149162 12 C 6.916840 6.822377 3.007254 4.245022 3.750436 13 C 4.691665 6.152102 2.793100 2.416591 2.487030 14 C 3.363035 4.918876 2.994744 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487008 2.939590 16 C 3.594706 2.338236 3.601595 2.814479 3.168211 17 C 4.682513 1.341278 3.989131 4.144469 4.399878 18 C 5.585215 2.406953 3.564017 5.056083 5.351208 19 C 5.789465 3.576361 2.343421 4.862340 5.128883 20 C 5.117096 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859103 3.272674 2.401442 3.208893 22 C 1.742937 4.996790 4.688719 2.912801 3.870842 23 C 1.715099 5.974765 7.074619 4.522555 5.441053 24 C 2.543793 6.103493 6.661273 4.951509 5.917028 25 C 3.990563 7.097488 7.702962 6.407598 7.375250 26 C 4.708874 8.058574 9.048195 7.373597 8.331920 27 C 6.083945 9.112524 10.084698 8.707702 9.671470 28 C 6.769447 9.318144 9.958159 9.179398 10.147343 29 C 6.299593 8.510717 8.758892 8.431551 9.386547 30 C 4.982652 7.373005 7.549934 7.046597 8.000638 31 C 8.200849 10.565264 11.211901 10.607806 11.575438 32 H 7.357629 6.845306 5.439177 4.589615 3.644749 33 H 7.422595 7.292262 2.747346 4.936497 4.594797 34 H 3.026719 2.593131 4.475468 2.434416 2.787917 35 H 6.189530 2.682102 4.492988 6.019791 6.367415 36 H 3.735865 5.601367 3.072197 3.328581 4.060265 37 H 2.447283 6.568870 8.109410 5.294507 6.158280 38 H 4.436489 8.158566 9.397653 7.228465 8.158791 39 H 6.782577 9.923996 11.104978 9.500521 10.454098 40 H 7.123270 8.923145 8.888344 9.048145 9.982966 41 H 4.915907 6.878564 6.613217 6.597484 7.520616 42 H 5.280938 6.500690 2.262599 3.352369 3.521167 43 H 4.705721 6.982299 3.837326 2.602947 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625575 6.152777 0.000000 10 N 15.692316 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201597 14.609848 13 C 3.610147 2.432270 1.452609 4.906808 12.360003 14 C 4.482829 2.875966 2.439846 3.780509 11.382386 15 C 4.939942 3.754934 3.294227 3.592554 10.950866 16 C 5.567000 4.248860 4.218087 4.001607 11.076301 17 C 6.188370 5.228543 5.172229 4.759776 11.240920 18 C 6.480323 5.909392 5.551296 4.993193 11.045327 19 C 5.720202 5.397872 4.773867 4.965380 11.291310 20 C 4.790560 4.292771 3.550328 4.489896 11.404078 21 C 5.789277 4.341410 3.766943 2.407524 9.951614 22 C 7.091379 5.398182 5.049642 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770789 24 C 9.307863 7.569489 7.258464 1.376669 6.866863 25 C 10.636320 8.983057 8.586946 2.458409 5.391225 26 C 11.812569 10.040200 9.744167 3.736382 4.832167 27 C 13.047320 11.342773 10.980888 4.875603 3.509407 28 C 13.224813 11.694981 11.193744 5.074081 2.595322 29 C 12.193004 10.809216 10.209112 4.227290 3.511381 30 C 10.865998 9.435927 8.869645 2.843752 4.834318 31 C 14.584243 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177898 33 H 2.148646 3.228254 2.129892 7.348109 14.530744 34 H 5.852555 4.211135 4.460624 4.124716 11.207385 35 H 7.527428 6.992475 6.631729 5.388832 10.715985 36 H 6.043897 4.889516 4.045173 2.564759 9.716890 37 H 10.054821 8.032608 8.076626 3.348709 7.733640 38 H 11.852757 9.950852 9.786010 4.090289 5.633831 39 H 13.956588 12.179331 11.879762 5.838747 3.489605 40 H 12.511713 11.286183 10.589261 4.860619 3.493034 41 H 10.090124 8.811871 8.149827 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960679 12.152913 43 H 4.154912 2.790448 2.084614 5.115217 12.454134 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680085 4.131120 2.687286 1.565049 0.000000 16 C 5.075402 5.051999 3.896609 2.591104 1.482717 17 C 5.831819 5.769933 4.997888 3.828724 2.454722 18 C 6.420089 5.923781 5.313464 4.369765 2.813793 19 C 5.880961 5.002138 4.510771 3.882128 2.425415 20 C 4.915477 3.924087 3.181873 2.683271 1.472571 21 C 5.488508 4.801291 2.599131 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681129 23 C 8.507604 8.410279 6.087728 4.796096 4.887175 24 C 8.803027 8.386420 6.042509 4.837522 4.723849 25 C 10.203482 9.658057 7.322802 6.191118 5.953962 26 C 11.288790 10.873965 8.488799 7.335698 7.193065 27 C 12.581050 12.067125 9.696145 8.585981 8.361287 28 C 12.892435 12.178954 9.888079 8.853126 8.484812 29 C 11.961974 11.113197 8.913054 7.937716 7.470611 30 C 10.597493 9.809870 7.586685 6.568782 6.139924 31 C 14.289507 13.516049 11.248589 10.248156 9.840708 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062492 4.430553 34 H 5.123571 5.452546 4.160392 2.760434 2.221623 35 H 7.487807 6.976931 6.342146 5.359617 3.797979 36 H 5.964515 4.904570 2.758844 2.181698 2.211475 37 H 9.279817 9.333726 7.032227 5.737960 5.863564 38 H 11.218086 10.984313 8.576774 7.390343 7.387654 39 H 13.432850 13.002701 10.603224 9.479045 9.310658 40 H 12.389242 11.395553 9.305750 8.417704 7.852799 41 H 9.921517 9.004408 6.888203 5.944427 5.410485 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901873 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038875 3.620609 2.644912 22 C 3.104063 4.127112 4.621821 4.560536 3.864022 23 C 4.749559 5.578035 6.285469 6.595033 6.128449 24 C 4.827629 5.531209 5.927184 6.117641 5.736735 25 C 6.067552 6.585352 6.785170 7.002194 6.782389 26 C 7.181484 7.699350 8.009359 8.322462 8.108991 27 C 8.371930 8.778183 8.951736 9.268441 9.156058 28 C 8.607289 8.896260 8.841088 9.080285 9.073096 29 C 7.711407 7.960751 7.756724 7.893856 7.915863 30 C 6.402118 6.756013 6.652887 6.765529 6.684018 31 C 9.965128 10.178186 10.037220 10.281057 10.346890 32 H 5.610214 6.297475 7.014727 6.626631 5.763083 33 H 5.521712 6.145530 6.050662 4.955814 3.930060 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677942 2.713042 37 H 5.576288 6.349197 7.144605 7.560276 7.137609 38 H 7.277484 7.885990 8.378697 8.743482 8.450265 39 H 9.256161 9.672137 9.917106 10.284036 10.163960 40 H 8.173683 8.321165 7.930525 7.993062 8.107854 41 H 5.810687 6.126962 5.869596 5.857344 5.793986 42 H 4.299661 5.241497 5.259018 4.250282 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467980 10.897946 33 H 5.015759 6.466237 8.799932 8.613838 9.790035 34 H 2.970566 3.095089 4.331100 4.712691 6.045205 35 H 4.853018 5.237647 6.648659 6.199360 6.863579 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216831 7.364725 43 H 3.071436 4.103665 6.084772 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745115 11.370419 33 H 11.060647 12.184825 12.180474 11.044719 9.796932 34 H 7.015339 8.278865 8.687535 7.934731 6.606625 35 H 8.041302 8.861589 8.658121 7.583750 6.612751 36 H 6.244972 7.312054 7.310664 6.236730 4.949913 37 H 2.926046 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609160 9.727359 9.769075 8.696817 7.431327 43 H 8.483099 9.704568 9.980983 9.093746 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469381 4.163579 0.000000 34 H 10.076736 5.522963 6.069688 0.000000 35 H 9.764745 8.052932 7.048891 4.189956 0.000000 36 H 8.628128 6.888608 4.887030 3.979839 5.095575 37 H 6.626176 9.743991 9.777932 5.031110 7.448058 38 H 4.584320 11.783611 11.265968 6.951130 8.482803 39 H 2.673876 14.058049 13.157524 9.082813 9.814600 40 H 2.675496 13.214893 11.231990 8.519259 7.681355 41 H 4.599064 10.739684 8.923920 6.167844 5.861564 42 H 11.075947 5.193387 2.573587 4.777061 6.232666 43 H 11.342320 4.808167 3.534776 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283909 0.000000 39 H 8.303456 4.712075 2.456257 0.000000 40 H 6.566183 6.320939 4.954723 4.299458 0.000000 41 H 4.166709 4.772106 4.293532 4.954555 2.478841 42 H 2.497738 7.499050 8.825650 10.684819 8.972525 43 H 3.210386 6.966716 8.492543 10.558848 9.547264 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908558153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567606343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2504 856. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000000202 0.000000075 2 9 -0.000000443 -0.000001783 0.000000018 3 9 -0.000001232 0.000000803 -0.000000132 4 8 0.000000995 0.000000381 0.000000078 5 1 0.000001074 0.000000529 0.000000061 6 7 0.000000047 0.000001368 -0.000000006 7 7 0.000000683 0.000001111 0.000000010 8 7 0.000000209 0.000001311 -0.000000041 9 7 0.000000022 -0.000000036 -0.000000098 10 7 -0.000000925 -0.000001068 -0.000000033 11 6 0.000000607 0.000001103 -0.000000013 12 6 -0.000000114 0.000001533 -0.000000009 13 6 0.000000218 0.000001342 0.000000023 14 6 0.000000302 0.000000780 -0.000000068 15 6 -0.000000449 -0.000000042 -0.000000073 16 6 0.000000061 -0.000000561 -0.000000052 17 6 -0.000000136 -0.000001305 0.000000107 18 6 -0.000001395 -0.000000994 0.000000006 19 6 -0.000001314 -0.000000192 -0.000000073 20 6 -0.000000745 0.000000029 -0.000000065 21 6 -0.000000056 0.000000484 0.000000041 22 6 0.000000371 0.000000089 0.000000024 23 6 0.000001094 -0.000000573 0.000000100 24 6 0.000000475 -0.000000302 0.000000075 25 6 0.000000218 -0.000000521 0.000000023 26 6 0.000000591 -0.000000765 0.000000074 27 6 0.000000351 -0.000000916 0.000000026 28 6 -0.000000382 -0.000000763 0.000000027 29 6 -0.000000812 -0.000000600 -0.000000026 30 6 -0.000000463 -0.000000402 0.000000020 31 6 -0.000000537 -0.000001062 -0.000000116 32 1 0.000000943 0.000000901 0.000000050 33 1 -0.000000654 0.000001803 -0.000000082 34 1 0.000000546 -0.000000628 0.000000024 35 1 -0.000001504 -0.000001397 -0.000000008 36 1 -0.000000394 0.000000771 -0.000000048 37 1 0.000001519 -0.000000821 0.000000105 38 1 0.000001161 -0.000000825 0.000000096 39 1 0.000000676 -0.000001107 0.000000045 40 1 -0.000001333 -0.000000510 -0.000000082 41 1 -0.000000840 -0.000000235 -0.000000033 42 1 -0.000000312 0.000001548 -0.000000055 43 1 0.000000581 0.000001725 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 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 0.000000276 RMS 0.000000077 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 71 147 170 DE= -4.27D-11 DEPred=-1.45D-12 R= 2.95D+01 Trust test= 2.95D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00192 0.00347 0.00642 0.01068 0.01347 Eigenvalues --- 0.01370 0.01542 0.01580 0.01749 0.01830 Eigenvalues --- 0.01906 0.01958 0.02050 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02293 0.02381 0.02391 Eigenvalues --- 0.02476 0.02535 0.02639 0.02670 0.03034 Eigenvalues --- 0.03621 0.04150 0.04815 0.05528 0.05617 Eigenvalues --- 0.05880 0.06264 0.06752 0.06919 0.07414 Eigenvalues --- 0.08228 0.08730 0.09301 0.10630 0.12320 Eigenvalues --- 0.13126 0.15365 0.15856 0.15872 0.15999 Eigenvalues --- 0.16007 0.16014 0.16052 0.16087 0.16253 Eigenvalues --- 0.16857 0.17612 0.19523 0.21152 0.21247 Eigenvalues --- 0.22017 0.22615 0.22917 0.23609 0.23895 Eigenvalues --- 0.24011 0.24726 0.24801 0.24983 0.25020 Eigenvalues --- 0.25703 0.25794 0.25980 0.27231 0.28036 Eigenvalues --- 0.29658 0.30211 0.31092 0.31847 0.33163 Eigenvalues --- 0.33475 0.33887 0.34411 0.34976 0.35028 Eigenvalues --- 0.35211 0.35329 0.35397 0.35421 0.35453 Eigenvalues --- 0.35485 0.35617 0.35669 0.35871 0.36044 Eigenvalues --- 0.36089 0.36658 0.37840 0.40866 0.42433 Eigenvalues --- 0.42578 0.43906 0.44803 0.45894 0.46636 Eigenvalues --- 0.47483 0.47745 0.48399 0.49892 0.50512 Eigenvalues --- 0.51600 0.52220 0.52802 0.53281 0.54597 Eigenvalues --- 0.55338 0.56666 0.58312 0.59274 0.61498 Eigenvalues --- 0.64285 0.69074 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.32599256D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14257 0.85743 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 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 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0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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=-1.167133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678168 5.265786 7.283562 2 9 0 -1.111014 8.030003 3.892769 3 9 0 3.897589 9.709772 3.962304 4 8 0 3.114817 5.645535 4.846765 5 1 0 3.305224 5.419892 3.914585 6 7 0 5.271696 7.433082 0.934579 7 7 0 4.407526 6.016289 2.458075 8 7 0 4.979575 7.079153 3.073179 9 7 0 2.051279 7.512394 8.467069 10 7 0 -0.486770 9.388457 15.400588 11 6 0 4.606371 6.279133 1.178539 12 6 0 5.483540 7.910204 2.148497 13 6 0 4.950065 7.183755 4.521716 14 6 0 3.545544 6.938747 5.042109 15 6 0 2.435116 8.036279 4.933708 16 6 0 1.072689 7.564832 4.587323 17 6 0 0.123246 8.443639 4.216087 18 6 0 0.363703 9.863861 4.398338 19 6 0 1.651384 10.255469 4.347535 20 6 0 2.672409 9.404200 4.442841 21 6 0 3.087074 7.561462 6.294308 22 6 0 2.307752 6.889519 7.353867 23 6 0 1.028131 5.482504 8.855837 24 6 0 1.325789 6.727929 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400857 6.469994 11.652986 27 6 0 0.030709 7.006955 12.875395 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742302 9.196082 12.116967 30 6 0 1.107093 8.648736 10.896918 31 6 0 -0.179920 8.936375 14.377800 32 1 0 4.258743 5.613535 0.402108 33 1 0 5.981536 8.834236 2.400723 34 1 0 0.846883 6.508620 4.651953 35 1 0 -0.458167 10.489145 4.741346 36 1 0 3.722788 8.338676 6.706017 37 1 0 0.461488 4.693818 9.328492 38 1 0 0.278804 5.404575 11.491288 39 1 0 -0.383043 6.371469 13.650054 40 1 0 0.873970 10.256037 12.302689 41 1 0 1.528074 9.277146 10.121273 42 1 0 5.324959 8.165702 4.797661 43 1 0 5.599273 6.415116 4.949517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232378 0.000000 5 H 3.744471 5.129943 4.330849 0.977819 0.000000 6 N 7.610532 7.060183 4.029715 4.811720 4.098827 7 N 5.594459 6.047121 4.020517 2.741240 1.921505 8 N 5.649329 6.218611 2.980168 2.945877 2.502911 9 N 2.566544 5.585002 5.341371 4.209855 5.164887 10 N 9.357857 11.604525 12.253987 11.762826 12.730161 11 C 6.846353 6.566664 4.474484 4.010244 3.149163 12 C 6.916841 6.822387 3.007255 4.245023 3.750437 13 C 4.691664 6.152104 2.793101 2.416591 2.487031 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939589 16 C 3.594708 2.338236 3.601594 2.814480 3.168211 17 C 4.682514 1.341278 3.989131 4.144470 4.399879 18 C 5.585215 2.406953 3.564017 5.056084 5.351208 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996786 4.688721 2.912801 3.870841 23 C 1.715099 5.974759 7.074621 4.522554 5.441052 24 C 2.543793 6.103482 6.661276 4.951509 5.917028 25 C 3.990563 7.097472 7.702965 6.407598 7.375249 26 C 4.708874 8.058558 9.048198 7.373598 8.331921 27 C 6.083945 9.112505 10.084700 8.707703 9.671470 28 C 6.769447 9.318123 9.958162 9.179398 10.147343 29 C 6.299593 8.510697 8.758895 8.431550 9.386546 30 C 4.982652 7.372987 7.549937 7.046597 8.000637 31 C 8.200849 10.565241 11.211904 10.607806 11.575437 32 H 7.357630 6.845314 5.439172 4.589616 3.644749 33 H 7.422596 7.292273 2.747350 4.936498 4.594798 34 H 3.026721 2.593131 4.475467 2.434418 2.787917 35 H 6.189529 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601365 3.072202 3.328582 4.060265 37 H 2.447283 6.568865 8.109412 5.294506 6.158279 38 H 4.436490 8.158552 9.397656 7.228466 8.158792 39 H 6.782577 9.923976 11.104981 9.500521 10.454099 40 H 7.123270 8.923124 8.888347 9.048145 9.982965 41 H 4.915907 6.878548 6.613220 6.597483 7.520615 42 H 5.280937 6.500691 2.262601 3.352369 3.521168 43 H 4.705719 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692318 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432270 1.452609 4.906809 12.360006 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939946 3.754932 3.294228 3.592552 10.950863 16 C 5.567006 4.248861 4.218090 4.001602 11.076291 17 C 6.188380 5.228545 5.172233 4.759767 11.240902 18 C 6.480332 5.909394 5.551300 4.993184 11.045308 19 C 5.720209 5.397872 4.773869 4.965374 11.291297 20 C 4.790563 4.292769 3.550329 4.489894 11.404073 21 C 5.789279 4.341409 3.766943 2.407524 9.951614 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812571 10.040200 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980890 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074081 2.595322 29 C 12.193005 10.809215 10.209113 4.227290 3.511381 30 C 10.865999 9.435926 8.869646 2.843752 4.834318 31 C 14.584244 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148646 3.228254 2.129892 7.348112 14.530749 34 H 5.852561 4.211136 4.460626 4.124712 11.207375 35 H 7.527438 6.992477 6.631733 5.388820 10.715959 36 H 6.043899 4.889515 4.045173 2.564760 9.716892 37 H 10.054822 8.032607 8.076626 3.348709 7.733640 38 H 11.852760 9.950853 9.786012 4.090289 5.633831 39 H 13.956590 12.179331 11.879764 5.838747 3.489605 40 H 12.511714 11.286182 10.589261 4.860619 3.493034 41 H 10.090125 8.811869 8.149827 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152917 43 H 4.154911 2.790449 2.084614 5.115218 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687286 1.565049 0.000000 16 C 5.075405 5.052005 3.896610 2.591105 1.482717 17 C 5.831826 5.769942 4.997889 3.828725 2.454722 18 C 6.420095 5.923790 5.313465 4.369765 2.813793 19 C 5.880964 5.002145 4.510771 3.882128 2.425415 20 C 4.915477 3.924091 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471723 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803028 8.386422 6.042509 4.837522 4.723847 25 C 10.203482 9.658059 7.322804 6.191118 5.953960 26 C 11.288791 10.873967 8.488801 7.335698 7.193063 27 C 12.581051 12.067127 9.696147 8.585982 8.361284 28 C 12.892435 12.178956 9.888081 8.853126 8.484808 29 C 11.961974 11.113200 8.913056 7.937716 7.470607 30 C 10.597493 9.809872 7.586686 6.568782 6.139921 31 C 14.289507 13.516051 11.248591 10.248157 9.840704 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123574 5.452551 4.160393 2.760435 2.221623 35 H 7.487813 6.976940 6.342146 5.359616 3.797979 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032226 5.737960 5.863564 38 H 11.218087 10.984316 8.576776 7.390344 7.387652 39 H 13.432850 13.002704 10.603226 9.479046 9.310656 40 H 12.389241 11.395555 9.305751 8.417704 7.852795 41 H 9.921517 9.004410 6.888204 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038873 3.620608 2.644912 22 C 3.104060 4.127108 4.621816 4.560533 3.864022 23 C 4.749557 5.578030 6.285464 6.595031 6.128449 24 C 4.827624 5.531200 5.927175 6.117635 5.736734 25 C 6.067545 6.585340 6.785157 7.002187 6.782387 26 C 7.181477 7.699338 8.009346 8.322454 8.108989 27 C 8.371922 8.778169 8.951720 9.268432 9.156055 28 C 8.607280 8.896244 8.841071 9.080275 9.073092 29 C 7.711398 7.960735 7.756706 7.893845 7.915860 30 C 6.402111 6.755999 6.652872 6.765520 6.684015 31 C 9.965119 10.178168 10.037201 10.281045 10.346886 32 H 5.610217 6.297480 7.014732 6.626633 5.763082 33 H 5.521719 6.145541 6.050673 4.955824 3.930066 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677940 2.713043 37 H 5.576287 6.349193 7.144601 7.560274 7.137609 38 H 7.277479 7.885979 8.378686 8.743475 8.450264 39 H 9.256153 9.672123 9.917090 10.284027 10.163957 40 H 8.173674 8.321148 7.930507 7.993050 8.107850 41 H 5.810680 6.126949 5.869581 5.857335 5.793983 42 H 4.299661 5.241497 5.259017 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050943 9.467980 10.897945 33 H 5.015762 6.466239 8.799934 8.613841 9.790038 34 H 2.970566 3.095087 4.331098 4.712687 6.045199 35 H 4.853015 5.237641 6.648652 6.199348 6.863562 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364727 43 H 3.071435 4.103665 6.084771 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624965 12.745114 11.370417 33 H 11.060651 12.184829 12.180478 11.044723 9.796935 34 H 7.015333 8.278858 8.687527 7.934723 6.606618 35 H 8.041285 8.861569 8.658098 7.583727 6.612731 36 H 6.244974 7.312056 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303285 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769078 8.696819 7.431329 43 H 8.483102 9.704572 9.980986 9.093749 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076727 5.522966 6.069694 0.000000 35 H 9.764720 8.052938 7.048902 4.189956 0.000000 36 H 8.628130 6.888608 4.887032 3.979839 5.095570 37 H 6.626176 9.743991 9.777933 5.031109 7.448053 38 H 4.584320 11.783612 11.265971 6.951125 8.482788 39 H 2.673876 14.058049 13.157528 9.082806 9.814580 40 H 2.675496 13.214891 11.231994 8.519251 7.681330 41 H 4.599063 10.739683 8.923923 6.167838 5.861545 42 H 11.075951 5.193386 2.573586 4.777061 6.232664 43 H 11.342325 4.808169 3.534773 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299458 0.000000 41 H 4.166710 4.772107 4.293532 4.954555 2.478841 42 H 2.497737 7.499050 8.825652 10.684822 8.972527 43 H 3.210385 6.966715 8.492547 10.558852 9.547267 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910221065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569269224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3280 3187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2877 1867. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001170 -0.000000261 0.000000080 2 9 -0.000000220 -0.000001780 0.000000007 3 9 -0.000001105 0.000000807 -0.000000049 4 8 0.000000959 0.000000420 0.000000061 5 1 0.000001099 0.000000494 0.000000042 6 7 0.000000011 0.000001429 -0.000000030 7 7 0.000000821 0.000000998 0.000000038 8 7 0.000000213 0.000001338 -0.000000021 9 7 0.000000043 -0.000000001 0.000000047 10 7 -0.000000831 -0.000001122 -0.000000052 11 6 0.000000635 0.000001083 0.000000017 12 6 -0.000000230 0.000001573 -0.000000028 13 6 0.000000184 0.000001352 -0.000000011 14 6 0.000000366 0.000000683 0.000000007 15 6 -0.000000213 0.000000052 0.000000024 16 6 -0.000000035 -0.000000632 0.000000013 17 6 -0.000000531 -0.000001064 -0.000000035 18 6 -0.000001120 -0.000000999 -0.000000070 19 6 -0.000001420 -0.000000442 -0.000000064 20 6 -0.000001005 0.000000295 -0.000000097 21 6 0.000000028 0.000000472 -0.000000015 22 6 0.000000359 0.000000076 0.000000028 23 6 0.000001096 -0.000000514 0.000000076 24 6 0.000000476 -0.000000371 0.000000013 25 6 0.000000189 -0.000000519 0.000000013 26 6 0.000000615 -0.000000758 0.000000040 27 6 0.000000352 -0.000000970 0.000000023 28 6 -0.000000338 -0.000000841 -0.000000042 29 6 -0.000000758 -0.000000552 -0.000000072 30 6 -0.000000507 -0.000000436 -0.000000033 31 6 -0.000000663 -0.000000935 0.000000088 32 1 0.000000962 0.000000876 0.000000036 33 1 -0.000000690 0.000001839 -0.000000074 34 1 0.000000525 -0.000000806 0.000000050 35 1 -0.000001510 -0.000001416 -0.000000077 36 1 -0.000000390 0.000000802 -0.000000037 37 1 0.000001520 -0.000000793 0.000000089 38 1 0.000001160 -0.000000826 0.000000087 39 1 0.000000684 -0.000001106 0.000000069 40 1 -0.000001322 -0.000000489 -0.000000059 41 1 -0.000000843 -0.000000229 -0.000000043 42 1 -0.000000315 0.000001564 -0.000000048 43 1 0.000000581 0.000001709 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000027 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 147 171 DE= 1.27D-11 DEPred=-1.17D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00329 0.00355 0.00657 0.01067 0.01337 Eigenvalues --- 0.01370 0.01567 0.01579 0.01752 0.01830 Eigenvalues --- 0.01906 0.01961 0.02051 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02294 0.02376 0.02393 Eigenvalues --- 0.02482 0.02535 0.02638 0.02678 0.03118 Eigenvalues --- 0.03624 0.04226 0.04795 0.05489 0.05617 Eigenvalues --- 0.05880 0.06265 0.06771 0.06919 0.07415 Eigenvalues --- 0.08227 0.08622 0.09288 0.10586 0.12281 Eigenvalues --- 0.13158 0.15334 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16012 0.16044 0.16087 0.16248 Eigenvalues --- 0.16825 0.17596 0.19523 0.21044 0.21172 Eigenvalues --- 0.22017 0.22617 0.22919 0.23544 0.23893 Eigenvalues --- 0.24015 0.24706 0.24799 0.24972 0.25021 Eigenvalues --- 0.25632 0.25716 0.25980 0.27217 0.28043 Eigenvalues --- 0.29486 0.30206 0.31076 0.31851 0.33159 Eigenvalues --- 0.33427 0.33887 0.34385 0.34974 0.35025 Eigenvalues --- 0.35210 0.35327 0.35398 0.35419 0.35453 Eigenvalues --- 0.35476 0.35618 0.35667 0.35848 0.36029 Eigenvalues --- 0.36077 0.36668 0.37694 0.40763 0.42357 Eigenvalues --- 0.42578 0.43924 0.44706 0.45895 0.46632 Eigenvalues --- 0.47424 0.47699 0.48383 0.49646 0.50503 Eigenvalues --- 0.51260 0.51982 0.52809 0.52984 0.54599 Eigenvalues --- 0.54910 0.56674 0.58306 0.59015 0.61459 Eigenvalues --- 0.64289 0.69010 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.28032649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.29195061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 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-0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000012 0.000004 NO Predicted change in Energy=-3.404267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265793 7.283558 2 9 0 -1.111009 8.029997 3.892736 3 9 0 3.897592 9.709776 3.962315 4 8 0 3.114815 5.645537 4.846767 5 1 0 3.305228 5.419891 3.914589 6 7 0 5.271696 7.433084 0.934586 7 7 0 4.407535 6.016286 2.458082 8 7 0 4.979578 7.079153 3.073185 9 7 0 2.051273 7.512395 8.467070 10 7 0 -0.486746 9.388450 15.400602 11 6 0 4.606379 6.279130 1.178546 12 6 0 5.483536 7.910207 2.148504 13 6 0 4.950064 7.183756 4.521723 14 6 0 3.545541 6.938749 5.042112 15 6 0 2.435112 8.036280 4.933705 16 6 0 1.072689 7.564831 4.587312 17 6 0 0.123248 8.443635 4.216064 18 6 0 0.363701 9.863858 4.398313 19 6 0 1.651382 10.255468 4.347521 20 6 0 2.672407 9.404201 4.442839 21 6 0 3.087066 7.561465 6.294308 22 6 0 2.307742 6.889523 7.353866 23 6 0 1.028116 5.482510 8.855834 24 6 0 1.325781 6.727931 9.335111 25 6 0 0.937904 7.282068 10.646780 26 6 0 0.400858 6.469993 11.652989 27 6 0 0.030717 7.006952 12.875401 28 6 0 0.199855 8.375812 13.111751 29 6 0 0.742310 9.196080 12.116974 30 6 0 1.107094 8.648736 10.896923 31 6 0 -0.179902 8.936369 14.377811 32 1 0 4.258755 5.613530 0.402114 33 1 0 5.981526 8.834243 2.400729 34 1 0 0.846883 6.508618 4.651942 35 1 0 -0.458173 10.489142 4.741312 36 1 0 3.722778 8.338680 6.706018 37 1 0 0.461470 4.693825 9.328488 38 1 0 0.278803 5.404575 11.491289 39 1 0 -0.383033 6.371466 13.650061 40 1 0 0.873980 10.256034 12.302698 41 1 0 1.528072 9.277147 10.121277 42 1 0 5.324957 8.165703 4.797668 43 1 0 5.599270 6.415117 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975413 5.283236 0.000000 4 O 2.854148 4.945038 4.232379 0.000000 5 H 3.744473 5.129939 4.330853 0.977819 0.000000 6 N 7.610530 7.060161 4.029719 4.811718 4.098825 7 N 5.594462 6.047114 4.020526 2.741240 1.921505 8 N 5.649331 6.218602 2.980171 2.945877 2.502910 9 N 2.566544 5.585022 5.341366 4.209855 5.164887 10 N 9.357857 11.604572 12.253982 11.762826 12.730162 11 C 6.846353 6.566649 4.474492 4.010243 3.149161 12 C 6.916840 6.822369 3.007254 4.245021 3.750435 13 C 4.691667 6.152101 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906826 15 C 3.710849 3.695758 2.425497 2.487007 2.939590 16 C 3.594705 2.338236 3.601595 2.814478 3.168210 17 C 4.682512 1.341278 3.989132 4.144468 4.399876 18 C 5.585214 2.406953 3.564018 5.056083 5.351207 19 C 5.789464 3.576361 2.343421 4.862340 5.128883 20 C 5.117095 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996795 4.688717 2.912801 3.870842 23 C 1.715099 5.974771 7.074617 4.522555 5.441053 24 C 2.543793 6.103504 6.661271 4.951509 5.917029 25 C 3.990563 7.097503 7.702959 6.407598 7.375250 26 C 4.708874 8.058590 9.048193 7.373597 8.331921 27 C 6.083945 9.112542 10.084695 8.707702 9.671470 28 C 6.769447 9.318164 9.958156 9.179398 10.147344 29 C 6.299593 8.510736 8.758890 8.431551 9.386548 30 C 4.982652 7.373022 7.549931 7.046597 8.000638 31 C 8.200849 10.565286 11.211899 10.607805 11.575438 32 H 7.357629 6.845299 5.439182 4.589615 3.644748 33 H 7.422594 7.292253 2.747343 4.936496 4.594796 34 H 3.026718 2.593131 4.475469 2.434415 2.787916 35 H 6.189529 2.682102 4.492988 6.019790 6.367414 36 H 3.735866 5.601369 3.072192 3.328581 4.060265 37 H 2.447283 6.568876 8.109408 5.294508 6.158281 38 H 4.436489 8.158580 9.397651 7.228464 8.158791 39 H 6.782577 9.924014 11.104975 9.500520 10.454098 40 H 7.123270 8.923166 8.888342 9.048146 9.982967 41 H 4.915907 6.878580 6.613214 6.597484 7.520617 42 H 5.280940 6.500690 2.262598 3.352369 3.521167 43 H 4.705724 6.982298 3.837326 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152777 0.000000 10 N 15.692315 14.241991 13.681329 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906807 12.360000 14 C 4.482828 2.875966 2.439846 3.780509 11.382385 15 C 4.939940 3.754935 3.294227 3.592556 10.950870 16 C 5.566994 4.248860 4.218085 4.001613 11.076312 17 C 6.188362 5.228541 5.172226 4.759784 11.240937 18 C 6.480315 5.909391 5.551294 4.993201 11.045345 19 C 5.720197 5.397872 4.773866 4.965385 11.291320 20 C 4.790557 4.292772 3.550328 4.489897 11.404082 21 C 5.789276 4.341411 3.766943 2.407524 9.951613 22 C 7.091378 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183478 2.306171 7.770789 24 C 9.307862 7.569489 7.258464 1.376669 6.866863 25 C 10.636318 8.983057 8.586945 2.458409 5.391225 26 C 11.812568 10.040200 9.744166 3.736382 4.832167 27 C 13.047319 11.342773 10.980887 4.875603 3.509407 28 C 13.224812 11.694981 11.193742 5.074080 2.595322 29 C 12.193002 10.809217 10.209111 4.227290 3.511381 30 C 10.865996 9.435928 8.869644 2.843752 4.834318 31 C 14.584242 13.101581 12.564396 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177900 33 H 2.148646 3.228254 2.129892 7.348107 14.530740 34 H 5.852550 4.211134 4.460621 4.124722 11.207395 35 H 7.527420 6.992474 6.631727 5.388842 10.716007 36 H 6.043896 4.889516 4.045173 2.564757 9.716888 37 H 10.054820 8.032609 8.076627 3.348709 7.733640 38 H 11.852756 9.950852 9.786009 4.090288 5.633831 39 H 13.956586 12.179330 11.879761 5.838746 3.489605 40 H 12.511712 11.286184 10.589260 4.860619 3.493034 41 H 10.090123 8.811872 8.149826 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960678 12.152910 43 H 4.154913 2.790446 2.084614 5.115215 12.454128 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680085 4.131117 2.687286 1.565049 0.000000 16 C 5.075399 5.051994 3.896608 2.591104 1.482717 17 C 5.831814 5.769926 4.997887 3.828724 2.454722 18 C 6.420085 5.923775 5.313464 4.369765 2.813793 19 C 5.880959 5.002133 4.510772 3.882128 2.425416 20 C 4.915477 3.924084 3.181873 2.683271 1.472571 21 C 5.488507 4.801290 2.599131 1.471723 1.581687 22 C 6.617468 6.182496 3.884517 2.622742 2.681129 23 C 8.507604 8.410278 6.087728 4.796096 4.887175 24 C 8.803027 8.386419 6.042508 4.837522 4.723850 25 C 10.203482 9.658055 7.322801 6.191118 5.953964 26 C 11.288790 10.873963 8.488797 7.335697 7.193067 27 C 12.581050 12.067122 9.696142 8.585981 8.361290 28 C 12.892436 12.178951 9.888077 8.853126 8.484815 29 C 11.961975 11.113195 8.913052 7.937716 7.470614 30 C 10.597494 9.809868 7.586683 6.568782 6.139927 31 C 14.289507 13.516046 11.248586 10.248156 9.840712 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123568 5.452541 4.160391 2.760434 2.221623 35 H 7.487803 6.976924 6.342146 5.359617 3.797979 36 H 5.964515 4.904569 2.758845 2.181698 2.211475 37 H 9.279817 9.333726 7.032227 5.737961 5.863564 38 H 11.218085 10.984311 8.576772 7.390342 7.387656 39 H 13.432849 13.002699 10.603221 9.479045 9.310661 40 H 12.389243 11.395551 9.305748 8.417704 7.852803 41 H 9.921518 9.004407 6.888202 5.944427 5.410488 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725794 4.038877 3.620610 2.644911 22 C 3.104065 4.127115 4.621824 4.560538 3.864022 23 C 4.749561 5.578039 6.285472 6.595035 6.128449 24 C 4.827634 5.531217 5.927192 6.117645 5.736737 25 C 6.067559 6.585363 6.785181 7.002201 6.782392 26 C 7.181491 7.699362 8.009370 8.322469 8.108994 27 C 8.371939 8.778197 8.951749 9.268449 9.156061 28 C 8.607298 8.896275 8.841104 9.080295 9.073099 29 C 7.711416 7.960766 7.756739 7.893866 7.915867 30 C 6.402127 6.756026 6.652900 6.765538 6.684021 31 C 9.965138 10.178202 10.037237 10.281067 10.346894 32 H 5.610211 6.297470 7.014723 6.626630 5.763084 33 H 5.521706 6.145522 6.050654 4.955807 3.930055 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351444 3.677943 2.713041 37 H 5.576290 6.349200 7.144608 7.560277 7.137608 38 H 7.277490 7.886000 8.378707 8.743487 8.450267 39 H 9.256169 9.672151 9.917119 10.284044 10.163963 40 H 8.173693 8.321181 7.930542 7.993072 8.107858 41 H 5.810695 6.126975 5.869609 5.857353 5.793989 42 H 4.299661 5.241497 5.259019 4.250283 2.948864 43 H 4.684333 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467980 10.897947 33 H 5.015757 6.466235 8.799931 8.613835 9.790032 34 H 2.970567 3.095091 4.331103 4.712697 6.045212 35 H 4.853021 5.237651 6.648663 6.199370 6.863593 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737981 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155282 6.490846 6.216830 7.364723 43 H 3.071437 4.103665 6.084773 6.131388 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624967 12.745117 11.370420 33 H 11.060644 12.184822 12.180471 11.044716 9.796929 34 H 7.015346 8.278873 8.687544 7.934740 6.606633 35 H 8.041316 8.861606 8.658141 7.583770 6.612768 36 H 6.244971 7.312052 7.310662 6.236728 4.949911 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727356 9.769073 8.696814 7.431325 43 H 8.483096 9.704564 9.980978 9.093742 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076745 5.522960 6.069683 0.000000 35 H 9.764766 8.052927 7.048883 4.189956 0.000000 36 H 8.628126 6.888608 4.887028 3.979840 5.095577 37 H 6.626176 9.743992 9.777931 5.031113 7.448062 38 H 4.584320 11.783611 11.265965 6.951137 8.482815 39 H 2.673876 14.058049 13.157521 9.082822 9.814617 40 H 2.675496 13.214895 11.231987 8.519269 7.681376 41 H 4.599064 10.739686 8.923916 6.167852 5.861581 42 H 11.075944 5.193387 2.573587 4.777061 6.232667 43 H 11.342316 4.808167 3.534778 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585496 2.283910 0.000000 39 H 8.303454 4.712076 2.456257 0.000000 40 H 6.566181 6.320939 4.954723 4.299458 0.000000 41 H 4.166707 4.772106 4.293532 4.954556 2.478842 42 H 2.497738 7.499051 8.825648 10.684816 8.972523 43 H 3.210387 6.966717 8.492540 10.558844 9.547260 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906562484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565610709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000000240 0.000000121 2 9 -0.000000213 -0.000001744 0.000000077 3 9 -0.000001190 0.000000763 -0.000000125 4 8 0.000000992 0.000000385 0.000000102 5 1 0.000001075 0.000000527 0.000000042 6 7 0.000000040 0.000001388 -0.000000018 7 7 0.000000700 0.000001108 0.000000027 8 7 0.000000213 0.000001302 -0.000000032 9 7 0.000000055 0.000000045 -0.000000036 10 7 -0.000000911 -0.000001083 -0.000000017 11 6 0.000000612 0.000001081 -0.000000026 12 6 -0.000000139 0.000001554 -0.000000007 13 6 0.000000200 0.000001361 0.000000020 14 6 0.000000346 0.000000658 -0.000000020 15 6 -0.000000167 0.000000107 0.000000008 16 6 0.000000021 -0.000000673 -0.000000036 17 6 -0.000000599 -0.000001117 -0.000000034 18 6 -0.000001164 -0.000000942 -0.000000001 19 6 -0.000001379 -0.000000438 -0.000000048 20 6 -0.000000943 0.000000277 -0.000000117 21 6 -0.000000000 0.000000456 -0.000000020 22 6 0.000000332 0.000000078 -0.000000028 23 6 0.000001107 -0.000000584 0.000000082 24 6 0.000000431 -0.000000404 0.000000021 25 6 0.000000219 -0.000000520 0.000000027 26 6 0.000000551 -0.000000791 0.000000144 27 6 0.000000359 -0.000000861 0.000000034 28 6 -0.000000389 -0.000000780 0.000000043 29 6 -0.000000833 -0.000000625 0.000000024 30 6 -0.000000455 -0.000000325 0.000000047 31 6 -0.000000528 -0.000001073 -0.000000212 32 1 0.000000948 0.000000894 0.000000049 33 1 -0.000000658 0.000001802 -0.000000083 34 1 0.000000534 -0.000000748 0.000000042 35 1 -0.000001515 -0.000001428 -0.000000033 36 1 -0.000000395 0.000000782 -0.000000044 37 1 0.000001538 -0.000000798 0.000000092 38 1 0.000001162 -0.000000821 0.000000088 39 1 0.000000687 -0.000001101 0.000000022 40 1 -0.000001329 -0.000000523 -0.000000093 41 1 -0.000000841 -0.000000234 -0.000000040 42 1 -0.000000312 0.000001553 -0.000000050 43 1 0.000000573 0.000001733 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000064 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= -1.00D-11 DEPred=-3.40D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00329 0.00355 0.00657 0.01067 0.01337 Eigenvalues --- 0.01370 0.01567 0.01579 0.01752 0.01830 Eigenvalues --- 0.01906 0.01961 0.02051 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02294 0.02376 0.02393 Eigenvalues --- 0.02482 0.02535 0.02638 0.02678 0.03118 Eigenvalues --- 0.03624 0.04226 0.04795 0.05489 0.05617 Eigenvalues --- 0.05880 0.06265 0.06771 0.06919 0.07415 Eigenvalues --- 0.08227 0.08622 0.09288 0.10586 0.12281 Eigenvalues --- 0.13158 0.15334 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16012 0.16044 0.16087 0.16248 Eigenvalues --- 0.16825 0.17596 0.19523 0.21044 0.21172 Eigenvalues --- 0.22017 0.22617 0.22919 0.23544 0.23893 Eigenvalues --- 0.24015 0.24706 0.24799 0.24972 0.25021 Eigenvalues --- 0.25632 0.25716 0.25980 0.27217 0.28043 Eigenvalues --- 0.29486 0.30206 0.31076 0.31851 0.33159 Eigenvalues --- 0.33427 0.33887 0.34385 0.34974 0.35025 Eigenvalues --- 0.35210 0.35327 0.35398 0.35419 0.35453 Eigenvalues --- 0.35476 0.35618 0.35667 0.35848 0.36029 Eigenvalues --- 0.36077 0.36668 0.37694 0.40763 0.42357 Eigenvalues --- 0.42578 0.43924 0.44706 0.45895 0.46632 Eigenvalues --- 0.47424 0.47699 0.48383 0.49646 0.50503 Eigenvalues --- 0.51260 0.51982 0.52809 0.52984 0.54599 Eigenvalues --- 0.54910 0.56674 0.58306 0.59015 0.61459 Eigenvalues --- 0.64289 0.69010 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.07947519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.29195105D-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 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 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-0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000035 0.000004 NO Predicted change in Energy=-2.933907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678205 5.265772 7.283572 2 9 0 -1.111026 8.030016 3.892835 3 9 0 3.897581 9.709766 3.962278 4 8 0 3.114821 5.645533 4.846759 5 1 0 3.305220 5.419893 3.914577 6 7 0 5.271695 7.433078 0.934566 7 7 0 4.407511 6.016295 2.458062 8 7 0 4.979572 7.079152 3.073165 9 7 0 2.051289 7.512390 8.467067 10 7 0 -0.486818 9.388474 15.400560 11 6 0 4.606359 6.279135 1.178526 12 6 0 5.483544 7.910198 2.148483 13 6 0 4.950067 7.183754 4.521703 14 6 0 3.545549 6.938744 5.042104 15 6 0 2.435122 8.036277 4.933714 16 6 0 1.072689 7.564834 4.587347 17 6 0 0.123241 8.443646 4.216134 18 6 0 0.363705 9.863867 4.398390 19 6 0 1.651387 10.255469 4.347564 20 6 0 2.672412 9.404198 4.442845 21 6 0 3.087090 7.561457 6.294308 22 6 0 2.307772 6.889512 7.353869 23 6 0 1.028162 5.482491 8.855844 24 6 0 1.325804 6.727922 9.335111 25 6 0 0.937910 7.282065 10.646772 26 6 0 0.400849 6.469996 11.652978 27 6 0 0.030689 7.006962 12.875381 28 6 0 0.199823 8.375824 13.111725 29 6 0 0.742292 9.196086 12.116953 30 6 0 1.107096 8.648735 10.896910 31 6 0 -0.179955 8.936388 14.377777 32 1 0 4.258724 5.613541 0.402095 33 1 0 5.981550 8.834225 2.400709 34 1 0 0.846882 6.508622 4.651974 35 1 0 -0.458156 10.489151 4.741419 36 1 0 3.722809 8.338668 6.706015 37 1 0 0.461527 4.693802 9.328501 38 1 0 0.278795 5.404577 11.491283 39 1 0 -0.383073 6.371480 13.650038 40 1 0 0.873959 10.256042 12.302673 41 1 0 1.528085 9.277142 10.121268 42 1 0 5.324961 8.165701 4.797646 43 1 0 5.599279 6.415116 4.949501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975425 5.283230 0.000000 4 O 2.854144 4.945049 4.232377 0.000000 5 H 3.744470 5.129955 4.330840 0.977819 0.000000 6 N 7.610536 7.060228 4.029707 4.811724 4.098830 7 N 5.594456 6.047140 4.020501 2.741238 1.921504 8 N 5.649327 6.218632 2.980160 2.945878 2.502912 9 N 2.566544 5.584959 5.341384 4.209856 5.164887 10 N 9.357857 11.604429 12.253998 11.762827 12.730160 11 C 6.846355 6.566700 4.474468 4.010246 3.149164 12 C 6.916844 6.822424 3.007254 4.245027 3.750440 13 C 4.691658 6.152112 2.793103 2.416592 2.487033 14 C 3.363033 4.918880 2.994747 1.376983 1.906826 15 C 3.710856 3.695759 2.425498 2.487008 2.939587 16 C 3.594714 2.338237 3.601591 2.814484 3.168215 17 C 4.682517 1.341278 3.989128 4.144475 4.399887 18 C 5.585218 2.406954 3.564017 5.056087 5.351214 19 C 5.789467 3.576359 2.343421 4.862339 5.128882 20 C 5.117103 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859094 3.272689 2.401443 3.208893 22 C 1.742937 4.996767 4.688733 2.912801 3.870841 23 C 1.715099 5.974735 7.074631 4.522553 5.441050 24 C 2.543793 6.103438 6.661288 4.951509 5.917027 25 C 3.990563 7.097410 7.702977 6.407599 7.375249 26 C 4.708875 8.058488 9.048210 7.373601 8.331922 27 C 6.083945 9.112425 10.084712 8.707705 9.671471 28 C 6.769447 9.318039 9.958173 9.179399 10.147342 29 C 6.299594 8.510618 8.758907 8.431550 9.386544 30 C 4.982652 7.372920 7.549949 7.046596 8.000634 31 C 8.200849 10.565150 11.211915 10.607807 11.575436 32 H 7.357632 6.845351 5.439153 4.589617 3.644750 33 H 7.422600 7.292312 2.747362 4.936503 4.594802 34 H 3.026727 2.593132 4.475463 2.434422 2.787922 35 H 6.189529 2.682104 4.492988 6.019792 6.367420 36 H 3.735862 5.601357 3.072222 3.328582 4.060265 37 H 2.447283 6.568844 8.109422 5.294504 6.158277 38 H 4.436491 8.158488 9.397669 7.228471 8.158796 39 H 6.782577 9.923894 11.104992 9.500525 10.454101 40 H 7.123270 8.923044 8.888357 9.048143 9.982961 41 H 4.915907 6.878488 6.613232 6.597481 7.520611 42 H 5.280932 6.500694 2.262607 3.352369 3.521169 43 H 4.705709 6.982308 3.837330 2.602949 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625574 6.152781 0.000000 10 N 15.692324 14.241991 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201606 14.609861 13 C 3.610147 2.432271 1.452609 4.906813 12.360017 14 C 4.482836 2.875963 2.439847 3.780510 11.382389 15 C 4.939958 3.754930 3.294230 3.592544 10.950846 16 C 5.567030 4.248867 4.218100 4.001580 11.076249 17 C 6.188418 5.228558 5.172250 4.759731 11.240830 18 C 6.480369 5.909404 5.551313 4.993147 11.045231 19 C 5.720234 5.397873 4.773876 4.965351 11.291250 20 C 4.790575 4.292764 3.550330 4.489888 11.404056 21 C 5.789285 4.341408 3.766944 2.407525 9.951615 22 C 7.091386 5.398179 5.049644 1.301142 8.877149 23 C 9.195598 7.255106 7.183477 2.306171 7.770789 24 C 9.307871 7.569487 7.258467 1.376669 6.866863 25 C 10.636327 8.983055 8.586951 2.458409 5.391225 26 C 11.812579 10.040202 9.744175 3.736384 4.832167 27 C 13.047329 11.342775 10.980897 4.875604 3.509407 28 C 13.224821 11.694980 11.193750 5.074081 2.595322 29 C 12.193009 10.809213 10.209116 4.227289 3.511381 30 C 10.866003 9.435923 8.869648 2.843751 4.834318 31 C 14.584250 13.101580 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177893 33 H 2.148646 3.228253 2.129892 7.348123 14.530764 34 H 5.852582 4.211142 4.460635 4.124692 11.207337 35 H 7.527477 6.992488 6.631745 5.388773 10.715857 36 H 6.043904 4.889514 4.045174 2.564765 9.716900 37 H 10.054825 8.032603 8.076624 3.348709 7.733641 38 H 11.852770 9.950858 9.786021 4.090292 5.633830 39 H 13.956598 12.179334 11.879773 5.838748 3.489605 40 H 12.511717 11.286178 10.589263 4.860617 3.493035 41 H 10.090128 8.811864 8.149826 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152930 43 H 4.154909 2.790455 2.084614 5.115223 12.454158 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615603 1.517734 0.000000 15 C 4.680091 4.131136 2.687284 1.565047 0.000000 16 C 5.075422 5.052027 3.896613 2.591106 1.482718 17 C 5.831853 5.769973 4.997895 3.828727 2.454723 18 C 6.420120 5.923821 5.313467 4.369764 2.813792 19 C 5.880977 5.002167 4.510770 3.882125 2.425413 20 C 4.915480 3.924104 3.181871 2.683271 1.472572 21 C 5.488511 4.801299 2.599129 1.471724 1.581686 22 C 6.617471 6.182505 3.884516 2.622742 2.681126 23 C 8.507605 8.410284 6.087726 4.796095 4.887173 24 C 8.803029 8.386429 6.042512 4.837522 4.723841 25 C 10.203483 9.658067 7.322810 6.191120 5.953949 26 C 11.288794 10.873977 8.488811 7.335702 7.193053 27 C 12.581054 12.067138 9.696158 8.585985 8.361272 28 C 12.892436 12.178965 9.888091 8.853128 8.484794 29 C 11.961973 11.113207 8.913062 7.937716 7.470593 30 C 10.597492 9.809878 7.586690 6.568781 6.139908 31 C 14.289507 13.516061 11.248602 10.248159 9.840689 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878651 4.062501 4.430574 34 H 5.123590 5.452570 4.160397 2.760437 2.221624 35 H 7.487840 6.976970 6.342145 5.359613 3.797977 36 H 5.964518 4.904577 2.758842 2.181699 2.211476 37 H 9.279817 9.333730 7.032223 5.737958 5.863563 38 H 11.218093 10.984327 8.576788 7.390349 7.387645 39 H 13.432854 13.002716 10.603239 9.479051 9.310644 40 H 12.389239 11.395562 9.305756 8.417703 7.852779 41 H 9.921514 9.004415 6.888205 5.944424 5.410469 42 H 4.144098 2.666176 1.086697 2.175198 2.895934 43 H 3.901876 3.177163 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332754 0.000000 21 C 2.640367 3.725784 4.038864 3.620601 2.644914 22 C 3.104051 4.127092 4.621800 4.560523 3.864022 23 C 4.749547 5.578013 6.285447 6.595021 6.128450 24 C 4.827603 5.531165 5.927141 6.117615 5.736730 25 C 6.067517 6.585291 6.785108 7.002157 6.782378 26 C 7.181447 7.699286 8.009293 8.322423 8.108980 27 C 8.371888 8.778109 8.951659 9.268394 9.156043 28 C 8.607243 8.896180 8.841004 9.080233 9.073078 29 C 7.711363 7.960674 7.756641 7.893805 7.915845 30 C 6.402079 6.755946 6.652815 6.765485 6.684003 31 C 9.965079 10.178099 10.037128 10.281000 10.346870 32 H 5.610232 6.297508 7.014757 6.626645 5.763083 33 H 5.521744 6.145576 6.050708 4.955854 3.930087 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480044 4.378061 4.351430 3.677935 2.713047 37 H 5.576280 6.349179 7.144588 7.560267 7.137611 38 H 7.277452 7.885932 8.378640 8.743447 8.450257 39 H 9.256118 9.672062 9.917028 10.283989 10.163945 40 H 8.173637 8.321086 7.930438 7.993006 8.107834 41 H 5.810651 6.126900 5.869528 5.857301 5.793972 42 H 4.299661 5.241498 5.259014 4.250276 2.948860 43 H 4.684338 5.885554 6.293555 5.540441 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973776 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050943 9.467979 10.897944 33 H 5.015770 6.466247 8.799940 8.613850 9.790049 34 H 2.970564 3.095079 4.331088 4.712667 6.045172 35 H 4.853002 5.237618 6.648629 6.199303 6.863497 36 H 1.085218 2.126522 4.476676 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841485 2.741014 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759198 4.155281 6.490845 6.216836 7.364734 43 H 3.071432 4.103663 6.084769 6.131395 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624962 12.745110 11.370414 33 H 11.060664 12.184843 12.180492 11.044735 9.796946 34 H 7.015304 8.278825 8.687492 7.934690 6.606590 35 H 8.041215 8.861487 8.658009 7.583640 6.612656 36 H 6.244981 7.312063 7.310673 6.236737 4.949919 37 H 2.926045 4.256371 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609173 9.727374 9.769089 8.696827 7.431334 43 H 8.483117 9.704589 9.981002 9.093760 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469400 4.163579 0.000000 34 H 10.076690 5.522980 6.069715 0.000000 35 H 9.764623 8.052966 7.048937 4.189957 0.000000 36 H 8.628138 6.888609 4.887039 3.979838 5.095554 37 H 6.626177 9.743991 9.777938 5.031101 7.448034 38 H 4.584319 11.783615 11.265986 6.951099 8.482726 39 H 2.673876 14.058049 13.157544 9.082772 9.814497 40 H 2.675496 13.214885 11.232005 8.519218 7.681238 41 H 4.599063 10.739678 8.923932 6.167813 5.861475 42 H 11.075963 5.193386 2.573586 4.777062 6.232657 43 H 11.342342 4.808172 3.534765 4.762619 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585507 2.283904 0.000000 39 H 8.303466 4.712073 2.456256 0.000000 40 H 6.566189 6.320942 4.954723 4.299458 0.000000 41 H 4.166713 4.772110 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825665 10.684836 8.972534 43 H 3.210379 6.966711 8.492564 10.558872 9.547276 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916361898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575409954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000040 -0.000026 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 1676. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001159 -0.000000218 0.000000030 2 9 -0.000000296 -0.000001816 -0.000000028 3 9 -0.000001045 0.000000834 -0.000000057 4 8 0.000000929 0.000000460 0.000000023 5 1 0.000001109 0.000000458 0.000000049 6 7 -0.000000014 0.000001455 -0.000000048 7 7 0.000000840 0.000000962 0.000000038 8 7 0.000000227 0.000001358 -0.000000011 9 7 0.000000029 -0.000000055 0.000000032 10 7 -0.000000819 -0.000001110 -0.000000043 11 6 0.000000600 0.000001079 0.000000063 12 6 -0.000000204 0.000001537 0.000000013 13 6 0.000000138 0.000001351 -0.000000067 14 6 0.000000339 0.000000800 -0.000000003 15 6 -0.000000388 -0.000000095 -0.000000142 16 6 -0.000000029 -0.000000586 0.000000042 17 6 -0.000000325 -0.000001077 0.000000036 18 6 -0.000001271 -0.000001180 -0.000000080 19 6 -0.000001431 -0.000000096 -0.000000110 20 6 -0.000000891 0.000000070 0.000000027 21 6 -0.000000015 0.000000399 0.000000111 22 6 0.000000425 0.000000068 0.000000052 23 6 0.000001121 -0.000000455 0.000000062 24 6 0.000000500 -0.000000297 0.000000044 25 6 0.000000160 -0.000000495 0.000000026 26 6 0.000000714 -0.000000728 -0.000000034 27 6 0.000000340 -0.000000818 0.000000064 28 6 -0.000000335 -0.000000855 -0.000000017 29 6 -0.000000779 -0.000000597 0.000000016 30 6 -0.000000586 -0.000000537 -0.000000107 31 6 -0.000000664 -0.000000974 0.000000035 32 1 0.000000959 0.000000876 0.000000012 33 1 -0.000000693 0.000001860 -0.000000072 34 1 0.000000547 -0.000000739 0.000000045 35 1 -0.000001492 -0.000001400 -0.000000077 36 1 -0.000000365 0.000000848 -0.000000035 37 1 0.000001469 -0.000000833 0.000000135 38 1 0.000001175 -0.000000878 0.000000054 39 1 0.000000678 -0.000001115 0.000000079 40 1 -0.000001315 -0.000000488 -0.000000058 41 1 -0.000000809 -0.000000224 -0.000000063 42 1 -0.000000310 0.000001586 -0.000000038 43 1 0.000000617 0.000001664 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 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 0.000000158 RMS 0.000000043 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 147 173 DE= 3.32D-11 DEPred=-2.93D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00314 0.00337 0.00652 0.01067 0.01337 Eigenvalues --- 0.01370 0.01560 0.01580 0.01751 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02294 0.02377 0.02396 Eigenvalues --- 0.02480 0.02535 0.02639 0.02677 0.03104 Eigenvalues --- 0.03625 0.04177 0.04795 0.05497 0.05618 Eigenvalues --- 0.05880 0.06265 0.06759 0.06919 0.07412 Eigenvalues --- 0.08227 0.08648 0.09291 0.10590 0.12289 Eigenvalues --- 0.13148 0.15341 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16012 0.16046 0.16089 0.16248 Eigenvalues --- 0.16838 0.17598 0.19522 0.21073 0.21178 Eigenvalues --- 0.22017 0.22614 0.22919 0.23549 0.23894 Eigenvalues --- 0.24011 0.24715 0.24799 0.24975 0.25023 Eigenvalues --- 0.25670 0.25713 0.25980 0.27220 0.28043 Eigenvalues --- 0.29488 0.30211 0.31077 0.31873 0.33160 Eigenvalues --- 0.33436 0.33888 0.34393 0.34974 0.35026 Eigenvalues --- 0.35210 0.35328 0.35398 0.35421 0.35454 Eigenvalues --- 0.35486 0.35618 0.35667 0.35853 0.36031 Eigenvalues --- 0.36079 0.36666 0.37737 0.40756 0.42360 Eigenvalues --- 0.42578 0.43895 0.44723 0.45894 0.46633 Eigenvalues --- 0.47448 0.47703 0.48384 0.49692 0.50502 Eigenvalues --- 0.51369 0.52012 0.52814 0.53021 0.54599 Eigenvalues --- 0.54994 0.56676 0.58316 0.59063 0.61465 Eigenvalues --- 0.64290 0.69017 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.14854179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13594235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -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 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.161091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678169 5.265785 7.283563 2 9 0 -1.111013 8.030003 3.892769 3 9 0 3.897589 9.709773 3.962306 4 8 0 3.114817 5.645535 4.846765 5 1 0 3.305225 5.419891 3.914585 6 7 0 5.271693 7.433084 0.934579 7 7 0 4.407525 6.016290 2.458074 8 7 0 4.979575 7.079153 3.073178 9 7 0 2.051280 7.512393 8.467070 10 7 0 -0.486772 9.388459 15.400587 11 6 0 4.606369 6.279134 1.178539 12 6 0 5.483538 7.910205 2.148497 13 6 0 4.950065 7.183755 4.521716 14 6 0 3.545545 6.938747 5.042109 15 6 0 2.435116 8.036278 4.933708 16 6 0 1.072690 7.564831 4.587324 17 6 0 0.123247 8.443638 4.216088 18 6 0 0.363703 9.863860 4.398341 19 6 0 1.651385 10.255468 4.347538 20 6 0 2.672410 9.404200 4.442842 21 6 0 3.087075 7.561461 6.294308 22 6 0 2.307753 6.889518 7.353867 23 6 0 1.028132 5.482503 8.855838 24 6 0 1.325789 6.727928 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400855 6.469994 11.652985 27 6 0 0.030707 7.006956 12.875394 28 6 0 0.199843 8.375817 13.111741 29 6 0 0.742303 9.196083 12.116966 30 6 0 1.107094 8.648736 10.896918 31 6 0 -0.179921 8.936377 14.377799 32 1 0 4.258741 5.613537 0.402107 33 1 0 5.981534 8.834238 2.400722 34 1 0 0.846884 6.508619 4.651952 35 1 0 -0.458167 10.489144 4.741349 36 1 0 3.722789 8.338675 6.706017 37 1 0 0.461489 4.693817 9.328493 38 1 0 0.278801 5.404576 11.491288 39 1 0 -0.383047 6.371471 13.650053 40 1 0 0.873972 10.256037 12.302689 41 1 0 1.528076 9.277145 10.121273 42 1 0 5.324959 8.165701 4.797661 43 1 0 5.599274 6.415115 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854147 4.945042 4.232379 0.000000 5 H 3.744472 5.129943 4.330849 0.977819 0.000000 6 N 7.610533 7.060180 4.029715 4.811720 4.098827 7 N 5.594460 6.047120 4.020518 2.741240 1.921505 8 N 5.649330 6.218610 2.980168 2.945877 2.502911 9 N 2.566544 5.585001 5.341370 4.209855 5.164887 10 N 9.357857 11.604522 12.253984 11.762826 12.730161 11 C 6.846353 6.566662 4.474484 4.010244 3.149162 12 C 6.916841 6.822385 3.007255 4.245023 3.750437 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939589 16 C 3.594708 2.338236 3.601594 2.814479 3.168211 17 C 4.682514 1.341278 3.989131 4.144470 4.399879 18 C 5.585215 2.406953 3.564017 5.056084 5.351209 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996786 4.688721 2.912801 3.870842 23 C 1.715099 5.974759 7.074620 4.522555 5.441053 24 C 2.543793 6.103481 6.661275 4.951510 5.917028 25 C 3.990563 7.097471 7.702963 6.407599 7.375250 26 C 4.708875 8.058556 9.048197 7.373599 8.331921 27 C 6.083945 9.112502 10.084699 8.707703 9.671471 28 C 6.769447 9.318121 9.958159 9.179398 10.147343 29 C 6.299593 8.510696 8.758893 8.431551 9.386546 30 C 4.982652 7.372987 7.549934 7.046597 8.000637 31 C 8.200849 10.565239 11.211901 10.607806 11.575437 32 H 7.357630 6.845312 5.439172 4.589615 3.644749 33 H 7.422596 7.292271 2.747349 4.936498 4.594798 34 H 3.026722 2.593131 4.475467 2.434417 2.787917 35 H 6.189528 2.682102 4.492988 6.019790 6.367416 36 H 3.735865 5.601365 3.072201 3.328582 4.060265 37 H 2.447283 6.568865 8.109412 5.294507 6.158280 38 H 4.436490 8.158550 9.397655 7.228467 8.158793 39 H 6.782577 9.923973 11.104979 9.500522 10.454099 40 H 7.123270 8.923124 8.888344 9.048145 9.982965 41 H 4.915907 6.878548 6.613217 6.597483 7.520615 42 H 5.280938 6.500691 2.262601 3.352369 3.521167 43 H 4.705720 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692317 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906810 12.360006 14 C 4.482830 2.875965 2.439846 3.780509 11.382386 15 C 4.939944 3.754932 3.294227 3.592552 10.950861 16 C 5.567004 4.248860 4.218089 4.001602 11.076290 17 C 6.188378 5.228544 5.172232 4.759766 11.240899 18 C 6.480331 5.909393 5.551299 4.993182 11.045304 19 C 5.720208 5.397872 4.773869 4.965372 11.291293 20 C 4.790562 4.292769 3.550329 4.489893 11.404071 21 C 5.789278 4.341409 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183478 2.306171 7.770789 24 C 9.307865 7.569489 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812571 10.040201 9.744169 3.736382 4.832167 27 C 13.047322 11.342774 10.980890 4.875603 3.509407 28 C 13.224814 11.694981 11.193745 5.074080 2.595322 29 C 12.193003 10.809215 10.209112 4.227290 3.511381 30 C 10.865997 9.435926 8.869645 2.843752 4.834318 31 C 14.584243 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148646 3.228254 2.129892 7.348111 14.530747 34 H 5.852558 4.211135 4.460625 4.124712 11.207375 35 H 7.527436 6.992477 6.631732 5.388818 10.715954 36 H 6.043898 4.889515 4.045173 2.564760 9.716892 37 H 10.054822 8.032608 8.076626 3.348709 7.733640 38 H 11.852760 9.950854 9.786013 4.090289 5.633831 39 H 13.956590 12.179332 11.879765 5.838747 3.489605 40 H 12.511712 11.286181 10.589260 4.860618 3.493034 41 H 10.090123 8.811868 8.149826 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960680 12.152917 43 H 4.154912 2.790449 2.084614 5.115219 12.454140 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680085 4.131123 2.687286 1.565048 0.000000 16 C 5.075404 5.052004 3.896610 2.591104 1.482717 17 C 5.831824 5.769940 4.997889 3.828725 2.454722 18 C 6.420094 5.923789 5.313465 4.369765 2.813793 19 C 5.880963 5.002144 4.510771 3.882128 2.425415 20 C 4.915477 3.924090 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471724 1.581687 22 C 6.617468 6.182499 3.884517 2.622742 2.681128 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803027 8.386422 6.042510 4.837522 4.723847 25 C 10.203482 9.658059 7.322804 6.191118 5.953959 26 C 11.288791 10.873967 8.488802 7.335699 7.193062 27 C 12.581051 12.067127 9.696148 8.585982 8.361284 28 C 12.892435 12.178956 9.888082 8.853127 8.484807 29 C 11.961973 11.113198 8.913056 7.937716 7.470606 30 C 10.597492 9.809871 7.586686 6.568781 6.139920 31 C 14.289506 13.516051 11.248592 10.248157 9.840703 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123573 5.452549 4.160393 2.760435 2.221624 35 H 7.487812 6.976938 6.342146 5.359616 3.797978 36 H 5.964516 4.904571 2.758845 2.181698 2.211476 37 H 9.279818 9.333728 7.032227 5.737961 5.863564 38 H 11.218088 10.984316 8.576778 7.390345 7.387652 39 H 13.432851 13.002704 10.603228 9.479047 9.310655 40 H 12.389240 11.395554 9.305751 8.417703 7.852794 41 H 9.921515 9.004408 6.888203 5.944425 5.410481 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127108 4.621816 4.560533 3.864022 23 C 4.749557 5.578030 6.285462 6.595029 6.128449 24 C 4.827624 5.531199 5.927173 6.117633 5.736733 25 C 6.067545 6.585338 6.785155 7.002184 6.782386 26 C 7.181476 7.699336 8.009343 8.322451 8.108987 27 C 8.371921 8.778166 8.951717 9.268428 9.156053 28 C 8.607279 8.896242 8.841068 9.080271 9.073090 29 C 7.711398 7.960734 7.756703 7.893842 7.915858 30 C 6.402110 6.755998 6.652869 6.765517 6.684013 31 C 9.965118 10.178166 10.037198 10.281042 10.346884 32 H 5.610215 6.297479 7.014731 6.626633 5.763082 33 H 5.521718 6.145539 6.050671 4.955823 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677939 2.713042 37 H 5.576287 6.349192 7.144600 7.560273 7.137608 38 H 7.277478 7.885977 8.378683 8.743472 8.450262 39 H 9.256152 9.672120 9.917086 10.284023 10.163955 40 H 8.173673 8.321147 7.930504 7.993047 8.107847 41 H 5.810679 6.126948 5.869579 5.857333 5.793981 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467979 10.897945 33 H 5.015762 6.466239 8.799934 8.613840 9.790037 34 H 2.970567 3.095088 4.331099 4.712687 6.045199 35 H 4.853014 5.237640 6.648650 6.199346 6.863559 36 H 1.085218 2.126521 4.476676 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889921 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216832 7.364727 43 H 3.071436 4.103665 6.084773 6.131391 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745113 11.370417 33 H 11.060650 12.184829 12.180477 11.044721 9.796934 34 H 7.015333 8.278858 8.687527 7.934723 6.606619 35 H 8.041280 8.861564 8.658094 7.583723 6.612728 36 H 6.244974 7.312056 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727362 9.769078 8.696819 7.431329 43 H 8.483104 9.704574 9.980988 9.093750 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076727 5.522964 6.069693 0.000000 35 H 9.764715 8.052937 7.048900 4.189956 0.000000 36 H 8.628130 6.888607 4.887031 3.979839 5.095569 37 H 6.626176 9.743992 9.777933 5.031110 7.448051 38 H 4.584320 11.783612 11.265972 6.951125 8.482784 39 H 2.673876 14.058049 13.157528 9.082806 9.814575 40 H 2.675495 13.214890 11.231992 8.519252 7.681327 41 H 4.599063 10.739681 8.923921 6.167839 5.861543 42 H 11.075951 5.193386 2.573586 4.777061 6.232665 43 H 11.342326 4.808169 3.534774 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299458 0.000000 41 H 4.166709 4.772107 4.293532 4.954555 2.478841 42 H 2.497738 7.499051 8.825654 10.684823 8.972527 43 H 3.210385 6.966716 8.492549 10.558855 9.547267 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910927773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569975905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000025 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2628 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001256 -0.000000291 0.000000145 2 9 -0.000000131 -0.000001726 0.000000112 3 9 -0.000001221 0.000000727 -0.000000141 4 8 0.000000967 0.000000388 0.000000090 5 1 0.000001068 0.000000516 0.000000027 6 7 0.000000083 0.000001373 -0.000000037 7 7 0.000000670 0.000001100 0.000000039 8 7 0.000000233 0.000001287 -0.000000020 9 7 -0.000000028 0.000000083 -0.000000017 10 7 -0.000000891 -0.000001129 -0.000000139 11 6 0.000000613 0.000001119 -0.000000001 12 6 -0.000000180 0.000001550 -0.000000039 13 6 0.000000179 0.000001363 0.000000029 14 6 0.000000363 0.000000644 0.000000011 15 6 0.000000029 0.000000139 0.000000075 16 6 -0.000000048 -0.000000676 -0.000000069 17 6 -0.000000818 -0.000001104 -0.000000096 18 6 -0.000000961 -0.000000814 -0.000000004 19 6 -0.000001405 -0.000000669 -0.000000014 20 6 -0.000001034 0.000000506 -0.000000194 21 6 0.000000043 0.000000475 -0.000000046 22 6 0.000000350 0.000000086 -0.000000015 23 6 0.000001130 -0.000000563 0.000000095 24 6 0.000000437 -0.000000440 0.000000001 25 6 0.000000222 -0.000000520 0.000000035 26 6 0.000000575 -0.000000783 0.000000079 27 6 0.000000328 -0.000001101 -0.000000038 28 6 -0.000000343 -0.000000874 -0.000000129 29 6 -0.000000725 -0.000000487 -0.000000166 30 6 -0.000000440 -0.000000395 -0.000000005 31 6 -0.000000678 -0.000000841 0.000000326 32 1 0.000000944 0.000000890 0.000000042 33 1 -0.000000643 0.000001812 -0.000000073 34 1 0.000000518 -0.000000873 0.000000046 35 1 -0.000001529 -0.000001434 0.000000002 36 1 -0.000000397 0.000000779 -0.000000041 37 1 0.000001550 -0.000000784 0.000000086 38 1 0.000001156 -0.000000806 0.000000095 39 1 0.000000650 -0.000001102 0.000000072 40 1 -0.000001330 -0.000000473 -0.000000051 41 1 -0.000000828 -0.000000233 -0.000000025 42 1 -0.000000313 0.000001557 -0.000000049 43 1 0.000000580 0.000001726 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000090 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 147 174 DE= -3.41D-11 DEPred=-1.16D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00345 0.00644 0.01069 0.01353 Eigenvalues --- 0.01368 0.01549 0.01578 0.01758 0.01830 Eigenvalues --- 0.01906 0.01957 0.02049 0.02080 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02296 0.02382 0.02402 Eigenvalues --- 0.02475 0.02536 0.02639 0.02672 0.03034 Eigenvalues --- 0.03618 0.04129 0.04859 0.05528 0.05618 Eigenvalues --- 0.05881 0.06264 0.06744 0.06919 0.07409 Eigenvalues --- 0.08227 0.08763 0.09313 0.10588 0.12330 Eigenvalues --- 0.13171 0.15380 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16021 0.16056 0.16093 0.16260 Eigenvalues --- 0.16842 0.17613 0.19522 0.21109 0.21344 Eigenvalues --- 0.22017 0.22613 0.22916 0.23628 0.23898 Eigenvalues --- 0.24020 0.24744 0.24805 0.24985 0.25030 Eigenvalues --- 0.25701 0.25864 0.25980 0.27212 0.28029 Eigenvalues --- 0.29659 0.30222 0.31080 0.32091 0.33169 Eigenvalues --- 0.33409 0.33891 0.34419 0.34975 0.35031 Eigenvalues --- 0.35212 0.35333 0.35398 0.35419 0.35458 Eigenvalues --- 0.35492 0.35618 0.35667 0.35906 0.36029 Eigenvalues --- 0.36077 0.36664 0.38038 0.41150 0.42527 Eigenvalues --- 0.42618 0.44122 0.44745 0.45899 0.46633 Eigenvalues --- 0.47430 0.47727 0.48388 0.49794 0.50492 Eigenvalues --- 0.51948 0.52181 0.52861 0.53187 0.54600 Eigenvalues --- 0.55485 0.56752 0.58330 0.59737 0.61565 Eigenvalues --- 0.64332 0.69079 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.81266589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29539 0.70461 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 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 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0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000017 0.000004 NO Predicted change in Energy=-3.630019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678196 5.265775 7.283570 2 9 0 -1.111021 8.030012 3.892816 3 9 0 3.897584 9.709768 3.962287 4 8 0 3.114820 5.645533 4.846761 5 1 0 3.305222 5.419892 3.914579 6 7 0 5.271692 7.433081 0.934569 7 7 0 4.407515 6.016293 2.458065 8 7 0 4.979572 7.079153 3.073168 9 7 0 2.051287 7.512390 8.467068 10 7 0 -0.486806 9.388471 15.400567 11 6 0 4.606360 6.279136 1.178529 12 6 0 5.483541 7.910201 2.148487 13 6 0 4.950067 7.183754 4.521706 14 6 0 3.545549 6.938745 5.042105 15 6 0 2.435121 8.036277 4.933713 16 6 0 1.072690 7.564833 4.587341 17 6 0 0.123243 8.443643 4.216121 18 6 0 0.363705 9.863865 4.398377 19 6 0 1.651387 10.255468 4.347558 20 6 0 2.672412 9.404198 4.442845 21 6 0 3.087087 7.561457 6.294308 22 6 0 2.307768 6.889513 7.353869 23 6 0 1.028154 5.482494 8.855842 24 6 0 1.325801 6.727924 9.335111 25 6 0 0.937909 7.282066 10.646773 26 6 0 0.400850 6.469996 11.652979 27 6 0 0.030693 7.006961 12.875385 28 6 0 0.199828 8.375822 13.111729 29 6 0 0.742295 9.196085 12.116956 30 6 0 1.107096 8.648735 10.896912 31 6 0 -0.179947 8.936386 14.377782 32 1 0 4.258727 5.613541 0.402098 33 1 0 5.981543 8.834230 2.400712 34 1 0 0.846883 6.508620 4.651968 35 1 0 -0.458158 10.489148 4.741400 36 1 0 3.722804 8.338670 6.706016 37 1 0 0.461516 4.693806 9.328499 38 1 0 0.278796 5.404577 11.491284 39 1 0 -0.383067 6.371478 13.650042 40 1 0 0.873963 10.256041 12.302677 41 1 0 1.528083 9.277143 10.121269 42 1 0 5.324961 8.165701 4.797650 43 1 0 5.599278 6.415115 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975423 5.283231 0.000000 4 O 2.854145 4.945047 4.232378 0.000000 5 H 3.744471 5.129951 4.330843 0.977819 0.000000 6 N 7.610535 7.060212 4.029709 4.811722 4.098829 7 N 5.594458 6.047133 4.020506 2.741239 1.921504 8 N 5.649328 6.218624 2.980163 2.945878 2.502912 9 N 2.566544 5.584971 5.341379 4.209856 5.164887 10 N 9.357857 11.604455 12.253993 11.762827 12.730161 11 C 6.846354 6.566687 4.474473 4.010245 3.149164 12 C 6.916843 6.822411 3.007254 4.245025 3.750439 13 C 4.691660 6.152109 2.793102 2.416591 2.487032 14 C 3.363034 4.918879 2.994747 1.376983 1.906826 15 C 3.710855 3.695759 2.425498 2.487008 2.939588 16 C 3.594712 2.338236 3.601592 2.814482 3.168214 17 C 4.682517 1.341278 3.989129 4.144473 4.399884 18 C 5.585217 2.406954 3.564017 5.056086 5.351212 19 C 5.789467 3.576359 2.343421 4.862340 5.128883 20 C 5.117102 4.062670 1.351057 3.806105 4.068686 21 C 2.869455 4.859096 3.272685 2.401443 3.208893 22 C 1.742937 4.996773 4.688729 2.912801 3.870842 23 C 1.715099 5.974742 7.074627 4.522554 5.441051 24 C 2.543793 6.103450 6.661283 4.951510 5.917028 25 C 3.990563 7.097427 7.702971 6.407599 7.375249 26 C 4.708875 8.058507 9.048205 7.373600 8.331922 27 C 6.083945 9.112446 10.084707 8.707705 9.671471 28 C 6.769447 9.318061 9.958167 9.179399 10.147343 29 C 6.299593 8.510640 8.758901 8.431550 9.386545 30 C 4.982652 7.372938 7.549943 7.046596 8.000635 31 C 8.200849 10.565175 11.211909 10.607807 11.575437 32 H 7.357631 6.845337 5.439159 4.589616 3.644749 33 H 7.422598 7.292298 2.747357 4.936501 4.594801 34 H 3.026727 2.593132 4.475464 2.434420 2.787920 35 H 6.189528 2.682103 4.492988 6.019791 6.367419 36 H 3.735863 5.601359 3.072215 3.328582 4.060265 37 H 2.447283 6.568850 8.109418 5.294505 6.158278 38 H 4.436490 8.158505 9.397664 7.228470 8.158795 39 H 6.782577 9.923915 11.104987 9.500525 10.454101 40 H 7.123270 8.923067 8.888351 9.048144 9.982962 41 H 4.915907 6.878505 6.613226 6.597481 7.520612 42 H 5.280934 6.500693 2.262605 3.352369 3.521168 43 H 4.705712 6.982306 3.837329 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625574 6.152780 0.000000 10 N 15.692321 14.241991 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906813 12.360015 14 C 4.482834 2.875964 2.439847 3.780510 11.382388 15 C 4.939953 3.754930 3.294229 3.592546 10.950850 16 C 5.567021 4.248864 4.218096 4.001586 11.076260 17 C 6.188404 5.228554 5.172244 4.759741 11.240849 18 C 6.480356 5.909401 5.551309 4.993156 11.045250 19 C 5.720225 5.397873 4.773874 4.965356 11.291260 20 C 4.790570 4.292766 3.550330 4.489889 11.404059 21 C 5.789282 4.341408 3.766943 2.407524 9.951614 22 C 7.091384 5.398180 5.049643 1.301142 8.877149 23 C 9.195596 7.255107 7.183477 2.306171 7.770789 24 C 9.307868 7.569488 7.258466 1.376669 6.866863 25 C 10.636325 8.983056 8.586950 2.458409 5.391225 26 C 11.812576 10.040202 9.744174 3.736383 4.832167 27 C 13.047327 11.342775 10.980895 4.875604 3.509407 28 C 13.224818 11.694981 11.193749 5.074081 2.595322 29 C 12.193007 10.809213 10.209115 4.227289 3.511381 30 C 10.866000 9.435924 8.869647 2.843751 4.834318 31 C 14.584248 13.101580 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177894 33 H 2.148646 3.228254 2.129892 7.348119 14.530758 34 H 5.852573 4.211139 4.460631 4.124698 11.207348 35 H 7.527463 6.992484 6.631741 5.388785 10.715882 36 H 6.043902 4.889514 4.045174 2.564763 9.716898 37 H 10.054824 8.032605 8.076625 3.348709 7.733641 38 H 11.852767 9.950857 9.786019 4.090291 5.633830 39 H 13.956596 12.179334 11.879771 5.838748 3.489605 40 H 12.511715 11.286179 10.589262 4.860617 3.493034 41 H 10.090125 8.811865 8.149826 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152927 43 H 4.154910 2.790453 2.084614 5.115223 12.454154 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615601 1.517734 0.000000 15 C 4.680088 4.131131 2.687284 1.565048 0.000000 16 C 5.075415 5.052019 3.896612 2.591105 1.482718 17 C 5.831843 5.769962 4.997893 3.828726 2.454723 18 C 6.420111 5.923810 5.313466 4.369764 2.813792 19 C 5.880972 5.002160 4.510771 3.882126 2.425413 20 C 4.915479 3.924099 3.181872 2.683271 1.472572 21 C 5.488510 4.801297 2.599130 1.471724 1.581687 22 C 6.617470 6.182503 3.884517 2.622742 2.681127 23 C 8.507605 8.410283 6.087727 4.796095 4.887173 24 C 8.803028 8.386427 6.042512 4.837522 4.723842 25 C 10.203482 9.658064 7.322809 6.191119 5.953952 26 C 11.288793 10.873974 8.488809 7.335701 7.193055 27 C 12.581053 12.067134 9.696156 8.585984 8.361275 28 C 12.892435 12.178962 9.888089 8.853128 8.484797 29 C 11.961972 11.113204 8.913060 7.937716 7.470596 30 C 10.597491 9.809875 7.586689 6.568781 6.139911 31 C 14.289506 13.516058 11.248600 10.248158 9.840692 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878651 4.062498 4.430568 34 H 5.123583 5.452562 4.160395 2.760436 2.221624 35 H 7.487831 6.976959 6.342145 5.359614 3.797977 36 H 5.964517 4.904575 2.758843 2.181698 2.211476 37 H 9.279818 9.333729 7.032225 5.737959 5.863563 38 H 11.218091 10.984324 8.576786 7.390348 7.387646 39 H 13.432853 13.002712 10.603236 9.479050 9.310646 40 H 12.389238 11.395558 9.305755 8.417703 7.852783 41 H 9.921514 9.004412 6.888204 5.944424 5.410472 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725786 4.038866 3.620603 2.644913 22 C 3.104054 4.127096 4.621804 4.560526 3.864022 23 C 4.749550 5.578017 6.285451 6.595023 6.128449 24 C 4.827609 5.531175 5.927149 6.117619 5.736730 25 C 6.067524 6.585304 6.785120 7.002163 6.782379 26 C 7.181455 7.699299 8.009306 8.322429 8.108981 27 C 8.371897 8.778124 8.951673 9.268402 9.156044 28 C 8.607253 8.896196 8.841020 9.080242 9.073080 29 C 7.711372 7.960690 7.756657 7.893814 7.915847 30 C 6.402087 6.755960 6.652829 6.765493 6.684005 31 C 9.965089 10.178117 10.037146 10.281010 10.346872 32 H 5.610225 6.297498 7.014748 6.626641 5.763082 33 H 5.521735 6.145563 6.050695 4.955843 3.930079 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378063 4.351432 3.677936 2.713046 37 H 5.576282 6.349182 7.144591 7.560269 7.137610 38 H 7.277459 7.885944 8.378650 8.743453 8.450257 39 H 9.256127 9.672077 9.917043 10.283997 10.163947 40 H 8.173647 8.321103 7.930455 7.993016 8.107836 41 H 5.810659 6.126914 5.869541 5.857309 5.793973 42 H 4.299661 5.241498 5.259015 4.250278 2.948861 43 H 4.684337 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467979 10.897944 33 H 5.015767 6.466244 8.799938 8.613847 9.790045 34 H 2.970565 3.095082 4.331092 4.712673 6.045180 35 H 4.853005 5.237624 6.648634 6.199314 6.863513 36 H 1.085218 2.126522 4.476676 3.905415 4.939800 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474338 3.737270 4.031202 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216835 7.364732 43 H 3.071433 4.103664 6.084770 6.131395 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624962 12.745110 11.370414 33 H 11.060659 12.184839 12.180487 11.044730 9.796942 34 H 7.015312 8.278834 8.687502 7.934700 6.606598 35 H 8.041232 8.861507 8.658031 7.583662 6.612675 36 H 6.244979 7.312061 7.310671 6.236735 4.949917 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727371 9.769087 8.696825 7.431333 43 H 8.483115 9.704586 9.980999 9.093758 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076700 5.522974 6.069707 0.000000 35 H 9.764647 8.052956 7.048924 4.189956 0.000000 36 H 8.628136 6.888608 4.887036 3.979838 5.095559 37 H 6.626177 9.743991 9.777937 5.031104 7.448038 38 H 4.584320 11.783614 11.265981 6.951106 8.482741 39 H 2.673876 14.058049 13.157539 9.082782 9.814517 40 H 2.675496 13.214886 11.232000 8.519228 7.681262 41 H 4.599064 10.739678 8.923927 6.167820 5.861493 42 H 11.075960 5.193386 2.573586 4.777062 6.232660 43 H 11.342339 4.808171 3.534768 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585505 2.283905 0.000000 39 H 8.303464 4.712073 2.456257 0.000000 40 H 6.566188 6.320941 4.954723 4.299459 0.000000 41 H 4.166711 4.772109 4.293533 4.954555 2.478841 42 H 2.497736 7.499049 8.825662 10.684833 8.972532 43 H 3.210381 6.966713 8.492561 10.558868 9.547275 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177254 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915348133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574396190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000019 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2208 209. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001190 -0.000000210 0.000000041 2 9 -0.000000325 -0.000001809 -0.000000023 3 9 -0.000001107 0.000000825 -0.000000047 4 8 0.000000964 0.000000430 0.000000070 5 1 0.000001094 0.000000482 0.000000036 6 7 0.000000002 0.000001431 -0.000000043 7 7 0.000000816 0.000001003 0.000000037 8 7 0.000000230 0.000001325 -0.000000027 9 7 0.000000051 -0.000000057 0.000000008 10 7 -0.000000829 -0.000001117 -0.000000047 11 6 0.000000620 0.000001085 0.000000034 12 6 -0.000000226 0.000001561 -0.000000002 13 6 0.000000170 0.000001354 -0.000000011 14 6 0.000000340 0.000000753 0.000000007 15 6 -0.000000363 0.000000002 -0.000000080 16 6 -0.000000026 -0.000000595 0.000000024 17 6 -0.000000305 -0.000001112 0.000000040 18 6 -0.000001235 -0.000001099 -0.000000080 19 6 -0.000001412 -0.000000216 -0.000000098 20 6 -0.000000907 0.000000094 -0.000000009 21 6 -0.000000002 0.000000432 0.000000041 22 6 0.000000392 0.000000088 0.000000023 23 6 0.000001099 -0.000000506 0.000000077 24 6 0.000000486 -0.000000313 0.000000035 25 6 0.000000183 -0.000000510 0.000000029 26 6 0.000000643 -0.000000740 0.000000014 27 6 0.000000358 -0.000000913 0.000000040 28 6 -0.000000333 -0.000000849 -0.000000044 29 6 -0.000000773 -0.000000570 -0.000000039 30 6 -0.000000531 -0.000000475 -0.000000049 31 6 -0.000000660 -0.000000951 0.000000057 32 1 0.000000964 0.000000878 0.000000028 33 1 -0.000000685 0.000001841 -0.000000077 34 1 0.000000546 -0.000000721 0.000000046 35 1 -0.000001506 -0.000001396 -0.000000074 36 1 -0.000000388 0.000000806 -0.000000048 37 1 0.000001493 -0.000000817 0.000000109 38 1 0.000001166 -0.000000846 0.000000080 39 1 0.000000683 -0.000001111 0.000000076 40 1 -0.000001324 -0.000000491 -0.000000059 41 1 -0.000000839 -0.000000225 -0.000000049 42 1 -0.000000316 0.000001562 -0.000000044 43 1 0.000000600 0.000001696 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000027 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 147 175 DE= -4.55D-13 DEPred=-3.63D-11 R= 1.25D-02 Trust test= 1.25D-02 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00323 0.00337 0.00652 0.01068 0.01341 Eigenvalues --- 0.01370 0.01561 0.01580 0.01753 0.01830 Eigenvalues --- 0.01906 0.01960 0.02052 0.02081 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02380 0.02398 Eigenvalues --- 0.02480 0.02535 0.02640 0.02677 0.03108 Eigenvalues --- 0.03627 0.04193 0.04809 0.05505 0.05618 Eigenvalues --- 0.05881 0.06265 0.06758 0.06920 0.07412 Eigenvalues --- 0.08228 0.08685 0.09298 0.10593 0.12306 Eigenvalues --- 0.13159 0.15357 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16017 0.16049 0.16090 0.16251 Eigenvalues --- 0.16842 0.17603 0.19521 0.21111 0.21221 Eigenvalues --- 0.22017 0.22614 0.22919 0.23584 0.23895 Eigenvalues --- 0.24023 0.24726 0.24802 0.24977 0.25024 Eigenvalues --- 0.25702 0.25736 0.25980 0.27223 0.28044 Eigenvalues --- 0.29537 0.30217 0.31077 0.31939 0.33164 Eigenvalues --- 0.33439 0.33891 0.34402 0.34975 0.35028 Eigenvalues --- 0.35211 0.35330 0.35398 0.35420 0.35456 Eigenvalues --- 0.35490 0.35617 0.35667 0.35869 0.36031 Eigenvalues --- 0.36080 0.36665 0.37826 0.40909 0.42430 Eigenvalues --- 0.42583 0.43977 0.44724 0.45896 0.46633 Eigenvalues --- 0.47436 0.47716 0.48386 0.49726 0.50502 Eigenvalues --- 0.51592 0.52018 0.52821 0.53056 0.54600 Eigenvalues --- 0.55107 0.56688 0.58319 0.59187 0.61479 Eigenvalues --- 0.64297 0.69029 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.49710982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.22619171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.791926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678170 5.265785 7.283563 2 9 0 -1.111013 8.030002 3.892770 3 9 0 3.897589 9.709773 3.962306 4 8 0 3.114818 5.645535 4.846765 5 1 0 3.305225 5.419891 3.914585 6 7 0 5.271692 7.433085 0.934578 7 7 0 4.407525 6.016290 2.458074 8 7 0 4.979575 7.079153 3.073178 9 7 0 2.051280 7.512393 8.467070 10 7 0 -0.486773 9.388460 15.400586 11 6 0 4.606369 6.279134 1.178538 12 6 0 5.483537 7.910205 2.148496 13 6 0 4.950066 7.183754 4.521716 14 6 0 3.545545 6.938747 5.042109 15 6 0 2.435116 8.036278 4.933708 16 6 0 1.072690 7.564831 4.587324 17 6 0 0.123247 8.443638 4.216088 18 6 0 0.363703 9.863860 4.398341 19 6 0 1.651385 10.255468 4.347538 20 6 0 2.672410 9.404199 4.442843 21 6 0 3.087075 7.561461 6.294308 22 6 0 2.307754 6.889518 7.353867 23 6 0 1.028132 5.482503 8.855838 24 6 0 1.325790 6.727928 9.335111 25 6 0 0.937906 7.282067 10.646777 26 6 0 0.400855 6.469994 11.652985 27 6 0 0.030706 7.006956 12.875394 28 6 0 0.199843 8.375817 13.111741 29 6 0 0.742303 9.196083 12.116966 30 6 0 1.107095 8.648736 10.896918 31 6 0 -0.179922 8.936377 14.377798 32 1 0 4.258740 5.613537 0.402107 33 1 0 5.981533 8.834238 2.400722 34 1 0 0.846884 6.508618 4.651952 35 1 0 -0.458167 10.489144 4.741350 36 1 0 3.722789 8.338675 6.706017 37 1 0 0.461489 4.693817 9.328493 38 1 0 0.278801 5.404576 11.491287 39 1 0 -0.383048 6.371471 13.650053 40 1 0 0.873972 10.256037 12.302689 41 1 0 1.528077 9.277145 10.121274 42 1 0 5.324960 8.165701 4.797661 43 1 0 5.599274 6.415115 4.949515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854147 4.945042 4.232379 0.000000 5 H 3.744472 5.129943 4.330850 0.977819 0.000000 6 N 7.610532 7.060179 4.029715 4.811720 4.098827 7 N 5.594460 6.047119 4.020518 2.741240 1.921505 8 N 5.649330 6.218610 2.980168 2.945877 2.502911 9 N 2.566544 5.585001 5.341370 4.209855 5.164887 10 N 9.357857 11.604522 12.253984 11.762826 12.730161 11 C 6.846353 6.566661 4.474485 4.010244 3.149163 12 C 6.916841 6.822385 3.007255 4.245023 3.750437 13 C 4.691664 6.152104 2.793101 2.416591 2.487031 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487007 2.939588 16 C 3.594708 2.338236 3.601594 2.814479 3.168211 17 C 4.682514 1.341278 3.989131 4.144470 4.399879 18 C 5.585215 2.406953 3.564017 5.056084 5.351208 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272676 2.401442 3.208893 22 C 1.742937 4.996786 4.688721 2.912801 3.870842 23 C 1.715099 5.974759 7.074620 4.522555 5.441052 24 C 2.543793 6.103481 6.661275 4.951509 5.917028 25 C 3.990563 7.097471 7.702962 6.407599 7.375249 26 C 4.708874 8.058555 9.048196 7.373598 8.331921 27 C 6.083945 9.112502 10.084698 8.707703 9.671470 28 C 6.769447 9.318120 9.958159 9.179398 10.147343 29 C 6.299593 8.510696 8.758892 8.431550 9.386546 30 C 4.982652 7.372987 7.549934 7.046596 8.000637 31 C 8.200849 10.565239 11.211901 10.607806 11.575438 32 H 7.357630 6.845311 5.439173 4.589616 3.644749 33 H 7.422596 7.292271 2.747349 4.936498 4.594798 34 H 3.026722 2.593131 4.475467 2.434417 2.787916 35 H 6.189528 2.682102 4.492988 6.019790 6.367415 36 H 3.735865 5.601365 3.072200 3.328582 4.060265 37 H 2.447283 6.568865 8.109411 5.294507 6.158280 38 H 4.436490 8.158549 9.397654 7.228467 8.158792 39 H 6.782577 9.923973 11.104978 9.500522 10.454099 40 H 7.123270 8.923124 8.888343 9.048145 9.982965 41 H 4.915907 6.878548 6.613217 6.597483 7.520615 42 H 5.280937 6.500691 2.262601 3.352369 3.521168 43 H 4.705719 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692317 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906810 12.360007 14 C 4.482830 2.875965 2.439846 3.780509 11.382387 15 C 4.939944 3.754932 3.294227 3.592552 10.950861 16 C 5.567003 4.248860 4.218089 4.001602 11.076290 17 C 6.188377 5.228544 5.172232 4.759766 11.240899 18 C 6.480330 5.909393 5.551299 4.993182 11.045303 19 C 5.720207 5.397872 4.773869 4.965372 11.291293 20 C 4.790562 4.292769 3.550329 4.489893 11.404071 21 C 5.789278 4.341409 3.766943 2.407524 9.951614 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183478 2.306171 7.770789 24 C 9.307864 7.569488 7.258465 1.376669 6.866863 25 C 10.636320 8.983056 8.586947 2.458409 5.391225 26 C 11.812571 10.040201 9.744169 3.736382 4.832167 27 C 13.047321 11.342774 10.980890 4.875603 3.509408 28 C 13.224814 11.694981 11.193745 5.074081 2.595322 29 C 12.193003 10.809215 10.209112 4.227290 3.511381 30 C 10.865997 9.435926 8.869645 2.843752 4.834318 31 C 14.584243 13.101580 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148646 3.228254 2.129892 7.348111 14.530747 34 H 5.852558 4.211134 4.460625 4.124712 11.207375 35 H 7.527436 6.992476 6.631732 5.388818 10.715953 36 H 6.043898 4.889515 4.045173 2.564760 9.716892 37 H 10.054822 8.032608 8.076626 3.348709 7.733640 38 H 11.852760 9.950854 9.786013 4.090289 5.633831 39 H 13.956590 12.179332 11.879765 5.838747 3.489605 40 H 12.511712 11.286182 10.589261 4.860619 3.493034 41 H 10.090123 8.811868 8.149826 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152917 43 H 4.154912 2.790449 2.084614 5.115219 12.454141 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680085 4.131122 2.687286 1.565048 0.000000 16 C 5.075403 5.052003 3.896610 2.591104 1.482717 17 C 5.831824 5.769939 4.997889 3.828725 2.454722 18 C 6.420093 5.923788 5.313465 4.369765 2.813793 19 C 5.880963 5.002143 4.510772 3.882128 2.425415 20 C 4.915477 3.924090 3.181873 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471723 1.581687 22 C 6.617468 6.182499 3.884517 2.622742 2.681128 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803027 8.386422 6.042510 4.837522 4.723847 25 C 10.203481 9.658058 7.322804 6.191118 5.953959 26 C 11.288791 10.873967 8.488803 7.335699 7.193062 27 C 12.581051 12.067127 9.696149 8.585982 8.361283 28 C 12.892435 12.178956 9.888082 8.853127 8.484807 29 C 11.961973 11.113198 8.913056 7.937716 7.470606 30 C 10.597492 9.809871 7.586686 6.568781 6.139920 31 C 14.289506 13.516051 11.248592 10.248157 9.840703 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123572 5.452549 4.160393 2.760435 2.221624 35 H 7.487811 6.976938 6.342146 5.359616 3.797978 36 H 5.964515 4.904571 2.758845 2.181698 2.211476 37 H 9.279817 9.333727 7.032227 5.737960 5.863564 38 H 11.218087 10.984316 8.576778 7.390345 7.387651 39 H 13.432851 13.002704 10.603228 9.479047 9.310655 40 H 12.389240 11.395554 9.305751 8.417703 7.852794 41 H 9.921515 9.004408 6.888203 5.944425 5.410481 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127108 4.621816 4.560533 3.864021 23 C 4.749557 5.578030 6.285462 6.595029 6.128448 24 C 4.827623 5.531199 5.927173 6.117633 5.736733 25 C 6.067544 6.585338 6.785155 7.002184 6.782385 26 C 7.181476 7.699335 8.009343 8.322451 8.108987 27 C 8.371921 8.778166 8.951716 9.268428 9.156052 28 C 8.607279 8.896241 8.841067 9.080271 9.073090 29 C 7.711398 7.960734 7.756703 7.893842 7.915857 30 C 6.402110 6.755998 6.652869 6.765517 6.684013 31 C 9.965117 10.178166 10.037197 10.281041 10.346884 32 H 5.610215 6.297478 7.014730 6.626632 5.763082 33 H 5.521717 6.145538 6.050671 4.955822 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677939 2.713042 37 H 5.576286 6.349192 7.144600 7.560273 7.137608 38 H 7.277477 7.885976 8.378682 8.743472 8.450262 39 H 9.256151 9.672119 9.917086 10.284023 10.163955 40 H 8.173673 8.321147 7.930504 7.993047 8.107847 41 H 5.810680 6.126949 5.869580 5.857333 5.793981 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400121 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467979 10.897945 33 H 5.015761 6.466238 8.799934 8.613840 9.790037 34 H 2.970567 3.095088 4.331099 4.712687 6.045199 35 H 4.853014 5.237640 6.648650 6.199346 6.863558 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216832 7.364727 43 H 3.071436 4.103665 6.084773 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745113 11.370416 33 H 11.060650 12.184829 12.180477 11.044721 9.796934 34 H 7.015332 8.278857 8.687527 7.934723 6.606619 35 H 8.041280 8.861563 8.658093 7.583723 6.612728 36 H 6.244974 7.312056 7.310666 6.236731 4.949914 37 H 2.926046 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727362 9.769079 8.696819 7.431329 43 H 8.483105 9.704575 9.980989 9.093750 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076727 5.522963 6.069692 0.000000 35 H 9.764715 8.052936 7.048899 4.189956 0.000000 36 H 8.628130 6.888607 4.887031 3.979839 5.095569 37 H 6.626176 9.743991 9.777933 5.031109 7.448051 38 H 4.584320 11.783612 11.265972 6.951124 8.482783 39 H 2.673876 14.058049 13.157528 9.082805 9.814574 40 H 2.675496 13.214890 11.231992 8.519252 7.681327 41 H 4.599064 10.739681 8.923920 6.167839 5.861543 42 H 11.075951 5.193386 2.573586 4.777061 6.232665 43 H 11.342327 4.808169 3.534774 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299458 0.000000 41 H 4.166709 4.772107 4.293532 4.954556 2.478842 42 H 2.497738 7.499051 8.825654 10.684823 8.972527 43 H 3.210386 6.966716 8.492550 10.558855 9.547268 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911153268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570201393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000018 0.000012 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2491 1746. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001251 -0.000000279 0.000000148 2 9 -0.000000141 -0.000001722 0.000000101 3 9 -0.000001169 0.000000751 -0.000000145 4 8 0.000000977 0.000000388 0.000000077 5 1 0.000001077 0.000000529 0.000000046 6 7 0.000000061 0.000001387 -0.000000014 7 7 0.000000692 0.000001081 0.000000027 8 7 0.000000234 0.000001302 -0.000000014 9 7 0.000000015 0.000000086 -0.000000018 10 7 -0.000000914 -0.000001080 -0.000000014 11 6 0.000000614 0.000001102 -0.000000012 12 6 -0.000000174 0.000001565 -0.000000052 13 6 0.000000203 0.000001361 0.000000006 14 6 0.000000348 0.000000611 -0.000000011 15 6 -0.000000040 0.000000114 0.000000071 16 6 -0.000000020 -0.000000683 -0.000000052 17 6 -0.000000762 -0.000001132 -0.000000087 18 6 -0.000001044 -0.000000832 0.000000005 19 6 -0.000001398 -0.000000599 -0.000000022 20 6 -0.000001024 0.000000437 -0.000000169 21 6 0.000000024 0.000000485 -0.000000046 22 6 0.000000327 0.000000074 -0.000000009 23 6 0.000001117 -0.000000583 0.000000082 24 6 0.000000431 -0.000000442 -0.000000002 25 6 0.000000218 -0.000000527 0.000000022 26 6 0.000000544 -0.000000798 0.000000152 27 6 0.000000350 -0.000000856 0.000000030 28 6 -0.000000394 -0.000000781 0.000000059 29 6 -0.000000828 -0.000000624 0.000000031 30 6 -0.000000449 -0.000000317 0.000000051 31 6 -0.000000523 -0.000001080 -0.000000229 32 1 0.000000944 0.000000892 0.000000051 33 1 -0.000000655 0.000001807 -0.000000074 34 1 0.000000524 -0.000000821 0.000000044 35 1 -0.000001523 -0.000001438 -0.000000017 36 1 -0.000000387 0.000000787 -0.000000032 37 1 0.000001549 -0.000000782 0.000000087 38 1 0.000001160 -0.000000815 0.000000085 39 1 0.000000681 -0.000001097 0.000000014 40 1 -0.000001323 -0.000000526 -0.000000091 41 1 -0.000000829 -0.000000235 -0.000000041 42 1 -0.000000311 0.000001560 -0.000000047 43 1 0.000000568 0.000001732 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 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 0.000000255 RMS 0.000000074 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= 8.19D-12 DEPred=-5.79D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00323 0.00337 0.00652 0.01068 0.01341 Eigenvalues --- 0.01370 0.01561 0.01580 0.01753 0.01830 Eigenvalues --- 0.01906 0.01960 0.02052 0.02081 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02380 0.02398 Eigenvalues --- 0.02480 0.02535 0.02640 0.02677 0.03108 Eigenvalues --- 0.03627 0.04193 0.04809 0.05505 0.05618 Eigenvalues --- 0.05881 0.06265 0.06758 0.06920 0.07412 Eigenvalues --- 0.08228 0.08685 0.09298 0.10593 0.12306 Eigenvalues --- 0.13159 0.15357 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16017 0.16049 0.16090 0.16251 Eigenvalues --- 0.16842 0.17603 0.19521 0.21111 0.21221 Eigenvalues --- 0.22017 0.22614 0.22919 0.23584 0.23895 Eigenvalues --- 0.24023 0.24726 0.24802 0.24977 0.25024 Eigenvalues --- 0.25702 0.25736 0.25980 0.27223 0.28044 Eigenvalues --- 0.29537 0.30217 0.31077 0.31939 0.33164 Eigenvalues --- 0.33439 0.33891 0.34402 0.34975 0.35028 Eigenvalues --- 0.35211 0.35330 0.35398 0.35420 0.35456 Eigenvalues --- 0.35490 0.35617 0.35667 0.35869 0.36031 Eigenvalues --- 0.36080 0.36665 0.37826 0.40909 0.42430 Eigenvalues --- 0.42583 0.43977 0.44724 0.45896 0.46633 Eigenvalues --- 0.47436 0.47716 0.48386 0.49726 0.50502 Eigenvalues --- 0.51592 0.52018 0.52821 0.53056 0.54600 Eigenvalues --- 0.55107 0.56688 0.58319 0.59187 0.61479 Eigenvalues --- 0.64297 0.69029 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.22676426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.22619228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10796 A26 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 -0.00000 0.00000 -0.00001 -0.00001 2.07631 A30 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07637 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02417 A38 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00001 0.00001 2.14603 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 2.10112 A63 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 -0.00000 -0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 0.00000 0.00000 0.00000 3.12079 D5 -0.84502 -0.00000 0.00000 -0.00001 -0.00001 -0.84503 D6 1.69796 0.00000 0.00000 -0.00001 -0.00001 1.69796 D7 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00839 D9 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D10 0.00776 0.00000 0.00000 -0.00000 -0.00000 0.00776 D11 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D12 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D13 3.12067 -0.00000 0.00000 0.00001 0.00001 3.12068 D14 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D15 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13678 D16 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D17 3.13129 0.00000 0.00000 0.00000 0.00000 3.13129 D18 -3.12305 -0.00000 0.00000 -0.00001 -0.00001 -3.12305 D19 0.01326 0.00000 0.00000 -0.00001 -0.00001 0.01325 D20 -0.84809 0.00000 0.00000 0.00002 0.00002 -0.84807 D21 -2.99712 0.00000 0.00000 0.00002 0.00002 -2.99710 D22 1.21206 0.00000 0.00000 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-2.58596 D41 2.45197 0.00000 0.00000 0.00002 0.00002 2.45199 D42 -0.09618 0.00000 0.00000 0.00001 0.00001 -0.09617 D43 0.07608 -0.00000 0.00000 -0.00001 -0.00001 0.07607 D44 2.66663 0.00000 0.00000 -0.00001 -0.00001 2.66663 D45 -2.38879 -0.00000 0.00000 -0.00001 -0.00001 -2.38879 D46 0.20177 0.00000 0.00000 -0.00000 -0.00000 0.20177 D47 -2.91249 -0.00000 0.00000 -0.00002 -0.00002 -2.91251 D48 0.24614 -0.00000 0.00000 -0.00001 -0.00001 0.24613 D49 -0.29181 -0.00000 0.00000 -0.00002 -0.00002 -0.29183 D50 2.86682 0.00000 0.00000 -0.00001 -0.00001 2.86681 D51 2.25873 -0.00000 0.00000 -0.00002 -0.00002 2.25870 D52 -0.86583 -0.00000 0.00000 -0.00001 -0.00001 -0.86584 D53 0.08923 0.00000 0.00000 0.00003 0.00003 0.08926 D54 3.10436 0.00000 0.00000 0.00002 0.00002 3.10439 D55 -2.48432 0.00000 0.00000 0.00002 0.00002 -2.48430 D56 0.53081 0.00000 0.00000 0.00001 0.00001 0.53083 D57 1.25487 0.00000 0.00000 0.00004 0.00004 1.25490 D58 -2.01318 0.00000 0.00000 0.00003 0.00003 -2.01316 D59 -0.21482 0.00000 0.00000 0.00001 0.00001 -0.21481 D60 -2.55933 0.00000 0.00000 0.00001 0.00001 -2.55932 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D64 -0.20088 0.00000 0.00000 0.00001 0.00001 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00001 -0.00001 2.66661 D73 2.75176 0.00000 0.00000 -0.00002 -0.00002 2.75174 D74 -0.25906 0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08224 0.00000 0.00000 0.00004 0.00004 -0.08220 D76 3.04458 0.00000 0.00000 0.00004 0.00004 3.04462 D77 1.24680 0.00000 0.00000 0.00004 0.00004 1.24684 D78 -1.90956 0.00000 0.00000 0.00003 0.00003 -1.90952 D79 -2.69607 0.00000 0.00000 0.00004 0.00004 -2.69603 D80 0.43076 0.00000 0.00000 0.00004 0.00004 0.43080 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95241 -0.00000 0.00000 -0.00003 -0.00003 -2.95244 D86 0.18990 -0.00000 0.00000 -0.00003 -0.00003 0.18987 D87 0.20054 -0.00000 0.00000 -0.00003 -0.00003 0.20051 D88 -2.94033 0.00000 0.00000 -0.00003 -0.00003 -2.94036 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000048 0.000004 NO Predicted change in Energy=-4.625102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678247 5.265756 7.283583 2 9 0 -1.111035 8.030029 3.892903 3 9 0 3.897575 9.709760 3.962257 4 8 0 3.114826 5.645529 4.846753 5 1 0 3.305216 5.419894 3.914568 6 7 0 5.271687 7.433078 0.934550 7 7 0 4.407496 6.016300 2.458048 8 7 0 4.979567 7.079152 3.073150 9 7 0 2.051301 7.512386 8.467065 10 7 0 -0.486870 9.388493 15.400528 11 6 0 4.606342 6.279140 1.178511 12 6 0 5.483544 7.910194 2.148468 13 6 0 4.950071 7.183751 4.521689 14 6 0 3.545557 6.938740 5.042098 15 6 0 2.435131 8.036274 4.933722 16 6 0 1.072691 7.564836 4.587372 17 6 0 0.123239 8.443652 4.216183 18 6 0 0.363710 9.863872 4.398445 19 6 0 1.651392 10.255469 4.347596 20 6 0 2.672417 9.404196 4.442852 21 6 0 3.087109 7.561450 6.294309 22 6 0 2.307795 6.889504 7.353872 23 6 0 1.028196 5.482478 8.855852 24 6 0 1.325822 6.727915 9.335111 25 6 0 0.937914 7.282063 10.646767 26 6 0 0.400840 6.469999 11.652969 27 6 0 0.030666 7.006970 12.875366 28 6 0 0.199799 8.375833 13.111707 29 6 0 0.742281 9.196091 12.116938 30 6 0 1.107099 8.648734 10.896902 31 6 0 -0.179995 8.936403 14.377751 32 1 0 4.258698 5.613550 0.402081 33 1 0 5.981558 8.834217 2.400693 34 1 0 0.846883 6.508624 4.651997 35 1 0 -0.458142 10.489156 4.741495 36 1 0 3.722833 8.338658 6.706014 37 1 0 0.461569 4.693784 9.328512 38 1 0 0.278785 5.404580 11.491277 39 1 0 -0.383106 6.371492 13.650020 40 1 0 0.873947 10.256047 12.302654 41 1 0 1.528097 9.277137 10.121261 42 1 0 5.324965 8.165699 4.797631 43 1 0 5.599286 6.415114 4.949482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975433 5.283227 0.000000 4 O 2.854142 4.945055 4.232376 0.000000 5 H 3.744469 5.129965 4.330833 0.977818 0.000000 6 N 7.610540 7.060265 4.029699 4.811727 4.098832 7 N 5.594453 6.047156 4.020487 2.741237 1.921503 8 N 5.649324 6.218649 2.980154 2.945879 2.502913 9 N 2.566544 5.584916 5.341394 4.209857 5.164887 10 N 9.357857 11.604328 12.254004 11.762829 12.730160 11 C 6.846356 6.566729 4.474454 4.010247 3.149165 12 C 6.916845 6.822455 3.007252 4.245029 3.750443 13 C 4.691652 6.152119 2.793105 2.416592 2.487034 14 C 3.363031 4.918883 2.994750 1.376983 1.906825 15 C 3.710861 3.695760 2.425499 2.487008 2.939586 16 C 3.594721 2.338237 3.601588 2.814487 3.168219 17 C 4.682523 1.341278 3.989126 4.144479 4.399894 18 C 5.585222 2.406954 3.564017 5.056090 5.351218 19 C 5.789471 3.576357 2.343421 4.862339 5.128882 20 C 5.117110 4.062670 1.351057 3.806105 4.068683 21 C 2.869454 4.859087 3.272699 2.401444 3.208893 22 C 1.742937 4.996749 4.688742 2.912802 3.870841 23 C 1.715099 5.974712 7.074640 4.522552 5.441049 24 C 2.543793 6.103393 6.661297 4.951510 5.917027 25 C 3.990563 7.097346 7.702985 6.407600 7.375248 26 C 4.708875 8.058417 9.048219 7.373604 8.331925 27 C 6.083945 9.112342 10.084720 8.707709 9.671473 28 C 6.769448 9.317951 9.958180 9.179401 10.147342 29 C 6.299594 8.510536 8.758913 8.431550 9.386541 30 C 4.982653 7.372850 7.549956 7.046595 8.000632 31 C 8.200849 10.565055 11.211921 10.607809 11.575436 32 H 7.357633 6.845381 5.439136 4.589617 3.644750 33 H 7.422602 7.292345 2.747370 4.936506 4.594805 34 H 3.026736 2.593133 4.475459 2.434426 2.787926 35 H 6.189530 2.682105 4.492988 6.019793 6.367424 36 H 3.735860 5.601350 3.072240 3.328583 4.060266 37 H 2.447283 6.568825 8.109430 5.294502 6.158275 38 H 4.436491 8.158423 9.397679 7.228477 8.158801 39 H 6.782577 9.923808 11.105000 9.500530 10.454104 40 H 7.123271 8.922961 8.888363 9.048142 9.982957 41 H 4.915908 6.878426 6.613239 6.597478 7.520606 42 H 5.280927 6.500696 2.262613 3.352370 3.521169 43 H 4.705698 6.982314 3.837333 2.602951 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192433 6.625573 6.152784 0.000000 10 N 15.692328 14.241991 13.681346 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423185 12 C 1.321408 2.200126 1.341515 7.201612 14.609870 13 C 3.610147 2.432272 1.452609 4.906818 12.360031 14 C 4.482839 2.875961 2.439848 3.780512 11.382391 15 C 4.939966 3.754927 3.294232 3.592534 10.950828 16 C 5.567049 4.248872 4.218108 4.001556 11.076204 17 C 6.188448 5.228569 5.172264 4.759694 11.240754 18 C 6.480399 5.909413 5.551325 4.993108 11.045149 19 C 5.720255 5.397875 4.773882 4.965326 11.291196 20 C 4.790584 4.292760 3.550332 4.489880 11.404034 21 C 5.789289 4.341406 3.766944 2.407525 9.951615 22 C 7.091391 5.398178 5.049645 1.301142 8.877149 23 C 9.195601 7.255104 7.183477 2.306171 7.770790 24 C 9.307875 7.569486 7.258469 1.376669 6.866863 25 C 10.636331 8.983055 8.586955 2.458409 5.391225 26 C 11.812585 10.040205 9.744183 3.736385 4.832167 27 C 13.047335 11.342777 10.980905 4.875605 3.509407 28 C 13.224824 11.694980 11.193757 5.074081 2.595322 29 C 12.193011 10.809210 10.209119 4.227288 3.511381 30 C 10.866005 9.435920 8.869650 2.843749 4.834318 31 C 14.584254 13.101580 12.564412 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177887 33 H 2.148647 3.228253 2.129892 7.348131 14.530778 34 H 5.852599 4.211147 4.460643 4.124671 11.207296 35 H 7.527509 6.992497 6.631756 5.388724 10.715748 36 H 6.043908 4.889512 4.045175 2.564770 9.716909 37 H 10.054828 8.032600 8.076623 3.348709 7.733641 38 H 11.852778 9.950864 9.786031 4.090295 5.633830 39 H 13.956605 12.179338 11.879782 5.838750 3.489605 40 H 12.511717 11.286173 10.589265 4.860615 3.493035 41 H 10.090128 8.811858 8.149825 2.474764 5.651827 42 H 3.932297 3.306859 2.067297 4.960690 12.152946 43 H 4.154907 2.790459 2.084615 5.115231 12.454181 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615607 1.517734 0.000000 15 C 4.680094 4.131145 2.687283 1.565046 0.000000 16 C 5.075434 5.052044 3.896616 2.591107 1.482719 17 C 5.831875 5.770000 4.997899 3.828728 2.454723 18 C 6.420140 5.923847 5.313469 4.369764 2.813792 19 C 5.880988 5.002187 4.510770 3.882123 2.425411 20 C 4.915482 3.924115 3.181870 2.683271 1.472572 21 C 5.488512 4.801304 2.599128 1.471724 1.581686 22 C 6.617472 6.182509 3.884516 2.622742 2.681123 23 C 8.507605 8.410287 6.087726 4.796094 4.887171 24 C 8.803030 8.386434 6.042517 4.837523 4.723833 25 C 10.203483 9.658073 7.322817 6.191121 5.953938 26 C 11.288797 10.873987 8.488822 7.335705 7.193041 27 C 12.581055 12.067147 9.696171 8.585989 8.361258 28 C 12.892436 12.178973 9.888102 8.853130 8.484778 29 C 11.961970 11.113212 8.913070 7.937716 7.470576 30 C 10.597489 9.809883 7.586696 6.568781 6.139894 31 C 14.289506 13.516070 11.248614 10.248161 9.840671 32 H 1.080144 3.134436 4.462589 4.877957 5.452592 33 H 3.148550 1.079562 2.878650 4.062506 4.430586 34 H 5.123601 5.452585 4.160400 2.760438 2.221624 35 H 7.487862 6.976996 6.342144 5.359610 3.797975 36 H 5.964519 4.904581 2.758841 2.181699 2.211477 37 H 9.279817 9.333732 7.032222 5.737957 5.863563 38 H 11.218098 10.984339 8.576801 7.390355 7.387636 39 H 13.432857 13.002727 10.603254 9.479055 9.310630 40 H 12.389234 11.395566 9.305763 8.417701 7.852761 41 H 9.921509 9.004417 6.888206 5.944421 5.410455 42 H 4.144098 2.666176 1.086697 2.175198 2.895931 43 H 3.901878 3.177159 1.093293 2.121454 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332753 0.000000 21 C 2.640364 3.725778 4.038856 3.620596 2.644915 22 C 3.104042 4.127076 4.621784 4.560513 3.864021 23 C 4.749538 5.577995 6.285431 6.595012 6.128450 24 C 4.827581 5.531129 5.927104 6.117592 5.736723 25 C 6.067486 6.585241 6.785055 7.002124 6.782367 26 C 7.181414 7.699231 8.009237 8.322387 8.108968 27 C 8.371850 8.778046 8.951593 9.268352 9.156027 28 C 8.607203 8.896112 8.840931 9.080186 9.073059 29 C 7.711324 7.960610 7.756570 7.893759 7.915827 30 C 6.402045 6.755890 6.652754 6.765445 6.683988 31 C 9.965035 10.178026 10.037050 10.280949 10.346849 32 H 5.610243 6.297530 7.014777 6.626654 5.763083 33 H 5.521763 6.145604 6.050737 4.955879 3.930103 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304369 2.190444 1.088166 2.158680 3.326669 36 H 3.480042 4.378055 4.351421 3.677929 2.713051 37 H 5.576273 6.349165 7.144575 7.560260 7.137612 38 H 7.277424 7.885883 8.378590 8.743417 8.450248 39 H 9.256080 9.671997 9.916961 10.283946 10.163929 40 H 8.173597 8.321019 7.930364 7.992958 8.107813 41 H 5.810620 6.126849 5.869471 5.857264 5.793957 42 H 4.299661 5.241498 5.259011 4.250272 2.948857 43 H 4.684340 5.885558 6.293555 5.540438 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031937 2.508900 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826466 7.727468 6.624250 5.707286 4.231643 32 H 6.315480 7.332222 9.050943 9.467978 10.897942 33 H 5.015777 6.466253 8.799945 8.613858 9.790059 34 H 2.970563 3.095071 4.331079 4.712646 6.045144 35 H 4.852989 5.237597 6.648606 6.199256 6.863428 36 H 1.085218 2.126523 4.476677 3.905420 4.939807 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288660 4.841487 2.741013 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474334 3.737267 4.031204 2.675347 2.145878 42 H 2.759196 4.155281 6.490844 6.216840 7.364742 43 H 3.071429 4.103663 6.084767 6.131401 7.412087 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243894 13.624958 12.745103 11.370408 33 H 11.060676 12.184857 12.180504 11.044745 9.796955 34 H 7.015273 8.278790 8.687456 7.934656 6.606559 35 H 8.041141 8.861400 8.657913 7.583547 6.612576 36 H 6.244989 7.312072 7.310680 6.236743 4.949924 37 H 2.926043 4.256370 5.285695 5.303290 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609186 9.727388 9.769102 8.696836 7.431341 43 H 8.483135 9.704610 9.981021 9.093775 7.780784 31 32 33 34 35 31 C 0.000000 32 H 15.035382 0.000000 33 H 13.469413 4.163579 0.000000 34 H 10.076650 5.522991 6.069731 0.000000 35 H 9.764519 8.052989 7.048966 4.189957 0.000000 36 H 8.628146 6.888610 4.887045 3.979836 5.095540 37 H 6.626178 9.743990 9.777942 5.031094 7.448015 38 H 4.584319 11.783618 11.266000 6.951072 8.482661 39 H 2.673876 14.058049 13.157558 9.082737 9.814409 40 H 2.675496 13.214877 11.232014 8.519183 7.681141 41 H 4.599063 10.739671 8.923938 6.167785 5.861401 42 H 11.075977 5.193385 2.573585 4.777063 6.232651 43 H 11.342364 4.808175 3.534759 4.762622 7.302980 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585516 2.283899 0.000000 39 H 8.303475 4.712071 2.456256 0.000000 40 H 6.566195 6.320945 4.954723 4.299458 0.000000 41 H 4.166716 4.772113 4.293533 4.954555 2.478841 42 H 2.497733 7.499047 8.825679 10.684852 8.972542 43 H 3.210374 6.966707 8.492584 10.558896 9.547289 41 42 43 41 H 0.000000 42 H 6.632688 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241892 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2924291513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2583339410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000056 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3248 242. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001127 -0.000000184 -0.000000006 2 9 -0.000000346 -0.000001851 -0.000000060 3 9 -0.000001060 0.000000851 -0.000000017 4 8 0.000000922 0.000000469 0.000000040 5 1 0.000001107 0.000000428 0.000000026 6 7 -0.000000039 0.000001472 -0.000000096 7 7 0.000000887 0.000000958 0.000000045 8 7 0.000000210 0.000001350 -0.000000025 9 7 0.000000053 -0.000000093 0.000000037 10 7 -0.000000798 -0.000001115 -0.000000048 11 6 0.000000590 0.000001068 0.000000100 12 6 -0.000000206 0.000001510 0.000000084 13 6 0.000000106 0.000001347 -0.000000066 14 6 0.000000371 0.000000910 0.000000009 15 6 -0.000000489 -0.000000146 -0.000000227 16 6 -0.000000045 -0.000000547 0.000000063 17 6 -0.000000224 -0.000001021 0.000000068 18 6 -0.000001309 -0.000001320 -0.000000109 19 6 -0.000001425 0.000000060 -0.000000144 20 6 -0.000000827 -0.000000027 0.000000087 21 6 -0.000000025 0.000000344 0.000000191 22 6 0.000000462 0.000000061 0.000000041 23 6 0.000001134 -0.000000423 0.000000039 24 6 0.000000513 -0.000000268 0.000000049 25 6 0.000000150 -0.000000468 0.000000041 26 6 0.000000752 -0.000000710 -0.000000065 27 6 0.000000350 -0.000000727 0.000000092 28 6 -0.000000327 -0.000000881 -0.000000029 29 6 -0.000000797 -0.000000625 0.000000070 30 6 -0.000000622 -0.000000591 -0.000000143 31 6 -0.000000677 -0.000000975 0.000000050 32 1 0.000000965 0.000000869 -0.000000014 33 1 -0.000000696 0.000001882 -0.000000077 34 1 0.000000553 -0.000000740 0.000000047 35 1 -0.000001487 -0.000001376 -0.000000090 36 1 -0.000000364 0.000000868 -0.000000052 37 1 0.000001440 -0.000000855 0.000000147 38 1 0.000001179 -0.000000909 0.000000040 39 1 0.000000682 -0.000001121 0.000000090 40 1 -0.000001315 -0.000000485 -0.000000057 41 1 -0.000000802 -0.000000216 -0.000000086 42 1 -0.000000314 0.000001588 -0.000000036 43 1 0.000000642 0.000001639 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 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 0.000000234 RMS 0.000000070 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 147 177 DE= 4.46D-11 DEPred=-4.63D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00314 0.00337 0.00651 0.01068 0.01341 Eigenvalues --- 0.01370 0.01558 0.01582 0.01753 0.01830 Eigenvalues --- 0.01906 0.01960 0.02052 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02294 0.02380 0.02402 Eigenvalues --- 0.02479 0.02535 0.02640 0.02677 0.03110 Eigenvalues --- 0.03628 0.04164 0.04810 0.05508 0.05618 Eigenvalues --- 0.05881 0.06266 0.06750 0.06919 0.07409 Eigenvalues --- 0.08227 0.08698 0.09300 0.10592 0.12311 Eigenvalues --- 0.13160 0.15361 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16017 0.16049 0.16093 0.16251 Eigenvalues --- 0.16849 0.17603 0.19519 0.21113 0.21239 Eigenvalues --- 0.22017 0.22614 0.22920 0.23584 0.23895 Eigenvalues --- 0.24020 0.24731 0.24800 0.24978 0.25026 Eigenvalues --- 0.25706 0.25758 0.25980 0.27227 0.28044 Eigenvalues --- 0.29528 0.30222 0.31077 0.31970 0.33163 Eigenvalues --- 0.33442 0.33893 0.34407 0.34975 0.35028 Eigenvalues --- 0.35211 0.35331 0.35398 0.35421 0.35456 Eigenvalues --- 0.35497 0.35617 0.35667 0.35871 0.36031 Eigenvalues --- 0.36081 0.36666 0.37864 0.40893 0.42426 Eigenvalues --- 0.42583 0.43948 0.44735 0.45896 0.46633 Eigenvalues --- 0.47453 0.47715 0.48386 0.49741 0.50500 Eigenvalues --- 0.51661 0.52042 0.52823 0.53091 0.54599 Eigenvalues --- 0.55186 0.56693 0.58325 0.59239 0.61484 Eigenvalues --- 0.64298 0.69032 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.75020353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52357 0.47643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78116 0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 -0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 -0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 -0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71315 0.00000 0.00000 -0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 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D55 -2.48430 -0.00000 -0.00001 -0.00000 -0.00001 -2.48431 D56 0.53083 -0.00000 -0.00001 -0.00000 -0.00001 0.53082 D57 1.25490 -0.00000 -0.00002 0.00000 -0.00002 1.25488 D58 -2.01316 -0.00000 -0.00001 0.00000 -0.00001 -2.01317 D59 -0.21481 -0.00000 -0.00001 -0.00000 -0.00001 -0.21482 D60 -2.55932 -0.00000 -0.00000 0.00000 -0.00000 -2.55932 D61 2.28504 -0.00000 -0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13490 -0.00000 -0.00000 -0.00000 -0.00000 3.13490 D64 -0.20087 -0.00000 -0.00000 -0.00000 -0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 -0.00000 0.00000 2.92347 D67 -2.82826 0.00000 -0.00000 0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 -0.00000 0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 -0.00000 0.00000 -0.00000 0.50363 D70 -2.44491 -0.00000 -0.00000 -0.00000 -0.00000 -2.44491 D71 -0.26877 0.00000 0.00000 -0.00000 0.00000 -0.26877 D72 2.66661 0.00000 0.00000 0.00000 0.00000 2.66662 D73 2.75174 -0.00000 0.00001 0.00000 0.00001 2.75175 D74 -0.25907 0.00000 0.00000 0.00000 0.00000 -0.25907 D75 -0.08220 -0.00000 -0.00002 0.00000 -0.00002 -0.08222 D76 3.04462 -0.00000 -0.00002 0.00000 -0.00002 3.04461 D77 1.24684 -0.00000 -0.00002 0.00000 -0.00002 1.24682 D78 -1.90952 -0.00000 -0.00002 0.00000 -0.00002 -1.90954 D79 -2.69603 -0.00000 -0.00002 -0.00000 -0.00002 -2.69605 D80 0.43080 -0.00000 -0.00002 0.00000 -0.00002 0.43078 D81 0.00909 0.00000 0.00000 -0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 -0.00000 0.00000 3.13977 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 -0.00000 0.00000 0.01050 D85 -2.95244 0.00000 0.00001 0.00000 0.00001 -2.95243 D86 0.18987 0.00000 0.00001 0.00000 0.00001 0.18989 D87 0.20051 0.00000 0.00001 0.00000 0.00001 0.20053 D88 -2.94036 -0.00000 0.00001 0.00000 0.00001 -2.94035 D89 -3.13182 -0.00000 -0.00000 0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 -0.00000 0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.968945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678211 5.265769 7.283574 2 9 0 -1.111024 8.030016 3.892841 3 9 0 3.897582 9.709766 3.962282 4 8 0 3.114823 5.645531 4.846759 5 1 0 3.305220 5.419892 3.914576 6 7 0 5.271688 7.433082 0.934563 7 7 0 4.407509 6.016296 2.458059 8 7 0 4.979571 7.079153 3.073163 9 7 0 2.051292 7.512388 8.467068 10 7 0 -0.486826 9.388479 15.400554 11 6 0 4.606353 6.279139 1.178523 12 6 0 5.483540 7.910200 2.148481 13 6 0 4.950069 7.183752 4.521701 14 6 0 3.545552 6.938743 5.042103 15 6 0 2.435125 8.036275 4.933716 16 6 0 1.072691 7.564833 4.587350 17 6 0 0.123243 8.443645 4.216139 18 6 0 0.363707 9.863866 4.398397 19 6 0 1.651389 10.255468 4.347570 20 6 0 2.672414 9.404197 4.442849 21 6 0 3.087094 7.561454 6.294309 22 6 0 2.307777 6.889510 7.353870 23 6 0 1.028166 5.482489 8.855845 24 6 0 1.325807 6.727921 9.335111 25 6 0 0.937910 7.282065 10.646771 26 6 0 0.400847 6.469997 11.652976 27 6 0 0.030684 7.006964 12.875379 28 6 0 0.199819 8.375826 13.111722 29 6 0 0.742291 9.196087 12.116950 30 6 0 1.107097 8.648735 10.896909 31 6 0 -0.179962 8.936392 14.377772 32 1 0 4.258716 5.613546 0.402092 33 1 0 5.981546 8.834227 2.400706 34 1 0 0.846884 6.508621 4.651976 35 1 0 -0.458153 10.489150 4.741429 36 1 0 3.722813 8.338666 6.706016 37 1 0 0.461531 4.693799 9.328503 38 1 0 0.278793 5.404578 11.491282 39 1 0 -0.383080 6.371483 13.650035 40 1 0 0.873958 10.256043 12.302670 41 1 0 1.528088 9.277141 10.121267 42 1 0 5.324964 8.165699 4.797645 43 1 0 5.599281 6.415114 4.949497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188253 0.000000 3 F 5.975425 5.283230 0.000000 4 O 2.854144 4.945049 4.232377 0.000000 5 H 3.744470 5.129955 4.330841 0.977819 0.000000 6 N 7.610536 7.060223 4.029706 4.811723 4.098830 7 N 5.594457 6.047138 4.020502 2.741238 1.921504 8 N 5.649327 6.218630 2.980161 2.945878 2.502912 9 N 2.566544 5.584956 5.341381 4.209856 5.164887 10 N 9.357857 11.604417 12.253993 11.762828 12.730160 11 C 6.846355 6.566695 4.474469 4.010246 3.149164 12 C 6.916843 6.822421 3.007253 4.245026 3.750440 13 C 4.691658 6.152112 2.793103 2.416592 2.487032 14 C 3.363033 4.918880 2.994747 1.376983 1.906826 15 C 3.710857 3.695759 2.425498 2.487007 2.939587 16 C 3.594715 2.338236 3.601591 2.814483 3.168214 17 C 4.682519 1.341278 3.989128 4.144475 4.399886 18 C 5.585218 2.406954 3.564017 5.056087 5.351213 19 C 5.789468 3.576359 2.343421 4.862340 5.128883 20 C 5.117104 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859094 3.272688 2.401443 3.208893 22 C 1.742937 4.996766 4.688731 2.912801 3.870841 23 C 1.715099 5.974733 7.074630 4.522554 5.441051 24 C 2.543793 6.103434 6.661286 4.951510 5.917028 25 C 3.990563 7.097404 7.702973 6.407600 7.375249 26 C 4.708875 8.058481 9.048207 7.373602 8.331923 27 C 6.083945 9.112416 10.084708 8.707706 9.671472 28 C 6.769447 9.318029 9.958168 9.179400 10.147343 29 C 6.299594 8.510610 8.758901 8.431550 9.386544 30 C 4.982652 7.372913 7.549944 7.046596 8.000634 31 C 8.200849 10.565139 11.211910 10.607807 11.575437 32 H 7.357632 6.845346 5.439153 4.589616 3.644750 33 H 7.422599 7.292309 2.747360 4.936502 4.594802 34 H 3.026730 2.593132 4.475463 2.434421 2.787921 35 H 6.189528 2.682104 4.492988 6.019791 6.367420 36 H 3.735862 5.601357 3.072220 3.328582 4.060266 37 H 2.447283 6.568843 8.109421 5.294505 6.158278 38 H 4.436490 8.158481 9.397666 7.228472 8.158797 39 H 6.782577 9.923884 11.104989 9.500526 10.454102 40 H 7.123270 8.923036 8.888352 9.048143 9.982961 41 H 4.915907 6.878482 6.613226 6.597480 7.520610 42 H 5.280932 6.500694 2.262607 3.352369 3.521169 43 H 4.705709 6.982308 3.837331 2.602949 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625574 6.152781 0.000000 10 N 15.692321 14.241991 13.681340 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423184 12 C 1.321408 2.200126 1.341515 7.201605 14.609860 13 C 3.610147 2.432271 1.452609 4.906815 12.360020 14 C 4.482835 2.875963 2.439847 3.780511 11.382389 15 C 4.939955 3.754929 3.294229 3.592542 10.950843 16 C 5.567026 4.248865 4.218098 4.001577 11.076243 17 C 6.188413 5.228556 5.172248 4.759727 11.240820 18 C 6.480365 5.909403 5.551312 4.993142 11.045218 19 C 5.720231 5.397873 4.773876 4.965347 11.291239 20 C 4.790573 4.292764 3.550330 4.489885 11.404050 21 C 5.789283 4.341408 3.766943 2.407525 9.951614 22 C 7.091385 5.398179 5.049644 1.301142 8.877149 23 C 9.195597 7.255106 7.183477 2.306171 7.770789 24 C 9.307869 7.569487 7.258467 1.376669 6.866863 25 C 10.636326 8.983056 8.586951 2.458409 5.391225 26 C 11.812578 10.040203 9.744177 3.736384 4.832167 27 C 13.047328 11.342776 10.980898 4.875604 3.509407 28 C 13.224819 11.694981 11.193751 5.074081 2.595322 29 C 12.193006 10.809212 10.209116 4.227289 3.511381 30 C 10.866000 9.435923 8.869647 2.843750 4.834318 31 C 14.584248 13.101580 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177891 33 H 2.148647 3.228254 2.129892 7.348122 14.530763 34 H 5.852578 4.211140 4.460633 4.124691 11.207333 35 H 7.527473 6.992486 6.631744 5.388767 10.715841 36 H 6.043903 4.889514 4.045174 2.564765 9.716901 37 H 10.054825 8.032604 8.076625 3.348709 7.733641 38 H 11.852769 9.950859 9.786023 4.090292 5.633830 39 H 13.956598 12.179336 11.879774 5.838748 3.489605 40 H 12.511714 11.286177 10.589263 4.860617 3.493034 41 H 10.090125 8.811863 8.149825 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960686 12.152933 43 H 4.154909 2.790454 2.084614 5.115226 12.454164 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615602 1.517734 0.000000 15 C 4.680088 4.131133 2.687284 1.565047 0.000000 16 C 5.075418 5.052024 3.896613 2.591106 1.482718 17 C 5.831849 5.769970 4.997894 3.828726 2.454723 18 C 6.420117 5.923818 5.313467 4.369764 2.813792 19 C 5.880975 5.002166 4.510771 3.882125 2.425413 20 C 4.915479 3.924103 3.181872 2.683271 1.472572 21 C 5.488510 4.801298 2.599129 1.471724 1.581686 22 C 6.617470 6.182504 3.884517 2.622742 2.681126 23 C 8.507605 8.410284 6.087727 4.796095 4.887172 24 C 8.803028 8.386428 6.042514 4.837523 4.723839 25 C 10.203482 9.658066 7.322812 6.191120 5.953947 26 C 11.288794 10.873977 8.488814 7.335702 7.193051 27 C 12.581053 12.067138 9.696161 8.585986 8.361270 28 C 12.892435 12.178965 9.888093 8.853129 8.484791 29 C 11.961971 11.113205 8.913064 7.937716 7.470590 30 C 10.597490 9.809877 7.586691 6.568781 6.139905 31 C 14.289505 13.516060 11.248604 10.248159 9.840685 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878651 4.062500 4.430571 34 H 5.123586 5.452567 4.160396 2.760437 2.221624 35 H 7.487837 6.976968 6.342145 5.359613 3.797977 36 H 5.964517 4.904576 2.758843 2.181699 2.211476 37 H 9.279817 9.333730 7.032224 5.737959 5.863563 38 H 11.218093 10.984328 8.576791 7.390350 7.387643 39 H 13.432854 13.002716 10.603242 9.479051 9.310641 40 H 12.389236 11.395559 9.305758 8.417702 7.852776 41 H 9.921511 9.004412 6.888205 5.944423 5.410467 42 H 4.144098 2.666176 1.086697 2.175198 2.895934 43 H 3.901876 3.177164 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725784 4.038863 3.620601 2.644913 22 C 3.104051 4.127091 4.621798 4.560522 3.864021 23 C 4.749547 5.578011 6.285444 6.595019 6.128449 24 C 4.827601 5.531161 5.927135 6.117610 5.736727 25 C 6.067513 6.585285 6.785100 7.002150 6.782374 26 C 7.181443 7.699279 8.009285 8.322416 8.108976 27 C 8.371883 8.778101 8.951648 9.268386 9.156038 28 C 8.607238 8.896171 8.840993 9.080224 9.073072 29 C 7.711358 7.960666 7.756630 7.893796 7.915840 30 C 6.402075 6.755939 6.652806 6.765477 6.683998 31 C 9.965073 10.178090 10.037116 10.280990 10.346864 32 H 5.610228 6.297503 7.014754 6.626643 5.763081 33 H 5.521741 6.145572 6.050705 4.955851 3.930084 34 H 1.082012 2.111381 3.399329 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378060 4.351429 3.677934 2.713046 37 H 5.576279 6.349177 7.144585 7.560265 7.137609 38 H 7.277449 7.885926 8.378632 8.743441 8.450254 39 H 9.256113 9.672053 9.917017 10.283981 10.163940 40 H 8.173632 8.321078 7.930427 7.992997 8.107827 41 H 5.810647 6.126895 5.869520 5.857294 5.793967 42 H 4.299661 5.241498 5.259015 4.250277 2.948860 43 H 4.684337 5.885554 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133960 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467978 10.897943 33 H 5.015769 6.466246 8.799939 8.613849 9.790049 34 H 2.970565 3.095079 4.331089 4.712666 6.045170 35 H 4.853001 5.237616 6.648625 6.199296 6.863487 36 H 1.085218 2.126522 4.476676 3.905416 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288657 4.841485 2.741014 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031202 2.675347 2.145878 42 H 2.759198 4.155282 6.490845 6.216837 7.364735 43 H 3.071432 4.103664 6.084771 6.131398 7.412079 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624960 12.745107 11.370411 33 H 11.060664 12.184843 12.180491 11.044733 9.796944 34 H 7.015301 8.278822 8.687489 7.934688 6.606587 35 H 8.041204 8.861474 8.657995 7.583627 6.612645 36 H 6.244982 7.312064 7.310673 6.236738 4.949919 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609175 9.727376 9.769092 8.696828 7.431336 43 H 8.483122 9.704595 9.981007 9.093764 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469399 4.163579 0.000000 34 H 10.076686 5.522976 6.069712 0.000000 35 H 9.764607 8.052963 7.048934 4.189956 0.000000 36 H 8.628138 6.888608 4.887038 3.979838 5.095553 37 H 6.626177 9.743991 9.777938 5.031102 7.448030 38 H 4.584320 11.783615 11.265986 6.951097 8.482716 39 H 2.673876 14.058049 13.157544 9.082769 9.814483 40 H 2.675495 13.214882 11.232003 8.519215 7.681225 41 H 4.599063 10.739675 8.923929 6.167811 5.861465 42 H 11.075965 5.193386 2.573586 4.777062 6.232658 43 H 11.342348 4.808172 3.534766 4.762618 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585508 2.283903 0.000000 39 H 8.303467 4.712073 2.456256 0.000000 40 H 6.566190 6.320942 4.954723 4.299458 0.000000 41 H 4.166712 4.772110 4.293533 4.954555 2.478841 42 H 2.497736 7.499049 8.825668 10.684839 8.972535 43 H 3.210380 6.966713 8.492569 10.558878 9.547280 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177257 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918942703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577990679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000025 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2827. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3153 2971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001259 -0.000000265 0.000000113 2 9 -0.000000234 -0.000001763 0.000000068 3 9 -0.000001199 0.000000757 -0.000000126 4 8 0.000000957 0.000000416 0.000000056 5 1 0.000001074 0.000000491 0.000000038 6 7 0.000000061 0.000001402 -0.000000068 7 7 0.000000712 0.000001085 0.000000041 8 7 0.000000237 0.000001292 -0.000000034 9 7 -0.000000060 0.000000034 -0.000000044 10 7 -0.000000874 -0.000001134 -0.000000165 11 6 0.000000588 0.000001100 0.000000044 12 6 -0.000000177 0.000001525 0.000000017 13 6 0.000000154 0.000001356 0.000000002 14 6 0.000000338 0.000000753 0.000000003 15 6 -0.000000133 0.000000031 -0.000000047 16 6 -0.000000047 -0.000000612 -0.000000051 17 6 -0.000000566 -0.000001146 -0.000000013 18 6 -0.000001087 -0.000000946 -0.000000020 19 6 -0.000001414 -0.000000396 -0.000000052 20 6 -0.000000927 0.000000291 -0.000000109 21 6 0.000000012 0.000000442 0.000000030 22 6 0.000000400 0.000000082 0.000000017 23 6 0.000001152 -0.000000521 0.000000088 24 6 0.000000457 -0.000000369 0.000000041 25 6 0.000000203 -0.000000501 0.000000037 26 6 0.000000650 -0.000000755 -0.000000003 27 6 0.000000309 -0.000001088 -0.000000032 28 6 -0.000000327 -0.000000902 -0.000000166 29 6 -0.000000702 -0.000000474 -0.000000174 30 6 -0.000000485 -0.000000497 -0.000000071 31 6 -0.000000725 -0.000000798 0.000000458 32 1 0.000000940 0.000000889 0.000000022 33 1 -0.000000648 0.000001829 -0.000000075 34 1 0.000000531 -0.000000809 0.000000042 35 1 -0.000001516 -0.000001416 -0.000000002 36 1 -0.000000387 0.000000797 -0.000000042 37 1 0.000001518 -0.000000813 0.000000113 38 1 0.000001160 -0.000000834 0.000000081 39 1 0.000000636 -0.000001109 0.000000096 40 1 -0.000001324 -0.000000456 -0.000000036 41 1 -0.000000805 -0.000000231 -0.000000030 42 1 -0.000000313 0.000001562 -0.000000047 43 1 0.000000602 0.000001699 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 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 0.000000396 RMS 0.000000077 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 147 178 DE= 3.96D-11 DEPred=-2.97D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00138 0.00341 0.00644 0.01068 0.01350 Eigenvalues --- 0.01369 0.01550 0.01580 0.01759 0.01830 Eigenvalues --- 0.01906 0.01957 0.02049 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02296 0.02382 0.02411 Eigenvalues --- 0.02474 0.02535 0.02641 0.02674 0.03046 Eigenvalues --- 0.03622 0.04101 0.04857 0.05534 0.05618 Eigenvalues --- 0.05882 0.06265 0.06734 0.06918 0.07406 Eigenvalues --- 0.08227 0.08789 0.09320 0.10600 0.12355 Eigenvalues --- 0.13174 0.15392 0.15854 0.15872 0.15999 Eigenvalues --- 0.16008 0.16022 0.16058 0.16097 0.16260 Eigenvalues --- 0.16863 0.17616 0.19519 0.21114 0.21390 Eigenvalues --- 0.22017 0.22612 0.22917 0.23627 0.23900 Eigenvalues --- 0.24015 0.24747 0.24803 0.24986 0.25031 Eigenvalues --- 0.25697 0.25931 0.25980 0.27229 0.28032 Eigenvalues --- 0.29665 0.30234 0.31082 0.32138 0.33164 Eigenvalues --- 0.33433 0.33891 0.34431 0.34976 0.35032 Eigenvalues --- 0.35212 0.35333 0.35398 0.35420 0.35458 Eigenvalues --- 0.35508 0.35617 0.35667 0.35906 0.36030 Eigenvalues --- 0.36081 0.36662 0.38057 0.41189 0.42543 Eigenvalues --- 0.42634 0.44209 0.44787 0.45899 0.46635 Eigenvalues --- 0.47438 0.47755 0.48392 0.49844 0.50494 Eigenvalues --- 0.51915 0.52312 0.52849 0.53350 0.54599 Eigenvalues --- 0.55795 0.56754 0.58341 0.59981 0.61633 Eigenvalues --- 0.64329 0.69118 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.28770201D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48154 0.51846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 -0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 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0.00906 0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 -0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 -0.00000 0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000013 0.000004 NO Predicted change in Energy=-2.184542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678232 5.265761 7.283580 2 9 0 -1.111029 8.030022 3.892874 3 9 0 3.897580 9.709763 3.962272 4 8 0 3.114825 5.645530 4.846756 5 1 0 3.305218 5.419893 3.914572 6 7 0 5.271684 7.433082 0.934555 7 7 0 4.407500 6.016298 2.458052 8 7 0 4.979568 7.079152 3.073155 9 7 0 2.051298 7.512387 8.467067 10 7 0 -0.486853 9.388488 15.400539 11 6 0 4.606344 6.279141 1.178516 12 6 0 5.483540 7.910197 2.148473 13 6 0 4.950071 7.183751 4.521694 14 6 0 3.545555 6.938741 5.042101 15 6 0 2.435129 8.036274 4.933720 16 6 0 1.072692 7.564834 4.587362 17 6 0 0.123242 8.443649 4.216163 18 6 0 0.363710 9.863869 4.398423 19 6 0 1.651391 10.255469 4.347586 20 6 0 2.672417 9.404196 4.442852 21 6 0 3.087104 7.561451 6.294309 22 6 0 2.307788 6.889506 7.353872 23 6 0 1.028184 5.482483 8.855849 24 6 0 1.325816 6.727918 9.335111 25 6 0 0.937913 7.282064 10.646769 26 6 0 0.400843 6.469998 11.652972 27 6 0 0.030673 7.006968 12.875371 28 6 0 0.199807 8.375830 13.111713 29 6 0 0.742285 9.196089 12.116943 30 6 0 1.107098 8.648735 10.896905 31 6 0 -0.179982 8.936399 14.377760 32 1 0 4.258702 5.613550 0.402085 33 1 0 5.981551 8.834222 2.400698 34 1 0 0.846885 6.508622 4.651987 35 1 0 -0.458147 10.489152 4.741465 36 1 0 3.722825 8.338661 6.706015 37 1 0 0.461553 4.693791 9.328509 38 1 0 0.278789 5.404579 11.491279 39 1 0 -0.383096 6.371488 13.650026 40 1 0 0.873951 10.256045 12.302661 41 1 0 1.528094 9.277139 10.121264 42 1 0 5.324966 8.165698 4.797637 43 1 0 5.599284 6.415112 4.949487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975429 5.283229 0.000000 4 O 2.854143 4.945052 4.232377 0.000000 5 H 3.744469 5.129959 4.330838 0.977819 0.000000 6 N 7.610538 7.060241 4.029703 4.811725 4.098831 7 N 5.594455 6.047145 4.020495 2.741238 1.921504 8 N 5.649325 6.218638 2.980158 2.945878 2.502913 9 N 2.566544 5.584934 5.341386 4.209857 5.164887 10 N 9.357857 11.604368 12.253996 11.762829 12.730160 11 C 6.846355 6.566709 4.474462 4.010246 3.149164 12 C 6.916844 6.822436 3.007253 4.245028 3.750441 13 C 4.691655 6.152115 2.793104 2.416592 2.487033 14 C 3.363032 4.918881 2.994748 1.376983 1.906826 15 C 3.710859 3.695759 2.425498 2.487007 2.939586 16 C 3.594719 2.338237 3.601590 2.814484 3.168216 17 C 4.682522 1.341278 3.989127 4.144477 4.399890 18 C 5.585221 2.406954 3.564017 5.056088 5.351216 19 C 5.789470 3.576358 2.343422 4.862340 5.128883 20 C 5.117107 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859091 3.272693 2.401444 3.208893 22 C 1.742937 4.996758 4.688736 2.912802 3.870841 23 C 1.715099 5.974723 7.074634 4.522553 5.441050 24 C 2.543793 6.103412 6.661290 4.951510 5.917027 25 C 3.990563 7.097372 7.702977 6.407600 7.375248 26 C 4.708875 8.058446 9.048211 7.373603 8.331924 27 C 6.083945 9.112375 10.084712 8.707707 9.671472 28 C 6.769447 9.317986 9.958172 9.179400 10.147342 29 C 6.299594 8.510569 8.758905 8.431550 9.386542 30 C 4.982652 7.372878 7.549947 7.046595 8.000633 31 C 8.200849 10.565093 11.211913 10.607808 11.575436 32 H 7.357632 6.845360 5.439145 4.589617 3.644750 33 H 7.422600 7.292325 2.747365 4.936504 4.594803 34 H 3.026734 2.593133 4.475461 2.434423 2.787923 35 H 6.189530 2.682104 4.492988 6.019792 6.367422 36 H 3.735861 5.601354 3.072229 3.328583 4.060266 37 H 2.447283 6.568834 8.109424 5.294503 6.158276 38 H 4.436490 8.158450 9.397671 7.228474 8.158799 39 H 6.782577 9.923842 11.104993 9.500528 10.454103 40 H 7.123270 8.922995 8.888354 9.048142 9.982959 41 H 4.915907 6.878452 6.613230 6.597479 7.520608 42 H 5.280929 6.500695 2.262610 3.352370 3.521169 43 H 4.705703 6.982311 3.837332 2.602950 2.706335 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625573 6.152783 0.000000 10 N 15.692324 14.241991 13.681344 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423184 12 C 1.321408 2.200126 1.341515 7.201608 14.609866 13 C 3.610147 2.432271 1.452609 4.906817 12.360027 14 C 4.482837 2.875962 2.439847 3.780511 11.382390 15 C 4.939959 3.754927 3.294230 3.592537 10.950834 16 C 5.567036 4.248867 4.218103 4.001565 11.076221 17 C 6.188429 5.228561 5.172255 4.759709 11.240783 18 C 6.480380 5.909406 5.551318 4.993123 11.045179 19 C 5.720241 5.397873 4.773879 4.965335 11.291214 20 C 4.790578 4.292762 3.550331 4.489881 11.404039 21 C 5.789286 4.341407 3.766944 2.407525 9.951615 22 C 7.091387 5.398178 5.049644 1.301142 8.877149 23 C 9.195598 7.255105 7.183477 2.306171 7.770789 24 C 9.307872 7.569486 7.258468 1.376669 6.866863 25 C 10.636328 8.983055 8.586953 2.458409 5.391225 26 C 11.812581 10.040204 9.744180 3.736384 4.832167 27 C 13.047331 11.342776 10.980902 4.875605 3.509407 28 C 13.224821 11.694980 11.193754 5.074081 2.595322 29 C 12.193008 10.809211 10.209117 4.227288 3.511381 30 C 10.866002 9.435921 8.869648 2.843750 4.834318 31 C 14.584251 13.101580 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177888 33 H 2.148647 3.228253 2.129892 7.348126 14.530771 34 H 5.852587 4.211142 4.460637 4.124680 11.207312 35 H 7.527489 6.992490 6.631749 5.388743 10.715789 36 H 6.043905 4.889513 4.045174 2.564768 9.716906 37 H 10.054826 8.032602 8.076624 3.348709 7.733641 38 H 11.852773 9.950862 9.786027 4.090293 5.633830 39 H 13.956601 12.179337 11.879779 5.838749 3.489605 40 H 12.511714 11.286175 10.589264 4.860616 3.493035 41 H 10.090125 8.811860 8.149825 2.474765 5.651828 42 H 3.932298 3.306859 2.067297 4.960689 12.152941 43 H 4.154908 2.790457 2.084615 5.115230 12.454176 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615604 1.517734 0.000000 15 C 4.680090 4.131138 2.687283 1.565047 0.000000 16 C 5.075424 5.052033 3.896614 2.591106 1.482718 17 C 5.831860 5.769984 4.997896 3.828727 2.454723 18 C 6.420126 5.923831 5.313467 4.369764 2.813792 19 C 5.880980 5.002175 4.510770 3.882125 2.425412 20 C 4.915479 3.924108 3.181871 2.683271 1.472572 21 C 5.488511 4.801301 2.599129 1.471724 1.581686 22 C 6.617471 6.182507 3.884517 2.622742 2.681124 23 C 8.507605 8.410285 6.087727 4.796095 4.887172 24 C 8.803028 8.386431 6.042516 4.837523 4.723835 25 C 10.203482 9.658070 7.322815 6.191120 5.953941 26 C 11.288795 10.873982 8.488819 7.335704 7.193045 27 C 12.581054 12.067142 9.696167 8.585987 8.361263 28 C 12.892434 12.178969 9.888099 8.853130 8.484783 29 C 11.961969 11.113209 8.913068 7.937716 7.470582 30 C 10.597489 9.809880 7.586694 6.568781 6.139898 31 C 14.289505 13.516065 11.248611 10.248160 9.840677 32 H 1.080144 3.134436 4.462589 4.877956 5.452589 33 H 3.148550 1.079562 2.878650 4.062503 4.430578 34 H 5.123592 5.452575 4.160398 2.760437 2.221624 35 H 7.487847 6.976981 6.342144 5.359611 3.797976 36 H 5.964518 4.904578 2.758842 2.181699 2.211477 37 H 9.279817 9.333731 7.032223 5.737958 5.863563 38 H 11.218096 10.984333 8.576797 7.390353 7.387639 39 H 13.432855 13.002722 10.603249 9.479054 9.310634 40 H 12.389234 11.395562 9.305761 8.417702 7.852767 41 H 9.921509 9.004414 6.888206 5.944422 5.410459 42 H 4.144098 2.666176 1.086697 2.175198 2.895932 43 H 3.901877 3.177162 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332754 0.000000 21 C 2.640366 3.725781 4.038860 3.620599 2.644914 22 C 3.104046 4.127083 4.621791 4.560517 3.864021 23 C 4.749542 5.578003 6.285437 6.595015 6.128449 24 C 4.827590 5.531144 5.927118 6.117600 5.736724 25 C 6.067498 6.585261 6.785075 7.002135 6.782369 26 C 7.181427 7.699253 8.009258 8.322399 8.108970 27 C 8.371864 8.778070 8.951617 9.268366 9.156030 28 C 8.607218 8.896138 8.840958 9.080202 9.073064 29 C 7.711339 7.960635 7.756597 7.893774 7.915831 30 C 6.402058 6.755912 6.652777 6.765459 6.683991 31 C 9.965052 10.178055 10.037079 10.280966 10.346854 32 H 5.610233 6.297514 7.014763 6.626647 5.763081 33 H 5.521751 6.145587 6.050720 4.955864 3.930093 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378057 4.351424 3.677931 2.713048 37 H 5.576276 6.349171 7.144580 7.560263 7.137610 38 H 7.277434 7.885902 8.378608 8.743427 8.450249 39 H 9.256094 9.672022 9.916985 10.283961 10.163933 40 H 8.173613 8.321045 7.930392 7.992974 8.107818 41 H 5.810632 6.126869 5.869492 5.857277 5.793960 42 H 4.299661 5.241498 5.259013 4.250275 2.948859 43 H 4.684339 5.885555 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518874 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826466 7.727469 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467978 10.897941 33 H 5.015773 6.466249 8.799942 8.613853 9.790054 34 H 2.970564 3.095075 4.331084 4.712655 6.045155 35 H 4.852995 5.237606 6.648615 6.199274 6.863455 36 H 1.085218 2.126523 4.476677 3.905418 4.939805 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288658 4.841486 2.741013 2.737983 2.161618 39 H 8.219785 6.866641 5.076039 4.654666 3.404962 40 H 6.946882 6.154672 5.889923 4.632301 3.404502 41 H 4.474335 3.737268 4.031203 2.675347 2.145878 42 H 2.759197 4.155282 6.490845 6.216839 7.364739 43 H 3.071431 4.103664 6.084769 6.131401 7.412085 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243894 13.624958 12.745104 11.370409 33 H 11.060670 12.184850 12.180498 11.044739 9.796949 34 H 7.015286 8.278804 8.687470 7.934670 6.606571 35 H 8.041169 8.861433 8.657950 7.583583 6.612607 36 H 6.244986 7.312069 7.310678 6.236741 4.949922 37 H 2.926043 4.256369 5.285694 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609181 9.727383 9.769098 8.696833 7.431339 43 H 8.483131 9.704605 9.981017 9.093772 7.780782 31 32 33 34 35 31 C 0.000000 32 H 15.035382 0.000000 33 H 13.469407 4.163579 0.000000 34 H 10.076666 5.522981 6.069721 0.000000 35 H 9.764558 8.052973 7.048949 4.189957 0.000000 36 H 8.628143 6.888609 4.887041 3.979837 5.095547 37 H 6.626177 9.743990 9.777940 5.031098 7.448022 38 H 4.584320 11.783616 11.265993 6.951083 8.482685 39 H 2.673876 14.058048 13.157552 9.082751 9.814442 40 H 2.675496 13.214878 11.232008 8.519197 7.681179 41 H 4.599064 10.739671 8.923933 6.167797 5.861430 42 H 11.075973 5.193385 2.573586 4.777062 6.232655 43 H 11.342359 4.808173 3.534762 4.762620 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585512 2.283900 0.000000 39 H 8.303472 4.712071 2.456256 0.000000 40 H 6.566193 6.320944 4.954723 4.299459 0.000000 41 H 4.166714 4.772112 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825674 10.684847 8.972540 43 H 3.210378 6.966710 8.492578 10.558890 9.547287 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241889 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2922740672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2581788577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 -0.000000205 0.000000039 2 9 -0.000000331 -0.000001821 -0.000000033 3 9 -0.000001133 0.000000824 -0.000000023 4 8 0.000000956 0.000000438 0.000000059 5 1 0.000001095 0.000000475 0.000000035 6 7 0.000000005 0.000001439 -0.000000065 7 7 0.000000834 0.000000993 0.000000041 8 7 0.000000230 0.000001323 -0.000000035 9 7 0.000000058 -0.000000056 0.000000008 10 7 -0.000000823 -0.000001112 -0.000000038 11 6 0.000000614 0.000001089 0.000000055 12 6 -0.000000241 0.000001550 0.000000016 13 6 0.000000152 0.000001348 -0.000000006 14 6 0.000000352 0.000000789 0.000000022 15 6 -0.000000356 -0.000000003 -0.000000093 16 6 -0.000000038 -0.000000589 0.000000033 17 6 -0.000000315 -0.000001089 0.000000033 18 6 -0.000001207 -0.000001115 -0.000000097 19 6 -0.000001402 -0.000000218 -0.000000100 20 6 -0.000000895 0.000000104 -0.000000013 21 6 0.000000002 0.000000424 0.000000069 22 6 0.000000415 0.000000083 0.000000019 23 6 0.000001108 -0.000000499 0.000000060 24 6 0.000000489 -0.000000318 0.000000035 25 6 0.000000180 -0.000000495 0.000000032 26 6 0.000000650 -0.000000735 0.000000019 27 6 0.000000365 -0.000000835 0.000000064 28 6 -0.000000332 -0.000000854 -0.000000036 29 6 -0.000000798 -0.000000602 0.000000017 30 6 -0.000000546 -0.000000486 -0.000000052 31 6 -0.000000646 -0.000000983 -0.000000003 32 1 0.000000965 0.000000875 0.000000018 33 1 -0.000000687 0.000001853 -0.000000076 34 1 0.000000542 -0.000000750 0.000000046 35 1 -0.000001510 -0.000001388 -0.000000075 36 1 -0.000000394 0.000000810 -0.000000053 37 1 0.000001483 -0.000000821 0.000000112 38 1 0.000001168 -0.000000859 0.000000073 39 1 0.000000689 -0.000001109 0.000000071 40 1 -0.000001323 -0.000000498 -0.000000062 41 1 -0.000000833 -0.000000221 -0.000000064 42 1 -0.000000319 0.000001560 -0.000000046 43 1 0.000000609 0.000001685 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000037 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 147 179 DE= -1.68D-11 DEPred=-2.18D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00300 0.00336 0.00650 0.01068 0.01341 Eigenvalues --- 0.01369 0.01559 0.01582 0.01755 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02406 Eigenvalues --- 0.02479 0.02535 0.02641 0.02678 0.03108 Eigenvalues --- 0.03628 0.04161 0.04815 0.05515 0.05618 Eigenvalues --- 0.05881 0.06266 0.06747 0.06919 0.07409 Eigenvalues --- 0.08227 0.08732 0.09307 0.10596 0.12326 Eigenvalues --- 0.13167 0.15375 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16052 0.16094 0.16253 Eigenvalues --- 0.16857 0.17607 0.19519 0.21121 0.21290 Eigenvalues --- 0.22017 0.22614 0.22919 0.23602 0.23897 Eigenvalues --- 0.24023 0.24738 0.24802 0.24979 0.25027 Eigenvalues --- 0.25703 0.25823 0.25980 0.27231 0.28042 Eigenvalues --- 0.29561 0.30228 0.31077 0.32017 0.33163 Eigenvalues --- 0.33445 0.33892 0.34417 0.34975 0.35031 Eigenvalues --- 0.35211 0.35332 0.35398 0.35420 0.35457 Eigenvalues --- 0.35502 0.35617 0.35667 0.35879 0.36031 Eigenvalues --- 0.36081 0.36664 0.37921 0.41023 0.42493 Eigenvalues --- 0.42593 0.44061 0.44745 0.45897 0.46634 Eigenvalues --- 0.47447 0.47734 0.48389 0.49777 0.50497 Eigenvalues --- 0.51790 0.52099 0.52823 0.53158 0.54599 Eigenvalues --- 0.55337 0.56700 0.58329 0.59389 0.61508 Eigenvalues --- 0.64302 0.69050 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.19783758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99516101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.21482 D60 -2.55932 -0.00000 0.00000 -0.00001 -0.00001 -2.55933 D61 2.28504 -0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13489 D64 -0.20087 -0.00000 0.00000 -0.00000 -0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82826 0.00000 0.00000 -0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 0.00000 -0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D70 -2.44491 -0.00000 0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 0.00000 0.00000 -0.26877 D72 2.66662 0.00000 0.00000 0.00000 0.00000 2.66662 D73 2.75175 -0.00000 0.00000 0.00001 0.00001 2.75176 D74 -0.25907 -0.00000 0.00000 0.00000 0.00000 -0.25906 D75 -0.08221 -0.00000 0.00000 -0.00002 -0.00002 -0.08223 D76 3.04462 -0.00000 0.00000 -0.00002 -0.00002 3.04459 D77 1.24683 -0.00000 0.00000 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D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.397617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678187 5.265778 7.283568 2 9 0 -1.111016 8.030007 3.892797 3 9 0 3.897588 9.709771 3.962300 4 8 0 3.114820 5.645533 4.846763 5 1 0 3.305223 5.419891 3.914582 6 7 0 5.271687 7.433086 0.934572 7 7 0 4.407518 6.016293 2.458068 8 7 0 4.979573 7.079153 3.073172 9 7 0 2.051286 7.512391 8.467069 10 7 0 -0.486797 9.388469 15.400572 11 6 0 4.606359 6.279138 1.178532 12 6 0 5.483536 7.910204 2.148490 13 6 0 4.950068 7.183753 4.521709 14 6 0 3.545548 6.938745 5.042107 15 6 0 2.435121 8.036276 4.933712 16 6 0 1.072692 7.564831 4.587334 17 6 0 0.123247 8.443640 4.216108 18 6 0 0.363706 9.863861 4.398363 19 6 0 1.651387 10.255468 4.347552 20 6 0 2.672412 9.404198 4.442847 21 6 0 3.087084 7.561457 6.294309 22 6 0 2.307764 6.889514 7.353869 23 6 0 1.028147 5.482497 8.855841 24 6 0 1.325798 6.727925 9.335111 25 6 0 0.937908 7.282066 10.646775 26 6 0 0.400852 6.469996 11.652981 27 6 0 0.030696 7.006960 12.875387 28 6 0 0.199832 8.375821 13.111733 29 6 0 0.742299 9.196085 12.116960 30 6 0 1.107096 8.648735 10.896914 31 6 0 -0.179940 8.936384 14.377787 32 1 0 4.258727 5.613544 0.402100 33 1 0 5.981536 8.834235 2.400716 34 1 0 0.846886 6.508618 4.651961 35 1 0 -0.458161 10.489145 4.741381 36 1 0 3.722800 8.338671 6.706017 37 1 0 0.461507 4.693810 9.328497 38 1 0 0.278797 5.404577 11.491285 39 1 0 -0.383063 6.371477 13.650045 40 1 0 0.873967 10.256040 12.302681 41 1 0 1.528083 9.277143 10.121271 42 1 0 5.324963 8.165699 4.797655 43 1 0 5.599277 6.415113 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854146 4.945044 4.232378 0.000000 5 H 3.744471 5.129946 4.330847 0.977819 0.000000 6 N 7.610533 7.060191 4.029712 4.811721 4.098828 7 N 5.594459 6.047124 4.020513 2.741240 1.921505 8 N 5.649329 6.218615 2.980166 2.945878 2.502912 9 N 2.566544 5.584984 5.341372 4.209855 5.164887 10 N 9.357857 11.604480 12.253984 11.762827 12.730161 11 C 6.846354 6.566670 4.474479 4.010245 3.149163 12 C 6.916842 6.822395 3.007254 4.245024 3.750438 13 C 4.691662 6.152106 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994746 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487007 2.939587 16 C 3.594711 2.338236 3.601593 2.814480 3.168211 17 C 4.682516 1.341278 3.989130 4.144471 4.399881 18 C 5.585216 2.406954 3.564017 5.056084 5.351209 19 C 5.789466 3.576360 2.343421 4.862340 5.128883 20 C 5.117099 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859099 3.272679 2.401443 3.208893 22 C 1.742937 4.996779 4.688723 2.912801 3.870841 23 C 1.715099 5.974750 7.074622 4.522555 5.441052 24 C 2.543793 6.103463 6.661277 4.951510 5.917028 25 C 3.990563 7.097445 7.702964 6.407599 7.375249 26 C 4.708875 8.058526 9.048198 7.373600 8.331922 27 C 6.083945 9.112468 10.084699 8.707705 9.671471 28 C 6.769447 9.318084 9.958159 9.179399 10.147343 29 C 6.299593 8.510662 8.758892 8.431550 9.386545 30 C 4.982652 7.372958 7.549935 7.046596 8.000635 31 C 8.200849 10.565200 11.211901 10.607807 11.575437 32 H 7.357631 6.845319 5.439166 4.589616 3.644750 33 H 7.422597 7.292282 2.747353 4.936499 4.594800 34 H 3.026726 2.593132 4.475466 2.434418 2.787917 35 H 6.189528 2.682103 4.492988 6.019790 6.367416 36 H 3.735864 5.601362 3.072205 3.328582 4.060265 37 H 2.447283 6.568857 8.109414 5.294506 6.158279 38 H 4.436490 8.158522 9.397657 7.228469 8.158794 39 H 6.782577 9.923937 11.104980 9.500524 10.454100 40 H 7.123270 8.923090 8.888343 9.048144 9.982963 41 H 4.915907 6.878523 6.613217 6.597482 7.520612 42 H 5.280935 6.500692 2.262603 3.352369 3.521168 43 H 4.705716 6.982303 3.837329 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625574 6.152779 0.000000 10 N 15.692317 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906812 12.360013 14 C 4.482831 2.875964 2.439846 3.780510 11.382388 15 C 4.939946 3.754929 3.294227 3.592548 10.950853 16 C 5.567009 4.248860 4.218091 4.001592 11.076271 17 C 6.188387 5.228546 5.172237 4.759751 11.240867 18 C 6.480339 5.909395 5.551303 4.993166 11.045268 19 C 5.720213 5.397871 4.773871 4.965361 11.291270 20 C 4.790564 4.292766 3.550329 4.489889 11.404060 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195594 7.255108 7.183478 2.306171 7.770789 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586949 2.458409 5.391225 26 C 11.812573 10.040202 9.744172 3.736383 4.832167 27 C 13.047323 11.342775 10.980894 4.875604 3.509408 28 C 13.224814 11.694981 11.193748 5.074081 2.595322 29 C 12.193003 10.809214 10.209113 4.227289 3.511381 30 C 10.865997 9.435924 8.869646 2.843751 4.834318 31 C 14.584244 13.101580 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177893 33 H 2.148647 3.228254 2.129892 7.348114 14.530752 34 H 5.852563 4.211134 4.460626 4.124705 11.207358 35 H 7.527446 6.992478 6.631735 5.388798 10.715907 36 H 6.043899 4.889514 4.045174 2.564762 9.716896 37 H 10.054823 8.032607 8.076626 3.348709 7.733640 38 H 11.852763 9.950857 9.786017 4.090290 5.633831 39 H 13.956592 12.179334 11.879769 5.838748 3.489605 40 H 12.511711 11.286179 10.589261 4.860618 3.493034 41 H 10.090122 8.811866 8.149825 2.474768 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152924 43 H 4.154911 2.790451 2.084614 5.115223 12.454152 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680084 4.131125 2.687285 1.565048 0.000000 16 C 5.075406 5.052009 3.896610 2.591105 1.482717 17 C 5.831830 5.769948 4.997890 3.828725 2.454722 18 C 6.420099 5.923797 5.313465 4.369764 2.813792 19 C 5.880965 5.002150 4.510772 3.882127 2.425414 20 C 4.915476 3.924093 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507604 8.410281 6.087728 4.796096 4.887173 24 C 8.803027 8.386424 6.042512 4.837522 4.723844 25 C 10.203481 9.658061 7.322808 6.191119 5.953954 26 C 11.288792 10.873971 8.488808 7.335700 7.193057 27 C 12.581051 12.067131 9.696154 8.585984 8.361277 28 C 12.892434 12.178958 9.888087 8.853127 8.484800 29 C 11.961971 11.113200 8.913059 7.937716 7.470599 30 C 10.597490 9.809872 7.586689 6.568781 6.139914 31 C 14.289505 13.516054 11.248598 10.248158 9.840696 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878651 4.062495 4.430561 34 H 5.123574 5.452554 4.160394 2.760435 2.221624 35 H 7.487818 6.976946 6.342145 5.359614 3.797978 36 H 5.964515 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333728 7.032226 5.737960 5.863563 38 H 11.218090 10.984320 8.576784 7.390347 7.387648 39 H 13.432852 13.002709 10.603234 9.479049 9.310649 40 H 12.389237 11.395554 9.305754 8.417703 7.852787 41 H 9.921512 9.004408 6.888204 5.944424 5.410475 42 H 4.144099 2.666176 1.086697 2.175199 2.895937 43 H 3.901875 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725788 4.038869 3.620605 2.644912 22 C 3.104058 4.127102 4.621809 4.560528 3.864021 23 C 4.749553 5.578022 6.285455 6.595025 6.128448 24 C 4.827615 5.531184 5.927158 6.117623 5.736729 25 C 6.067532 6.585317 6.785132 7.002169 6.782379 26 C 7.181463 7.699313 8.009319 8.322436 8.108981 27 C 8.371906 8.778140 8.951688 9.268410 9.156045 28 C 8.607262 8.896213 8.841037 9.080251 9.073081 29 C 7.711382 7.960707 7.756674 7.893822 7.915848 30 C 6.402096 6.755975 6.652843 6.765500 6.684005 31 C 9.965100 10.178135 10.037164 10.281019 10.346874 32 H 5.610216 6.297484 7.014735 6.626634 5.763080 33 H 5.521724 6.145549 6.050681 4.955831 3.930071 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351435 3.677937 2.713043 37 H 5.576284 6.349186 7.144594 7.560269 7.137608 38 H 7.277466 7.885956 8.378661 8.743459 8.450257 39 H 9.256136 9.672093 9.917057 10.284005 10.163947 40 H 8.173657 8.321120 7.930473 7.993025 8.107838 41 H 5.810667 6.126928 5.869556 5.857316 5.793974 42 H 4.299661 5.241498 5.259017 4.250281 2.948863 43 H 4.684335 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467978 10.897943 33 H 5.015763 6.466240 8.799935 8.613843 9.790041 34 H 2.970567 3.095085 4.331096 4.712679 6.045188 35 H 4.853009 5.237631 6.648640 6.199326 6.863529 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741014 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737270 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216834 7.364731 43 H 3.071435 4.103666 6.084773 6.131395 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624962 12.745109 11.370413 33 H 11.060655 12.184834 12.180481 11.044724 9.796936 34 H 7.015320 8.278843 8.687512 7.934710 6.606607 35 H 8.041249 8.861527 8.658053 7.583684 6.612694 36 H 6.244977 7.312060 7.310669 6.236734 4.949916 37 H 2.926045 4.256371 5.285693 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727368 9.769084 8.696823 7.431332 43 H 8.483114 9.704585 9.980998 9.093758 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076711 5.522965 6.069698 0.000000 35 H 9.764671 8.052942 7.048910 4.189956 0.000000 36 H 8.628134 6.888607 4.887033 3.979839 5.095563 37 H 6.626176 9.743991 9.777934 5.031107 7.448042 38 H 4.584320 11.783613 11.265977 6.951114 8.482756 39 H 2.673876 14.058048 13.157534 9.082791 9.814536 40 H 2.675496 13.214885 11.231994 8.519238 7.681286 41 H 4.599064 10.739677 8.923922 6.167829 5.861512 42 H 11.075958 5.193386 2.573586 4.777061 6.232663 43 H 11.342338 4.808170 3.534771 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585503 2.283905 0.000000 39 H 8.303462 4.712074 2.456257 0.000000 40 H 6.566186 6.320941 4.954723 4.299458 0.000000 41 H 4.166710 4.772108 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825660 10.684830 8.972531 43 H 3.210385 6.966716 8.492559 10.558867 9.547274 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177255 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915320029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574368055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000032 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1989 749. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001239 -0.000000317 0.000000177 2 9 -0.000000026 -0.000001692 0.000000131 3 9 -0.000001162 0.000000726 -0.000000140 4 8 0.000000976 0.000000372 0.000000087 5 1 0.000001075 0.000000540 0.000000046 6 7 0.000000058 0.000001385 -0.000000026 7 7 0.000000703 0.000001104 0.000000032 8 7 0.000000226 0.000001272 -0.000000015 9 7 0.000000012 0.000000119 0.000000025 10 7 -0.000000915 -0.000001088 -0.000000026 11 6 0.000000613 0.000001093 -0.000000016 12 6 -0.000000181 0.000001580 -0.000000051 13 6 0.000000217 0.000001369 -0.000000002 14 6 0.000000369 0.000000525 -0.000000002 15 6 0.000000112 0.000000205 0.000000136 16 6 -0.000000048 -0.000000733 -0.000000062 17 6 -0.000000994 -0.000001076 -0.000000158 18 6 -0.000000906 -0.000000753 0.000000011 19 6 -0.000001415 -0.000000803 0.000000013 20 6 -0.000001136 0.000000619 -0.000000235 21 6 0.000000055 0.000000497 -0.000000091 22 6 0.000000295 0.000000078 -0.000000014 23 6 0.000001114 -0.000000585 0.000000092 24 6 0.000000417 -0.000000488 -0.000000035 25 6 0.000000222 -0.000000540 0.000000022 26 6 0.000000524 -0.000000812 0.000000165 27 6 0.000000348 -0.000000946 0.000000000 28 6 -0.000000395 -0.000000786 0.000000052 29 6 -0.000000800 -0.000000584 -0.000000031 30 6 -0.000000429 -0.000000289 0.000000056 31 6 -0.000000540 -0.000001040 -0.000000158 32 1 0.000000941 0.000000891 0.000000052 33 1 -0.000000648 0.000001808 -0.000000074 34 1 0.000000514 -0.000000888 0.000000049 35 1 -0.000001536 -0.000001451 -0.000000017 36 1 -0.000000389 0.000000783 -0.000000029 37 1 0.000001569 -0.000000759 0.000000071 38 1 0.000001158 -0.000000794 0.000000093 39 1 0.000000680 -0.000001095 0.000000017 40 1 -0.000001323 -0.000000517 -0.000000087 41 1 -0.000000837 -0.000000239 -0.000000029 42 1 -0.000000307 0.000001562 -0.000000045 43 1 0.000000550 0.000001746 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 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 0.000000307 RMS 0.000000087 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= -4.14D-11 DEPred=-1.40D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00300 0.00336 0.00650 0.01068 0.01341 Eigenvalues --- 0.01369 0.01559 0.01582 0.01755 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02406 Eigenvalues --- 0.02479 0.02535 0.02641 0.02678 0.03108 Eigenvalues --- 0.03628 0.04161 0.04815 0.05515 0.05618 Eigenvalues --- 0.05881 0.06266 0.06747 0.06919 0.07409 Eigenvalues --- 0.08227 0.08732 0.09307 0.10596 0.12326 Eigenvalues --- 0.13167 0.15375 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16052 0.16094 0.16253 Eigenvalues --- 0.16857 0.17607 0.19518 0.21121 0.21290 Eigenvalues --- 0.22017 0.22614 0.22919 0.23602 0.23897 Eigenvalues --- 0.24023 0.24738 0.24802 0.24979 0.25027 Eigenvalues --- 0.25703 0.25823 0.25980 0.27231 0.28042 Eigenvalues --- 0.29561 0.30228 0.31077 0.32017 0.33163 Eigenvalues --- 0.33445 0.33892 0.34417 0.34975 0.35031 Eigenvalues --- 0.35211 0.35332 0.35398 0.35420 0.35457 Eigenvalues --- 0.35502 0.35617 0.35667 0.35879 0.36031 Eigenvalues --- 0.36081 0.36664 0.37921 0.41023 0.42493 Eigenvalues --- 0.42593 0.44061 0.44745 0.45897 0.46634 Eigenvalues --- 0.47447 0.47734 0.48389 0.49777 0.50497 Eigenvalues --- 0.51790 0.52099 0.52823 0.53158 0.54599 Eigenvalues --- 0.55337 0.56700 0.58329 0.59389 0.61508 Eigenvalues --- 0.64302 0.69050 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.50094213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99516166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00001 0.00001 -0.21481 D60 -2.55933 0.00000 0.00000 0.00001 0.00001 -2.55932 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D64 -0.20087 0.00000 0.00000 0.00001 0.00001 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00001 0.00001 0.50639 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00001 -0.00001 2.66661 D73 2.75176 0.00000 0.00000 -0.00002 -0.00002 2.75174 D74 -0.25906 -0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08223 0.00000 0.00000 0.00005 0.00005 -0.08218 D76 3.04459 0.00000 0.00000 0.00005 0.00005 3.04464 D77 1.24681 0.00000 0.00000 0.00004 0.00004 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D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.949206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678281 5.265742 7.283593 2 9 0 -1.111041 8.030039 3.892955 3 9 0 3.897573 9.709756 3.962243 4 8 0 3.114831 5.645526 4.846749 5 1 0 3.305212 5.419894 3.914562 6 7 0 5.271676 7.433079 0.934537 7 7 0 4.407482 6.016304 2.458036 8 7 0 4.979563 7.079151 3.073138 9 7 0 2.051311 7.512382 8.467064 10 7 0 -0.486915 9.388510 15.400501 11 6 0 4.606324 6.279146 1.178499 12 6 0 5.483542 7.910192 2.148455 13 6 0 4.950075 7.183748 4.521677 14 6 0 3.545563 6.938737 5.042094 15 6 0 2.435139 8.036271 4.933729 16 6 0 1.072694 7.564837 4.587392 17 6 0 0.123238 8.443657 4.216220 18 6 0 0.363715 9.863876 4.398488 19 6 0 1.651397 10.255469 4.347623 20 6 0 2.672422 9.404194 4.442860 21 6 0 3.087126 7.561443 6.294310 22 6 0 2.307814 6.889496 7.353875 23 6 0 1.028224 5.482466 8.855858 24 6 0 1.325836 6.727909 9.335112 25 6 0 0.937917 7.282062 10.646762 26 6 0 0.400833 6.470001 11.652962 27 6 0 0.030647 7.006977 12.875354 28 6 0 0.199778 8.375841 13.111691 29 6 0 0.742271 9.196094 12.116925 30 6 0 1.107101 8.648733 10.896894 31 6 0 -0.180029 8.936415 14.377729 32 1 0 4.258673 5.613560 0.402069 33 1 0 5.981563 8.834211 2.400680 34 1 0 0.846885 6.508625 4.652014 35 1 0 -0.458130 10.489160 4.741555 36 1 0 3.722853 8.338649 6.706014 37 1 0 0.461604 4.693769 9.328521 38 1 0 0.278779 5.404582 11.491273 39 1 0 -0.383133 6.371501 13.650006 40 1 0 0.873935 10.256051 12.302639 41 1 0 1.528107 9.277134 10.121256 42 1 0 5.324971 8.165695 4.797618 43 1 0 5.599292 6.415110 4.949466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188263 0.000000 3 F 5.975439 5.283224 0.000000 4 O 2.854140 4.945060 4.232375 0.000000 5 H 3.744468 5.129972 4.330829 0.977818 0.000000 6 N 7.610541 7.060289 4.029692 4.811729 4.098834 7 N 5.594451 6.047166 4.020477 2.741236 1.921502 8 N 5.649322 6.218661 2.980150 2.945879 2.502914 9 N 2.566544 5.584883 5.341399 4.209858 5.164887 10 N 9.357858 11.604249 12.254007 11.762830 12.730159 11 C 6.846356 6.566747 4.474443 4.010248 3.149165 12 C 6.916846 6.822475 3.007251 4.245031 3.750444 13 C 4.691648 6.152123 2.793106 2.416592 2.487035 14 C 3.363029 4.918884 2.994751 1.376983 1.906825 15 C 3.710866 3.695760 2.425499 2.487008 2.939584 16 C 3.594729 2.338237 3.601587 2.814489 3.168221 17 C 4.682529 1.341278 3.989124 4.144482 4.399898 18 C 5.585227 2.406954 3.564016 5.056091 5.351221 19 C 5.789475 3.576356 2.343422 4.862338 5.128882 20 C 5.117115 4.062671 1.351056 3.806106 4.068682 21 C 2.869454 4.859083 3.272706 2.401445 3.208893 22 C 1.742937 4.996736 4.688748 2.912802 3.870841 23 C 1.715099 5.974696 7.074645 4.522551 5.441048 24 C 2.543793 6.103358 6.661303 4.951510 5.917026 25 C 3.990563 7.097296 7.702990 6.407601 7.375248 26 C 4.708876 8.058362 9.048224 7.373607 8.331926 27 C 6.083946 9.112277 10.084724 8.707711 9.671474 28 C 6.769448 9.317882 9.958183 9.179402 10.147341 29 C 6.299594 8.510472 8.758916 8.431549 9.386539 30 C 4.982653 7.372795 7.549959 7.046594 8.000629 31 C 8.200850 10.564979 11.211924 10.607810 11.575435 32 H 7.357633 6.845399 5.439123 4.589617 3.644750 33 H 7.422603 7.292366 2.747376 4.936509 4.594807 34 H 3.026745 2.593134 4.475457 2.434428 2.787928 35 H 6.189532 2.682106 4.492989 6.019793 6.367427 36 H 3.735857 5.601345 3.072252 3.328583 4.060266 37 H 2.447282 6.568812 8.109435 5.294501 6.158273 38 H 4.436492 8.158373 9.397685 7.228481 8.158804 39 H 6.782578 9.923741 11.105005 9.500533 10.454106 40 H 7.123271 8.922895 8.888364 9.048140 9.982954 41 H 4.915908 6.878378 6.613242 6.597476 7.520602 42 H 5.280923 6.500697 2.262618 3.352370 3.521170 43 H 4.705690 6.982319 3.837336 2.602952 2.706341 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192436 6.625573 6.152787 0.000000 10 N 15.692329 14.241991 13.681352 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423183 12 C 1.321408 2.200126 1.341515 7.201616 14.609877 13 C 3.610147 2.432272 1.452610 4.906823 12.360043 14 C 4.482841 2.875960 2.439848 3.780513 11.382393 15 C 4.939971 3.754924 3.294232 3.592526 10.950812 16 C 5.567060 4.248873 4.218114 4.001537 11.076168 17 C 6.188467 5.228576 5.172273 4.759665 11.240693 18 C 6.480417 5.909418 5.551333 4.993078 11.045083 19 C 5.720267 5.397875 4.773886 4.965305 11.291152 20 C 4.790589 4.292757 3.550333 4.489873 11.404015 21 C 5.789292 4.341405 3.766945 2.407526 9.951616 22 C 7.091393 5.398177 5.049645 1.301142 8.877149 23 C 9.195602 7.255102 7.183476 2.306171 7.770790 24 C 9.307877 7.569485 7.258471 1.376669 6.866863 25 C 10.636333 8.983054 8.586958 2.458409 5.391225 26 C 11.812589 10.040207 9.744189 3.736386 4.832167 27 C 13.047339 11.342779 10.980911 4.875606 3.509407 28 C 13.224826 11.694980 11.193762 5.074081 2.595322 29 C 12.193011 10.809208 10.209122 4.227287 3.511381 30 C 10.866005 9.435917 8.869651 2.843748 4.834318 31 C 14.584256 13.101580 12.564418 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177881 33 H 2.148647 3.228253 2.129892 7.348138 14.530788 34 H 5.852608 4.211148 4.460647 4.124655 11.207263 35 H 7.527529 6.992502 6.631763 5.388685 10.715661 36 H 6.043910 4.889511 4.045175 2.564775 9.716917 37 H 10.054829 8.032598 8.076622 3.348709 7.733642 38 H 11.852784 9.950868 9.786038 4.090297 5.633829 39 H 13.956610 12.179342 11.879790 5.838751 3.489605 40 H 12.511716 11.286169 10.589266 4.860614 3.493035 41 H 10.090126 8.811853 8.149824 2.474761 5.651827 42 H 3.932297 3.306859 2.067297 4.960696 12.152960 43 H 4.154906 2.790463 2.084615 5.115239 12.454203 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480418 2.538600 0.000000 14 C 4.060498 3.615610 1.517734 0.000000 15 C 4.680094 4.131150 2.687282 1.565045 0.000000 16 C 5.075441 5.052055 3.896618 2.591108 1.482719 17 C 5.831888 5.770017 4.997903 3.828729 2.454724 18 C 6.420152 5.923863 5.313470 4.369763 2.813792 19 C 5.880993 5.002199 4.510769 3.882122 2.425409 20 C 4.915481 3.924121 3.181870 2.683270 1.472572 21 C 5.488513 4.801307 2.599127 1.471724 1.581686 22 C 6.617472 6.182512 3.884517 2.622742 2.681121 23 C 8.507605 8.410289 6.087725 4.796094 4.887170 24 C 8.803029 8.386438 6.042520 4.837524 4.723827 25 C 10.203483 9.658078 7.322824 6.191122 5.953928 26 C 11.288798 10.873993 8.488832 7.335708 7.193032 27 C 12.581056 12.067154 9.696182 8.585991 8.361247 28 C 12.892434 12.178979 9.888112 8.853132 8.484764 29 C 11.961967 11.113216 8.913077 7.937716 7.470562 30 C 10.597486 9.809886 7.586701 6.568780 6.139881 31 C 14.289504 13.516076 11.248625 10.248162 9.840656 32 H 1.080144 3.134436 4.462589 4.877956 5.452591 33 H 3.148550 1.079562 2.878650 4.062510 4.430594 34 H 5.123607 5.452594 4.160402 2.760439 2.221625 35 H 7.487876 6.977013 6.342143 5.359608 3.797974 36 H 5.964520 4.904584 2.758840 2.181700 2.211478 37 H 9.279816 9.333734 7.032220 5.737956 5.863562 38 H 11.218102 10.984347 8.576812 7.390360 7.387629 39 H 13.432859 13.002735 10.603266 9.479059 9.310618 40 H 12.389229 11.395568 9.305769 8.417700 7.852746 41 H 9.921504 9.004418 6.888208 5.944419 5.410442 42 H 4.144097 2.666175 1.086697 2.175198 2.895929 43 H 3.901879 3.177157 1.093293 2.121454 3.555316 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762586 2.373857 1.346869 0.000000 20 C 2.441978 2.733557 2.354444 1.332753 0.000000 21 C 2.640363 3.725773 4.038850 3.620591 2.644916 22 C 3.104035 4.127065 4.621772 4.560505 3.864021 23 C 4.749532 5.577983 6.285418 6.595005 6.128450 24 C 4.827564 5.531102 5.927076 6.117574 5.736718 25 C 6.067462 6.585201 6.785014 7.002097 6.782357 26 C 7.181389 7.699189 8.009193 8.322359 8.108957 27 C 8.371821 8.777996 8.951540 9.268319 9.156014 28 C 8.607171 8.896059 8.840874 9.080149 9.073044 29 C 7.711293 7.960559 7.756514 7.893722 7.915811 30 C 6.402018 6.755845 6.652705 6.765413 6.683975 31 C 9.965001 10.177968 10.036987 10.280907 10.346832 32 H 5.610248 6.297542 7.014788 6.626659 5.763080 33 H 5.521777 6.145624 6.050757 4.955895 3.930114 34 H 1.082012 2.111382 3.399330 3.844312 3.429381 35 H 3.304368 2.190444 1.088166 2.158680 3.326669 36 H 3.480041 4.378050 4.351414 3.677925 2.713053 37 H 5.576269 6.349155 7.144566 7.560255 7.137612 38 H 7.277402 7.885846 8.378551 8.743393 8.450240 39 H 9.256050 9.671947 9.916908 10.283912 10.163916 40 H 8.173565 8.320966 7.930305 7.992918 8.107795 41 H 5.810594 6.126808 5.869425 5.857233 5.793944 42 H 4.299661 5.241499 5.259010 4.250270 2.948855 43 H 4.684342 5.885560 6.293555 5.540437 4.214005 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277337 5.973778 4.413121 3.780041 2.421865 28 C 7.448269 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518873 4.950491 3.764434 2.421399 30 C 5.127034 4.133959 3.767930 2.485271 1.399636 31 C 8.826467 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332222 9.050942 9.467976 10.897939 33 H 5.015781 6.466257 8.799948 8.613864 9.790066 34 H 2.970562 3.095065 4.331073 4.712630 6.045122 35 H 4.852980 5.237580 6.648588 6.199219 6.863374 36 H 1.085218 2.126524 4.476677 3.905423 4.939812 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288663 4.841489 2.741012 2.737984 2.161618 39 H 8.219789 6.866643 5.076039 4.654666 3.404962 40 H 6.946880 6.154670 5.889925 4.632301 3.404502 41 H 4.474332 3.737266 4.031205 2.675347 2.145878 42 H 2.759195 4.155282 6.490845 6.216844 7.364749 43 H 3.071427 4.103663 6.084767 6.131407 7.412098 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243892 13.624953 12.745097 11.370403 33 H 11.060686 12.184867 12.180513 11.044752 9.796961 34 H 7.015250 8.278763 8.687427 7.934628 6.606535 35 H 8.041083 8.861331 8.657838 7.583473 6.612513 36 H 6.244995 7.312079 7.310687 6.236749 4.949928 37 H 2.926041 4.256369 5.285695 5.303291 4.303278 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609196 9.727400 9.769113 8.696845 7.431347 43 H 8.483151 9.704628 9.981039 9.093788 7.780794 31 32 33 34 35 31 C 0.000000 32 H 15.035376 0.000000 33 H 13.469423 4.163579 0.000000 34 H 10.076619 5.522995 6.069742 0.000000 35 H 9.764436 8.053003 7.048986 4.189957 0.000000 36 H 8.628153 6.888610 4.887049 3.979836 5.095529 37 H 6.626178 9.743988 9.777944 5.031090 7.448001 38 H 4.584319 11.783619 11.266010 6.951051 8.482609 39 H 2.673876 14.058047 13.157570 9.082709 9.814339 40 H 2.675496 13.214869 11.232021 8.519155 7.681063 41 H 4.599063 10.739663 8.923942 6.167764 5.861342 42 H 11.075990 5.193385 2.573585 4.777063 6.232647 43 H 11.342384 4.808177 3.534754 4.762624 7.302977 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585522 2.283894 0.000000 39 H 8.303483 4.712069 2.456255 0.000000 40 H 6.566199 6.320947 4.954723 4.299459 0.000000 41 H 4.166718 4.772115 4.293533 4.954555 2.478841 42 H 2.497733 7.499046 8.825691 10.684866 8.972549 43 H 3.210372 6.966705 8.492601 10.558916 9.547302 41 42 43 41 H 0.000000 42 H 6.632691 0.000000 43 H 7.177265 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241902 0.0642013 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2931383270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2590431006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000068 -0.000044 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2453 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2314 1473. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001132 -0.000000152 -0.000000012 2 9 -0.000000394 -0.000001869 -0.000000068 3 9 -0.000001134 0.000000840 0.000000003 4 8 0.000000945 0.000000494 0.000000035 5 1 0.000001096 0.000000414 0.000000027 6 7 -0.000000030 0.000001475 -0.000000124 7 7 0.000000893 0.000000972 0.000000042 8 7 0.000000207 0.000001338 -0.000000044 9 7 0.000000072 -0.000000111 -0.000000021 10 7 -0.000000783 -0.000001135 -0.000000101 11 6 0.000000576 0.000001058 0.000000127 12 6 -0.000000205 0.000001497 0.000000120 13 6 0.000000078 0.000001357 -0.000000040 14 6 0.000000346 0.000000927 0.000000052 15 6 -0.000000520 -0.000000072 -0.000000286 16 6 -0.000000023 -0.000000532 0.000000076 17 6 -0.000000158 -0.000001033 0.000000092 18 6 -0.000001343 -0.000001366 -0.000000124 19 6 -0.000001380 0.000000136 -0.000000160 20 6 -0.000000759 -0.000000129 0.000000110 21 6 -0.000000026 0.000000312 0.000000219 22 6 0.000000497 0.000000075 0.000000015 23 6 0.000001148 -0.000000417 0.000000020 24 6 0.000000497 -0.000000262 0.000000090 25 6 0.000000147 -0.000000446 0.000000055 26 6 0.000000779 -0.000000699 -0.000000101 27 6 0.000000338 -0.000000771 0.000000083 28 6 -0.000000300 -0.000000932 -0.000000120 29 6 -0.000000766 -0.000000586 0.000000026 30 6 -0.000000633 -0.000000638 -0.000000171 31 6 -0.000000743 -0.000000885 0.000000267 32 1 0.000000967 0.000000869 -0.000000024 33 1 -0.000000696 0.000001887 -0.000000078 34 1 0.000000556 -0.000000716 0.000000042 35 1 -0.000001498 -0.000001362 -0.000000079 36 1 -0.000000381 0.000000852 -0.000000065 37 1 0.000001421 -0.000000874 0.000000161 38 1 0.000001177 -0.000000921 0.000000036 39 1 0.000000670 -0.000001124 0.000000114 40 1 -0.000001316 -0.000000467 -0.000000042 41 1 -0.000000795 -0.000000212 -0.000000090 42 1 -0.000000322 0.000001578 -0.000000040 43 1 0.000000661 0.000001629 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 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 0.000000265 RMS 0.000000076 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 147 181 DE= 6.68D-11 DEPred=-5.95D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00285 0.00337 0.00649 0.01068 0.01340 Eigenvalues --- 0.01369 0.01556 0.01582 0.01755 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02408 Eigenvalues --- 0.02478 0.02535 0.02642 0.02678 0.03108 Eigenvalues --- 0.03629 0.04134 0.04818 0.05517 0.05618 Eigenvalues --- 0.05881 0.06266 0.06740 0.06917 0.07406 Eigenvalues --- 0.08227 0.08743 0.09310 0.10594 0.12335 Eigenvalues --- 0.13170 0.15378 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16053 0.16097 0.16253 Eigenvalues --- 0.16859 0.17608 0.19518 0.21111 0.21305 Eigenvalues --- 0.22017 0.22614 0.22919 0.23601 0.23898 Eigenvalues --- 0.24015 0.24740 0.24801 0.24980 0.25029 Eigenvalues --- 0.25702 0.25846 0.25980 0.27235 0.28040 Eigenvalues --- 0.29560 0.30232 0.31076 0.32043 0.33161 Eigenvalues --- 0.33438 0.33893 0.34421 0.34976 0.35032 Eigenvalues --- 0.35211 0.35333 0.35398 0.35420 0.35457 Eigenvalues --- 0.35507 0.35617 0.35667 0.35883 0.36029 Eigenvalues --- 0.36082 0.36664 0.37954 0.41045 0.42496 Eigenvalues --- 0.42595 0.44084 0.44750 0.45898 0.46634 Eigenvalues --- 0.47449 0.47735 0.48390 0.49781 0.50490 Eigenvalues --- 0.51833 0.52119 0.52828 0.53182 0.54598 Eigenvalues --- 0.55391 0.56711 0.58333 0.59475 0.61522 Eigenvalues --- 0.64304 0.69053 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.03843697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54185 0.45815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 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0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.407888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678240 5.265758 7.283582 2 9 0 -1.111029 8.030024 3.892884 3 9 0 3.897580 9.709763 3.962271 4 8 0 3.114827 5.645529 4.846756 5 1 0 3.305218 5.419892 3.914571 6 7 0 5.271679 7.433084 0.934552 7 7 0 4.407497 6.016299 2.458050 8 7 0 4.979567 7.079152 3.073153 9 7 0 2.051301 7.512385 8.467067 10 7 0 -0.486864 9.388492 15.400532 11 6 0 4.606338 6.279143 1.178513 12 6 0 5.483538 7.910198 2.148470 13 6 0 4.950072 7.183750 4.521691 14 6 0 3.545557 6.938740 5.042100 15 6 0 2.435132 8.036273 4.933721 16 6 0 1.072694 7.564834 4.587366 17 6 0 0.123243 8.443649 4.216170 18 6 0 0.363712 9.863869 4.398433 19 6 0 1.651393 10.255468 4.347592 20 6 0 2.672418 9.404196 4.442855 21 6 0 3.087108 7.561449 6.294310 22 6 0 2.307793 6.889504 7.353873 23 6 0 1.028190 5.482480 8.855851 24 6 0 1.325819 6.727916 9.335112 25 6 0 0.937913 7.282064 10.646768 26 6 0 0.400841 6.469999 11.652971 27 6 0 0.030669 7.006970 12.875369 28 6 0 0.199802 8.375832 13.111710 29 6 0 0.742283 9.196090 12.116940 30 6 0 1.107099 8.648734 10.896903 31 6 0 -0.179990 8.936402 14.377754 32 1 0 4.258695 5.613554 0.402082 33 1 0 5.981549 8.834223 2.400696 34 1 0 0.846886 6.508621 4.651990 35 1 0 -0.458143 10.489152 4.741478 36 1 0 3.722830 8.338659 6.706015 37 1 0 0.461560 4.693788 9.328511 38 1 0 0.278787 5.404580 11.491278 39 1 0 -0.383102 6.371491 13.650023 40 1 0 0.873949 10.256046 12.302657 41 1 0 1.528096 9.277138 10.121262 42 1 0 5.324968 8.165696 4.797634 43 1 0 5.599286 6.415111 4.949483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975430 5.283229 0.000000 4 O 2.854143 4.945052 4.232377 0.000000 5 H 3.744469 5.129960 4.330838 0.977819 0.000000 6 N 7.610537 7.060242 4.029701 4.811725 4.098831 7 N 5.594454 6.047145 4.020493 2.741238 1.921504 8 N 5.649325 6.218639 2.980157 2.945878 2.502913 9 N 2.566544 5.584928 5.341386 4.209857 5.164887 10 N 9.357857 11.604352 12.253995 11.762829 12.730160 11 C 6.846355 6.566710 4.474460 4.010246 3.149164 12 C 6.916844 6.822437 3.007252 4.245028 3.750442 13 C 4.691654 6.152115 2.793104 2.416592 2.487033 14 C 3.363032 4.918881 2.994749 1.376983 1.906826 15 C 3.710860 3.695759 2.425498 2.487007 2.939586 16 C 3.594721 2.338237 3.601590 2.814485 3.168216 17 C 4.682523 1.341278 3.989127 4.144477 4.399890 18 C 5.585221 2.406954 3.564017 5.056088 5.351216 19 C 5.789470 3.576358 2.343421 4.862339 5.128883 20 C 5.117108 4.062670 1.351057 3.806106 4.068685 21 C 2.869454 4.859090 3.272694 2.401444 3.208893 22 C 1.742937 4.996756 4.688736 2.912802 3.870841 23 C 1.715099 5.974719 7.074634 4.522553 5.441050 24 C 2.543793 6.103405 6.661290 4.951510 5.917027 25 C 3.990563 7.097362 7.702977 6.407600 7.375248 26 C 4.708875 8.058435 9.048211 7.373604 8.331924 27 C 6.083945 9.112362 10.084712 8.707708 9.671473 28 C 6.769447 9.317972 9.958171 9.179400 10.147342 29 C 6.299594 8.510556 8.758903 8.431550 9.386542 30 C 4.982652 7.372867 7.549947 7.046595 8.000632 31 C 8.200849 10.565077 11.211912 10.607808 11.575436 32 H 7.357632 6.845360 5.439143 4.589616 3.644750 33 H 7.422600 7.292327 2.747365 4.936504 4.594804 34 H 3.026736 2.593133 4.475461 2.434423 2.787922 35 H 6.189530 2.682104 4.492988 6.019791 6.367422 36 H 3.735860 5.601353 3.072230 3.328583 4.060266 37 H 2.447283 6.568831 8.109425 5.294503 6.158276 38 H 4.436491 8.158440 9.397671 7.228476 8.158800 39 H 6.782577 9.923828 11.104992 9.500529 10.454103 40 H 7.123271 8.922981 8.888353 9.048142 9.982958 41 H 4.915907 6.878442 6.613229 6.597478 7.520607 42 H 5.280929 6.500695 2.262611 3.352370 3.521169 43 H 4.705702 6.982311 3.837333 2.602950 2.706336 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625573 6.152783 0.000000 10 N 15.692323 14.241991 13.681345 7.618071 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423183 12 C 1.321408 2.200126 1.341515 7.201609 14.609866 13 C 3.610147 2.432271 1.452609 4.906818 12.360030 14 C 4.482836 2.875962 2.439847 3.780511 11.382391 15 C 4.939958 3.754926 3.294229 3.592536 10.950830 16 C 5.567035 4.248866 4.218103 4.001562 11.076213 17 C 6.188429 5.228561 5.172256 4.759704 11.240770 18 C 6.480380 5.909406 5.551319 4.993117 11.045164 19 C 5.720241 5.397873 4.773879 4.965330 11.291203 20 C 4.790577 4.292761 3.550331 4.489879 11.404034 21 C 5.789286 4.341406 3.766944 2.407525 9.951615 22 C 7.091387 5.398178 5.049644 1.301142 8.877149 23 C 9.195598 7.255105 7.183477 2.306171 7.770790 24 C 9.307871 7.569486 7.258469 1.376669 6.866863 25 C 10.636327 8.983055 8.586954 2.458409 5.391225 26 C 11.812581 10.040205 9.744182 3.736385 4.832167 27 C 13.047331 11.342777 10.980903 4.875605 3.509407 28 C 13.224820 11.694981 11.193755 5.074081 2.595322 29 C 12.193006 10.809210 10.209118 4.227288 3.511381 30 C 10.866000 9.435920 8.869649 2.843750 4.834318 31 C 14.584250 13.101580 12.564411 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177886 33 H 2.148647 3.228253 2.129892 7.348127 14.530772 34 H 5.852586 4.211141 4.460637 4.124677 11.207305 35 H 7.527489 6.992490 6.631750 5.388735 10.715769 36 H 6.043905 4.889513 4.045174 2.564769 9.716908 37 H 10.054826 8.032602 8.076624 3.348709 7.733641 38 H 11.852774 9.950863 9.786029 4.090294 5.633830 39 H 13.956602 12.179338 11.879781 5.838750 3.489605 40 H 12.511713 11.286174 10.589264 4.860616 3.493034 41 H 10.090123 8.811858 8.149824 2.474764 5.651827 42 H 3.932297 3.306859 2.067297 4.960690 12.152944 43 H 4.154908 2.790457 2.084615 5.115233 12.454182 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615604 1.517734 0.000000 15 C 4.680089 4.131138 2.687283 1.565046 0.000000 16 C 5.075423 5.052033 3.896614 2.591107 1.482718 17 C 5.831860 5.769984 4.997897 3.828727 2.454723 18 C 6.420126 5.923832 5.313468 4.369764 2.813792 19 C 5.880979 5.002176 4.510770 3.882124 2.425412 20 C 4.915478 3.924108 3.181871 2.683271 1.472572 21 C 5.488510 4.801301 2.599129 1.471724 1.581686 22 C 6.617470 6.182506 3.884517 2.622742 2.681124 23 C 8.507604 8.410285 6.087727 4.796095 4.887171 24 C 8.803028 8.386431 6.042517 4.837523 4.723834 25 C 10.203481 9.658070 7.322817 6.191121 5.953939 26 C 11.288795 10.873983 8.488822 7.335705 7.193043 27 C 12.581053 12.067143 9.696170 8.585988 8.361260 28 C 12.892433 12.178969 9.888101 8.853130 8.484780 29 C 11.961968 11.113208 8.913070 7.937716 7.470578 30 C 10.597487 9.809879 7.586696 6.568780 6.139895 31 C 14.289504 13.516066 11.248614 10.248160 9.840673 32 H 1.080144 3.134436 4.462589 4.877956 5.452587 33 H 3.148550 1.079562 2.878650 4.062503 4.430578 34 H 5.123591 5.452574 4.160398 2.760437 2.221624 35 H 7.487848 6.976981 6.342144 5.359611 3.797975 36 H 5.964517 4.904578 2.758842 2.181699 2.211477 37 H 9.279816 9.333731 7.032223 5.737958 5.863562 38 H 11.218096 10.984335 8.576800 7.390354 7.387637 39 H 13.432855 13.002723 10.603252 9.479055 9.310632 40 H 12.389232 11.395562 9.305763 8.417702 7.852764 41 H 9.921507 9.004413 6.888207 5.944421 5.410457 42 H 4.144098 2.666176 1.086697 2.175198 2.895932 43 H 3.901877 3.177162 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332754 0.000000 21 C 2.640366 3.725780 4.038858 3.620598 2.644914 22 C 3.104045 4.127082 4.621788 4.560515 3.864020 23 C 4.749541 5.578000 6.285434 6.595013 6.128448 24 C 4.827586 5.531138 5.927112 6.117595 5.736722 25 C 6.067493 6.585253 6.785066 7.002128 6.782366 26 C 7.181422 7.699244 8.009248 8.322392 8.108967 27 C 8.371858 8.778060 8.951605 9.268358 9.156027 28 C 8.607211 8.896127 8.840945 9.080193 9.073059 29 C 7.711332 7.960624 7.756584 7.893765 7.915827 30 C 6.402053 6.755903 6.652766 6.765451 6.683987 31 C 9.965044 10.178042 10.037065 10.280956 10.346849 32 H 5.610232 6.297513 7.014763 6.626646 5.763080 33 H 5.521752 6.145588 6.050721 4.955865 3.930093 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378057 4.351423 3.677930 2.713048 37 H 5.576275 6.349169 7.144577 7.560261 7.137610 38 H 7.277430 7.885894 8.378600 8.743421 8.450247 39 H 9.256088 9.672011 9.916973 10.283952 10.163929 40 H 8.173606 8.321034 7.930379 7.992965 8.107813 41 H 5.810627 6.126861 5.869482 5.857269 5.793956 42 H 4.299661 5.241498 5.259013 4.250275 2.948859 43 H 4.684339 5.885556 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092827 4.721726 3.031937 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826466 7.727469 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050942 9.467977 10.897940 33 H 5.015773 6.466249 8.799942 8.613854 9.790054 34 H 2.970564 3.095075 4.331083 4.712653 6.045151 35 H 4.852993 5.237603 6.648610 6.199266 6.863442 36 H 1.085218 2.126523 4.476677 3.905419 4.939806 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288659 4.841486 2.741013 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946882 6.154672 5.889923 4.632301 3.404502 41 H 4.474335 3.737268 4.031203 2.675347 2.145878 42 H 2.759197 4.155282 6.490845 6.216840 7.364741 43 H 3.071431 4.103665 6.084770 6.131403 7.412088 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624956 12.745102 11.370407 33 H 11.060671 12.184852 12.180499 11.044739 9.796949 34 H 7.015282 8.278799 8.687465 7.934665 6.606567 35 H 8.041156 8.861417 8.657932 7.583566 6.612593 36 H 6.244987 7.312070 7.310679 6.236742 4.949923 37 H 2.926043 4.256369 5.285694 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727386 9.769101 8.696835 7.431341 43 H 8.483135 9.704610 9.981022 9.093776 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469408 4.163579 0.000000 34 H 10.076660 5.522980 6.069721 0.000000 35 H 9.764539 8.052973 7.048950 4.189957 0.000000 36 H 8.628145 6.888608 4.887042 3.979838 5.095544 37 H 6.626177 9.743989 9.777940 5.031097 7.448018 38 H 4.584320 11.783616 11.265995 6.951079 8.482674 39 H 2.673876 14.058047 13.157553 9.082746 9.814426 40 H 2.675496 13.214875 11.232008 8.519192 7.681162 41 H 4.599063 10.739669 8.923932 6.167793 5.861417 42 H 11.075976 5.193385 2.573585 4.777062 6.232654 43 H 11.342365 4.808174 3.534762 4.762620 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585514 2.283899 0.000000 39 H 8.303474 4.712071 2.456256 0.000000 40 H 6.566194 6.320944 4.954723 4.299458 0.000000 41 H 4.166715 4.772112 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825677 10.684850 8.972542 43 H 3.210378 6.966711 8.492583 10.558895 9.547291 41 42 43 41 H 0.000000 42 H 6.632688 0.000000 43 H 7.177262 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241892 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2924988870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2584036710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000029 0.000019 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2820 1256. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001221 -0.000000287 0.000000075 2 9 -0.000000281 -0.000001789 0.000000024 3 9 -0.000001120 0.000000791 -0.000000106 4 8 0.000000959 0.000000416 0.000000066 5 1 0.000001083 0.000000494 0.000000034 6 7 0.000000028 0.000001398 -0.000000025 7 7 0.000000733 0.000001009 0.000000026 8 7 0.000000245 0.000001319 -0.000000018 9 7 -0.000000046 -0.000000015 -0.000000001 10 7 -0.000000895 -0.000001070 0.000000008 11 6 0.000000619 0.000001126 0.000000023 12 6 -0.000000193 0.000001548 -0.000000047 13 6 0.000000158 0.000001351 0.000000018 14 6 0.000000337 0.000000734 -0.000000001 15 6 -0.000000223 -0.000000004 -0.000000050 16 6 -0.000000086 -0.000000600 -0.000000036 17 6 -0.000000400 -0.000001118 0.000000023 18 6 -0.000001091 -0.000000973 -0.000000041 19 6 -0.000001494 -0.000000382 -0.000000062 20 6 -0.000000954 0.000000267 -0.000000076 21 6 0.000000011 0.000000452 0.000000016 22 6 0.000000389 0.000000101 0.000000067 23 6 0.000001134 -0.000000504 0.000000086 24 6 0.000000505 -0.000000323 -0.000000007 25 6 0.000000200 -0.000000501 0.000000016 26 6 0.000000621 -0.000000761 0.000000071 27 6 0.000000351 -0.000000726 0.000000077 28 6 -0.000000385 -0.000000791 0.000000078 29 6 -0.000000848 -0.000000667 0.000000105 30 6 -0.000000512 -0.000000431 -0.000000017 31 6 -0.000000522 -0.000001119 -0.000000283 32 1 0.000000949 0.000000888 0.000000034 33 1 -0.000000664 0.000001830 -0.000000070 34 1 0.000000541 -0.000000777 0.000000042 35 1 -0.000001501 -0.000001419 -0.000000030 36 1 -0.000000382 0.000000807 -0.000000039 37 1 0.000001505 -0.000000819 0.000000112 38 1 0.000001165 -0.000000854 0.000000066 39 1 0.000000677 -0.000001105 0.000000027 40 1 -0.000001318 -0.000000523 -0.000000087 41 1 -0.000000812 -0.000000236 -0.000000051 42 1 -0.000000311 0.000001571 -0.000000045 43 1 0.000000606 0.000001690 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000042 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 147 182 DE= -3.96D-11 DEPred=-3.41D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00183 0.00339 0.00646 0.01067 0.01344 Eigenvalues --- 0.01364 0.01552 0.01582 0.01758 0.01830 Eigenvalues --- 0.01906 0.01958 0.02049 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02412 Eigenvalues --- 0.02474 0.02535 0.02641 0.02675 0.03076 Eigenvalues --- 0.03624 0.04089 0.04837 0.05530 0.05618 Eigenvalues --- 0.05881 0.06266 0.06730 0.06916 0.07405 Eigenvalues --- 0.08226 0.08773 0.09318 0.10588 0.12342 Eigenvalues --- 0.13179 0.15388 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16055 0.16100 0.16256 Eigenvalues --- 0.16865 0.17610 0.19518 0.21106 0.21360 Eigenvalues --- 0.22017 0.22613 0.22918 0.23614 0.23899 Eigenvalues --- 0.24009 0.24747 0.24801 0.24985 0.25031 Eigenvalues --- 0.25698 0.25908 0.25980 0.27236 0.28036 Eigenvalues --- 0.29602 0.30233 0.31078 0.32140 0.33161 Eigenvalues --- 0.33432 0.33892 0.34432 0.34975 0.35032 Eigenvalues --- 0.35211 0.35333 0.35398 0.35421 0.35457 Eigenvalues --- 0.35510 0.35618 0.35667 0.35892 0.36027 Eigenvalues --- 0.36080 0.36664 0.38067 0.41046 0.42500 Eigenvalues --- 0.42596 0.44030 0.44772 0.45897 0.46634 Eigenvalues --- 0.47500 0.47740 0.48387 0.49813 0.50487 Eigenvalues --- 0.51925 0.52250 0.52828 0.53298 0.54599 Eigenvalues --- 0.55726 0.56732 0.58339 0.59813 0.61575 Eigenvalues --- 0.64317 0.69083 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.16168674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66173 0.33827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 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-0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000010 0.000004 NO Predicted change in Energy=-7.450814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678256 5.265751 7.283586 2 9 0 -1.111032 8.030028 3.892908 3 9 0 3.897579 9.709761 3.962264 4 8 0 3.114829 5.645528 4.846754 5 1 0 3.305216 5.419893 3.914568 6 7 0 5.271675 7.433084 0.934547 7 7 0 4.407491 6.016302 2.458044 8 7 0 4.979565 7.079152 3.073147 9 7 0 2.051305 7.512384 8.467066 10 7 0 -0.486884 9.388500 15.400520 11 6 0 4.606331 6.279146 1.178508 12 6 0 5.483538 7.910197 2.148465 13 6 0 4.950074 7.183748 4.521686 14 6 0 3.545560 6.938738 5.042099 15 6 0 2.435135 8.036272 4.933724 16 6 0 1.072695 7.564835 4.587376 17 6 0 0.123242 8.443652 4.216188 18 6 0 0.363713 9.863871 4.398453 19 6 0 1.651395 10.255468 4.347604 20 6 0 2.672420 9.404195 4.442858 21 6 0 3.087115 7.561446 6.294310 22 6 0 2.307802 6.889500 7.353874 23 6 0 1.028203 5.482475 8.855854 24 6 0 1.325826 6.727914 9.335112 25 6 0 0.937915 7.282063 10.646766 26 6 0 0.400838 6.470000 11.652968 27 6 0 0.030660 7.006973 12.875363 28 6 0 0.199792 8.375836 13.111703 29 6 0 0.742279 9.196092 12.116934 30 6 0 1.107100 8.648734 10.896900 31 6 0 -0.180005 8.936407 14.377744 32 1 0 4.258684 5.613558 0.402076 33 1 0 5.981553 8.834219 2.400690 34 1 0 0.846887 6.508622 4.651999 35 1 0 -0.458138 10.489154 4.741505 36 1 0 3.722839 8.338655 6.706015 37 1 0 0.461577 4.693781 9.328515 38 1 0 0.278784 5.404581 11.491276 39 1 0 -0.383115 6.371495 13.650017 40 1 0 0.873944 10.256048 12.302650 41 1 0 1.528101 9.277136 10.121260 42 1 0 5.324970 8.165695 4.797629 43 1 0 5.599289 6.415109 4.949476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188261 0.000000 3 F 5.975433 5.283227 0.000000 4 O 2.854142 4.945054 4.232376 0.000000 5 H 3.744469 5.129963 4.330836 0.977819 0.000000 6 N 7.610539 7.060254 4.029699 4.811726 4.098832 7 N 5.594453 6.047150 4.020489 2.741237 1.921503 8 N 5.649324 6.218645 2.980155 2.945879 2.502913 9 N 2.566544 5.584913 5.341389 4.209857 5.164887 10 N 9.357857 11.604315 12.253996 11.762829 12.730159 11 C 6.846355 6.566719 4.474455 4.010247 3.149165 12 C 6.916844 6.822447 3.007252 4.245029 3.750443 13 C 4.691652 6.152117 2.793105 2.416592 2.487034 14 C 3.363031 4.918882 2.994750 1.376983 1.906825 15 C 3.710863 3.695759 2.425498 2.487007 2.939585 16 C 3.594724 2.338237 3.601589 2.814485 3.168217 17 C 4.682526 1.341278 3.989126 4.144478 4.399892 18 C 5.585224 2.406954 3.564017 5.056088 5.351217 19 C 5.789472 3.576358 2.343422 4.862339 5.128882 20 C 5.117110 4.062670 1.351057 3.806106 4.068684 21 C 2.869454 4.859088 3.272697 2.401444 3.208893 22 C 1.742937 4.996750 4.688739 2.912802 3.870841 23 C 1.715099 5.974712 7.074637 4.522552 5.441049 24 C 2.543793 6.103389 6.661293 4.951510 5.917027 25 C 3.990563 7.097339 7.702979 6.407601 7.375248 26 C 4.708875 8.058409 9.048213 7.373605 8.331925 27 C 6.083945 9.112332 10.084714 8.707709 9.671473 28 C 6.769447 9.317940 9.958173 9.179401 10.147342 29 C 6.299594 8.510527 8.758905 8.431550 9.386541 30 C 4.982653 7.372842 7.549949 7.046595 8.000631 31 C 8.200849 10.565042 11.211913 10.607809 11.575436 32 H 7.357632 6.845369 5.439137 4.589617 3.644750 33 H 7.422601 7.292338 2.747369 4.936506 4.594805 34 H 3.026740 2.593133 4.475460 2.434424 2.787923 35 H 6.189531 2.682105 4.492988 6.019791 6.367423 36 H 3.735859 5.601350 3.072236 3.328583 4.060266 37 H 2.447283 6.568825 8.109427 5.294502 6.158275 38 H 4.436491 8.158416 9.397674 7.228478 8.158801 39 H 6.782577 9.923797 11.104994 9.500530 10.454104 40 H 7.123271 8.922951 8.888354 9.048141 9.982956 41 H 4.915908 6.878420 6.613231 6.597477 7.520605 42 H 5.280926 6.500696 2.262613 3.352370 3.521169 43 H 4.705698 6.982313 3.837334 2.602950 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192431 6.625573 6.152784 0.000000 10 N 15.692324 14.241991 13.681347 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423182 12 C 1.321408 2.200126 1.341515 7.201611 14.609869 13 C 3.610147 2.432272 1.452609 4.906820 12.360035 14 C 4.482838 2.875961 2.439847 3.780512 11.382391 15 C 4.939961 3.754925 3.294230 3.592532 10.950823 16 C 5.567042 4.248867 4.218105 4.001553 11.076196 17 C 6.188439 5.228564 5.172260 4.759690 11.240741 18 C 6.480390 5.909409 5.551322 4.993103 11.045134 19 C 5.720248 5.397873 4.773881 4.965321 11.291183 20 C 4.790580 4.292759 3.550331 4.489876 11.404026 21 C 5.789287 4.341406 3.766944 2.407525 9.951615 22 C 7.091389 5.398178 5.049644 1.301142 8.877149 23 C 9.195599 7.255104 7.183477 2.306171 7.770789 24 C 9.307872 7.569486 7.258470 1.376669 6.866863 25 C 10.636328 8.983055 8.586956 2.458409 5.391225 26 C 11.812584 10.040206 9.744184 3.736385 4.832167 27 C 13.047333 11.342778 10.980906 4.875605 3.509407 28 C 13.224821 11.694980 11.193758 5.074081 2.595322 29 C 12.193007 10.809209 10.209119 4.227288 3.511381 30 C 10.866001 9.435919 8.869649 2.843749 4.834318 31 C 14.584251 13.101580 12.564413 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177883 33 H 2.148647 3.228253 2.129892 7.348130 14.530777 34 H 5.852591 4.211142 4.460639 4.124670 11.207290 35 H 7.527500 6.992492 6.631753 5.388717 10.715730 36 H 6.043906 4.889512 4.045174 2.564771 9.716911 37 H 10.054827 8.032601 8.076623 3.348709 7.733641 38 H 11.852777 9.950865 9.786032 4.090295 5.633830 39 H 13.956604 12.179340 11.879784 5.838750 3.489605 40 H 12.511712 11.286172 10.589264 4.860615 3.493034 41 H 10.090123 8.811856 8.149824 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960692 12.152950 43 H 4.154908 2.790459 2.084615 5.115236 12.454191 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615606 1.517734 0.000000 15 C 4.680089 4.131141 2.687283 1.565046 0.000000 16 C 5.075427 5.052039 3.896615 2.591107 1.482719 17 C 5.831867 5.769993 4.997898 3.828727 2.454723 18 C 6.420132 5.923841 5.313468 4.369763 2.813792 19 C 5.880983 5.002182 4.510770 3.882124 2.425411 20 C 4.915478 3.924112 3.181871 2.683271 1.472572 21 C 5.488510 4.801302 2.599128 1.471724 1.581686 22 C 6.617471 6.182508 3.884517 2.622742 2.681123 23 C 8.507604 8.410286 6.087727 4.796094 4.887171 24 C 8.803028 8.386433 6.042518 4.837523 4.723831 25 C 10.203481 9.658072 7.322820 6.191121 5.953935 26 C 11.288796 10.873986 8.488826 7.335706 7.193038 27 C 12.581054 12.067147 9.696175 8.585989 8.361255 28 C 12.892433 12.178972 9.888106 8.853131 8.484774 29 C 11.961967 11.113210 8.913073 7.937716 7.470572 30 C 10.597486 9.809881 7.586698 6.568780 6.139890 31 C 14.289503 13.516069 11.248618 10.248161 9.840666 32 H 1.080144 3.134436 4.462589 4.877956 5.452587 33 H 3.148550 1.079562 2.878650 4.062505 4.430583 34 H 5.123594 5.452579 4.160399 2.760437 2.221624 35 H 7.487855 6.976990 6.342143 5.359609 3.797975 36 H 5.964518 4.904580 2.758842 2.181699 2.211477 37 H 9.279816 9.333732 7.032222 5.737957 5.863562 38 H 11.218098 10.984339 8.576805 7.390356 7.387634 39 H 13.432856 13.002727 10.603258 9.479056 9.310626 40 H 12.389230 11.395563 9.305765 8.417701 7.852757 41 H 9.921505 9.004414 6.888207 5.944420 5.410451 42 H 4.144098 2.666176 1.086697 2.175198 2.895931 43 H 3.901878 3.177160 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332753 0.000000 21 C 2.640365 3.725778 4.038855 3.620596 2.644914 22 C 3.104042 4.127076 4.621783 4.560512 3.864020 23 C 4.749538 5.577995 6.285428 6.595010 6.128448 24 C 4.827579 5.531125 5.927099 6.117587 5.736719 25 C 6.067482 6.585234 6.785047 7.002116 6.782361 26 C 7.181410 7.699224 8.009228 8.322380 8.108962 27 C 8.371845 8.778037 8.951581 9.268343 9.156021 28 C 8.607196 8.896102 8.840919 9.080176 9.073052 29 C 7.711318 7.960601 7.756558 7.893748 7.915820 30 C 6.402040 6.755882 6.652744 6.765436 6.683981 31 C 9.965028 10.178015 10.037036 10.280937 10.346841 32 H 5.610235 6.297520 7.014768 6.626649 5.763079 33 H 5.521759 6.145598 6.050732 4.955874 3.930099 34 H 1.082012 2.111382 3.399329 3.844314 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378055 4.351420 3.677928 2.713049 37 H 5.576273 6.349164 7.144573 7.560259 7.137610 38 H 7.277420 7.885877 8.378582 8.743410 8.450243 39 H 9.256074 9.671988 9.916949 10.283937 10.163923 40 H 8.173591 8.321010 7.930352 7.992947 8.107805 41 H 5.810615 6.126843 5.869462 5.857255 5.793950 42 H 4.299661 5.241498 5.259012 4.250274 2.948858 43 H 4.684340 5.885557 6.293555 5.540439 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540479 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508899 1.400122 27 C 7.277336 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133959 3.767929 2.485271 1.399635 31 C 8.826466 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050942 9.467976 10.897939 33 H 5.015775 6.466252 8.799944 8.613857 9.790058 34 H 2.970564 3.095072 4.331080 4.712645 6.045141 35 H 4.852989 5.237595 6.648603 6.199249 6.863418 36 H 1.085218 2.126523 4.476677 3.905421 4.939808 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288660 4.841487 2.741012 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474334 3.737267 4.031204 2.675347 2.145878 42 H 2.759197 4.155282 6.490845 6.216842 7.364744 43 H 3.071430 4.103665 6.084770 6.131406 7.412093 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243892 13.624954 12.745099 11.370404 33 H 11.060676 12.184857 12.180503 11.044743 9.796953 34 H 7.015271 8.278786 8.687451 7.934652 6.606556 35 H 8.041129 8.861386 8.657898 7.583533 6.612564 36 H 6.244990 7.312073 7.310682 6.236745 4.949925 37 H 2.926042 4.256369 5.285694 5.303289 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609189 9.727392 9.769106 8.696839 7.431343 43 H 8.483142 9.704618 9.981030 9.093782 7.780790 31 32 33 34 35 31 C 0.000000 32 H 15.035378 0.000000 33 H 13.469413 4.163579 0.000000 34 H 10.076645 5.522982 6.069727 0.000000 35 H 9.764501 8.052980 7.048961 4.189957 0.000000 36 H 8.628148 6.888608 4.887044 3.979837 5.095539 37 H 6.626177 9.743989 9.777941 5.031095 7.448012 38 H 4.584319 11.783617 11.266000 6.951070 8.482650 39 H 2.673876 14.058047 13.157559 9.082733 9.814393 40 H 2.675495 13.214872 11.232012 8.519179 7.681126 41 H 4.599063 10.739666 8.923935 6.167783 5.861390 42 H 11.075982 5.193385 2.573585 4.777062 6.232652 43 H 11.342373 4.808175 3.534760 4.762621 7.302980 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585517 2.283897 0.000000 39 H 8.303477 4.712070 2.456256 0.000000 40 H 6.566196 6.320945 4.954723 4.299458 0.000000 41 H 4.166716 4.772113 4.293533 4.954555 2.478841 42 H 2.497734 7.499048 8.825682 10.684856 8.972545 43 H 3.210377 6.966710 8.492590 10.558905 9.547296 41 42 43 41 H 0.000000 42 H 6.632689 0.000000 43 H 7.177264 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241896 0.0642012 0.0618379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2928224559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2587272332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 1351. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001175 -0.000000153 0.000000032 2 9 -0.000000375 -0.000001819 -0.000000048 3 9 -0.000001114 0.000000854 -0.000000026 4 8 0.000000974 0.000000441 0.000000052 5 1 0.000001094 0.000000472 0.000000044 6 7 0.000000001 0.000001452 -0.000000066 7 7 0.000000847 0.000001001 0.000000039 8 7 0.000000220 0.000001340 -0.000000033 9 7 0.000000103 -0.000000068 -0.000000017 10 7 -0.000000802 -0.000001132 -0.000000064 11 6 0.000000613 0.000001061 0.000000054 12 6 -0.000000239 0.000001546 0.000000037 13 6 0.000000175 0.000001349 -0.000000024 14 6 0.000000336 0.000000795 0.000000008 15 6 -0.000000474 -0.000000034 -0.000000122 16 6 0.000000015 -0.000000581 0.000000061 17 6 -0.000000218 -0.000001166 0.000000061 18 6 -0.000001360 -0.000001161 -0.000000097 19 6 -0.000001357 -0.000000042 -0.000000134 20 6 -0.000000807 -0.000000060 0.000000041 21 6 -0.000000036 0.000000405 0.000000092 22 6 0.000000408 0.000000070 -0.000000011 23 6 0.000001096 -0.000000511 0.000000051 24 6 0.000000463 -0.000000314 0.000000085 25 6 0.000000175 -0.000000504 0.000000035 26 6 0.000000655 -0.000000740 -0.000000011 27 6 0.000000364 -0.000000949 0.000000031 28 6 -0.000000319 -0.000000860 -0.000000069 29 6 -0.000000755 -0.000000547 -0.000000071 30 6 -0.000000542 -0.000000495 -0.000000066 31 6 -0.000000706 -0.000000899 0.000000171 32 1 0.000000972 0.000000874 0.000000018 33 1 -0.000000696 0.000001846 -0.000000080 34 1 0.000000552 -0.000000672 0.000000047 35 1 -0.000001507 -0.000001375 -0.000000089 36 1 -0.000000381 0.000000819 -0.000000052 37 1 0.000001479 -0.000000822 0.000000115 38 1 0.000001167 -0.000000851 0.000000080 39 1 0.000000686 -0.000001120 0.000000093 40 1 -0.000001322 -0.000000479 -0.000000055 41 1 -0.000000842 -0.000000216 -0.000000063 42 1 -0.000000319 0.000001556 -0.000000044 43 1 0.000000604 0.000001690 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000054 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 147 183 DE= 4.46D-11 DEPred=-7.45D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00295 0.00336 0.00649 0.01068 0.01339 Eigenvalues --- 0.01368 0.01558 0.01583 0.01756 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02410 Eigenvalues --- 0.02478 0.02535 0.02641 0.02679 0.03115 Eigenvalues --- 0.03630 0.04141 0.04815 0.05519 0.05618 Eigenvalues --- 0.05881 0.06266 0.06740 0.06918 0.07406 Eigenvalues --- 0.08227 0.08751 0.09312 0.10596 0.12338 Eigenvalues --- 0.13173 0.15383 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16053 0.16098 0.16253 Eigenvalues --- 0.16864 0.17608 0.19517 0.21115 0.21318 Eigenvalues --- 0.22017 0.22614 0.22920 0.23607 0.23898 Eigenvalues --- 0.24019 0.24742 0.24802 0.24980 0.25029 Eigenvalues --- 0.25700 0.25863 0.25980 0.27240 0.28041 Eigenvalues --- 0.29560 0.30235 0.31076 0.32054 0.33162 Eigenvalues --- 0.33446 0.33894 0.34424 0.34976 0.35032 Eigenvalues --- 0.35211 0.35333 0.35398 0.35421 0.35457 Eigenvalues --- 0.35508 0.35617 0.35667 0.35881 0.36030 Eigenvalues --- 0.36083 0.36663 0.37971 0.41032 0.42493 Eigenvalues --- 0.42594 0.44062 0.44761 0.45897 0.46634 Eigenvalues --- 0.47476 0.47738 0.48391 0.49796 0.50491 Eigenvalues --- 0.51843 0.52152 0.52818 0.53226 0.54599 Eigenvalues --- 0.55474 0.56705 0.58335 0.59493 0.61522 Eigenvalues --- 0.64302 0.69056 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.14672987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94949027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 -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 0.000220 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.587370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678193 5.265775 7.283570 2 9 0 -1.111016 8.030007 3.892803 3 9 0 3.897589 9.709770 3.962301 4 8 0 3.114821 5.645532 4.846763 5 1 0 3.305223 5.419891 3.914581 6 7 0 5.271682 7.433088 0.934570 7 7 0 4.407515 6.016294 2.458066 8 7 0 4.979572 7.079153 3.073170 9 7 0 2.051288 7.512390 8.467069 10 7 0 -0.486804 9.388472 15.400568 11 6 0 4.606355 6.279140 1.178530 12 6 0 5.483534 7.910205 2.148488 13 6 0 4.950069 7.183752 4.521708 14 6 0 3.545550 6.938744 5.042107 15 6 0 2.435122 8.036275 4.933713 16 6 0 1.072693 7.564831 4.587337 17 6 0 0.123247 8.443640 4.216113 18 6 0 0.363707 9.863861 4.398369 19 6 0 1.651389 10.255468 4.347556 20 6 0 2.672414 9.404198 4.442849 21 6 0 3.087087 7.561456 6.294310 22 6 0 2.307768 6.889512 7.353870 23 6 0 1.028151 5.482496 8.855843 24 6 0 1.325800 6.727924 9.335112 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400850 6.469996 11.652980 27 6 0 0.030693 7.006961 12.875385 28 6 0 0.199829 8.375823 13.111731 29 6 0 0.742297 9.196086 12.116958 30 6 0 1.107097 8.648735 10.896913 31 6 0 -0.179945 8.936386 14.377783 32 1 0 4.258720 5.613546 0.402098 33 1 0 5.981534 8.834235 2.400714 34 1 0 0.846887 6.508618 4.651964 35 1 0 -0.458159 10.489144 4.741389 36 1 0 3.722803 8.338669 6.706017 37 1 0 0.461511 4.693808 9.328499 38 1 0 0.278796 5.404578 11.491284 39 1 0 -0.383068 6.371479 13.650043 40 1 0 0.873966 10.256041 12.302679 41 1 0 1.528085 9.277142 10.121270 42 1 0 5.324964 8.165698 4.797653 43 1 0 5.599279 6.415111 4.949503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854146 4.945044 4.232379 0.000000 5 H 3.744471 5.129946 4.330848 0.977819 0.000000 6 N 7.610533 7.060190 4.029711 4.811721 4.098828 7 N 5.594459 6.047123 4.020512 2.741240 1.921505 8 N 5.649328 6.218615 2.980166 2.945878 2.502912 9 N 2.566544 5.584980 5.341371 4.209855 5.164887 10 N 9.357857 11.604469 12.253982 11.762827 12.730161 11 C 6.846353 6.566669 4.474479 4.010245 3.149163 12 C 6.916841 6.822395 3.007254 4.245024 3.750438 13 C 4.691662 6.152106 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939587 16 C 3.594712 2.338236 3.601593 2.814480 3.168211 17 C 4.682517 1.341278 3.989130 4.144471 4.399881 18 C 5.585217 2.406954 3.564017 5.056084 5.351209 19 C 5.789467 3.576360 2.343421 4.862340 5.128883 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859099 3.272679 2.401443 3.208893 22 C 1.742937 4.996778 4.688723 2.912801 3.870841 23 C 1.715099 5.974748 7.074622 4.522554 5.441052 24 C 2.543793 6.103459 6.661276 4.951510 5.917028 25 C 3.990563 7.097439 7.702962 6.407599 7.375249 26 C 4.708875 8.058519 9.048196 7.373600 8.331922 27 C 6.083945 9.112459 10.084698 8.707705 9.671471 28 C 6.769447 9.318075 9.958157 9.179399 10.147343 29 C 6.299593 8.510654 8.758890 8.431550 9.386545 30 C 4.982652 7.372951 7.549933 7.046596 8.000635 31 C 8.200849 10.565189 11.211899 10.607807 11.575437 32 H 7.357631 6.845317 5.439165 4.589616 3.644750 33 H 7.422596 7.292282 2.747352 4.936499 4.594800 34 H 3.026727 2.593132 4.475466 2.434418 2.787916 35 H 6.189528 2.682103 4.492988 6.019790 6.367416 36 H 3.735864 5.601361 3.072205 3.328582 4.060266 37 H 2.447283 6.568855 8.109413 5.294506 6.158279 38 H 4.436490 8.158516 9.397656 7.228469 8.158795 39 H 6.782577 9.923928 11.104978 9.500525 10.454101 40 H 7.123270 8.923081 8.888341 9.048144 9.982962 41 H 4.915907 6.878518 6.613215 6.597481 7.520612 42 H 5.280935 6.500693 2.262603 3.352369 3.521168 43 H 4.705715 6.982303 3.837329 2.602947 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625574 6.152779 0.000000 10 N 15.692316 14.241991 13.681336 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423183 12 C 1.321408 2.200126 1.341515 7.201600 14.609854 13 C 3.610147 2.432271 1.452609 4.906813 12.360015 14 C 4.482831 2.875964 2.439846 3.780510 11.382388 15 C 4.939945 3.754928 3.294226 3.592547 10.950851 16 C 5.567008 4.248859 4.218090 4.001590 11.076265 17 C 6.188386 5.228546 5.172236 4.759748 11.240858 18 C 6.480338 5.909394 5.551302 4.993162 11.045258 19 C 5.720212 5.397871 4.773870 4.965359 11.291263 20 C 4.790563 4.292765 3.550328 4.489887 11.404056 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183478 2.306171 7.770789 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586949 2.458409 5.391225 26 C 11.812573 10.040202 9.744173 3.736383 4.832167 27 C 13.047323 11.342775 10.980895 4.875604 3.509408 28 C 13.224814 11.694981 11.193748 5.074081 2.595322 29 C 12.193002 10.809213 10.209114 4.227289 3.511381 30 C 10.865996 9.435924 8.869646 2.843751 4.834318 31 C 14.584243 13.101580 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177891 33 H 2.148647 3.228254 2.129892 7.348114 14.530753 34 H 5.852562 4.211133 4.460626 4.124703 11.207354 35 H 7.527445 6.992477 6.631735 5.388793 10.715895 36 H 6.043898 4.889514 4.045173 2.564763 9.716897 37 H 10.054822 8.032606 8.076626 3.348709 7.733640 38 H 11.852763 9.950857 9.786018 4.090291 5.633831 39 H 13.956592 12.179334 11.879770 5.838748 3.489605 40 H 12.511709 11.286179 10.589261 4.860618 3.493034 41 H 10.090120 8.811865 8.149824 2.474768 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152927 43 H 4.154911 2.790451 2.084614 5.115225 12.454157 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060494 3.615598 1.517734 0.000000 15 C 4.680083 4.131124 2.687285 1.565048 0.000000 16 C 5.075405 5.052008 3.896610 2.591105 1.482717 17 C 5.831828 5.769948 4.997891 3.828725 2.454722 18 C 6.420097 5.923796 5.313465 4.369764 2.813792 19 C 5.880964 5.002149 4.510772 3.882127 2.425415 20 C 4.915475 3.924093 3.181872 2.683271 1.472572 21 C 5.488507 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507604 8.410280 6.087729 4.796096 4.887173 24 C 8.803026 8.386423 6.042513 4.837522 4.723842 25 C 10.203480 9.658061 7.322809 6.191119 5.953952 26 C 11.288791 10.873971 8.488809 7.335701 7.193055 27 C 12.581051 12.067131 9.696156 8.585984 8.361275 28 C 12.892433 12.178958 9.888089 8.853128 8.484798 29 C 11.961970 11.113199 8.913061 7.937716 7.470597 30 C 10.597489 9.809871 7.586690 6.568781 6.139912 31 C 14.289504 13.516054 11.248600 10.248158 9.840693 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878651 4.062495 4.430560 34 H 5.123573 5.452553 4.160393 2.760435 2.221624 35 H 7.487816 6.976946 6.342145 5.359614 3.797977 36 H 5.964515 4.904572 2.758845 2.181698 2.211476 37 H 9.279817 9.333728 7.032226 5.737960 5.863563 38 H 11.218090 10.984321 8.576786 7.390347 7.387646 39 H 13.432851 13.002709 10.603237 9.479049 9.310647 40 H 12.389235 11.395554 9.305755 8.417703 7.852784 41 H 9.921511 9.004407 6.888204 5.944424 5.410473 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901875 3.177166 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725788 4.038868 3.620605 2.644912 22 C 3.104057 4.127101 4.621808 4.560528 3.864020 23 C 4.749552 5.578021 6.285453 6.595024 6.128447 24 C 4.827612 5.531181 5.927154 6.117621 5.736728 25 C 6.067529 6.585312 6.785126 7.002165 6.782377 26 C 7.181459 7.699307 8.009312 8.322431 8.108978 27 C 8.371901 8.778133 8.951680 9.268404 9.156042 28 C 8.607258 8.896206 8.841028 9.080245 9.073078 29 C 7.711378 7.960700 7.756666 7.893816 7.915845 30 C 6.402093 6.755969 6.652837 6.765495 6.684002 31 C 9.965095 10.178127 10.037155 10.281013 10.346870 32 H 5.610215 6.297482 7.014734 6.626632 5.763079 33 H 5.521724 6.145548 6.050681 4.955831 3.930070 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351434 3.677936 2.713042 37 H 5.576283 6.349185 7.144592 7.560268 7.137607 38 H 7.277462 7.885950 8.378655 8.743455 8.450255 39 H 9.256131 9.672085 9.917049 10.283999 10.163944 40 H 8.173653 8.321113 7.930465 7.993019 8.107834 41 H 5.810664 6.126923 5.869550 5.857312 5.793971 42 H 4.299661 5.241498 5.259017 4.250281 2.948863 43 H 4.684335 5.885551 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050942 9.467978 10.897942 33 H 5.015763 6.466240 8.799935 8.613843 9.790041 34 H 2.970567 3.095085 4.331095 4.712677 6.045185 35 H 4.853008 5.237629 6.648637 6.199321 6.863522 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154674 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216835 7.364732 43 H 3.071436 4.103667 6.084774 6.131397 7.412076 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624960 12.745108 11.370412 33 H 11.060655 12.184834 12.180482 11.044724 9.796936 34 H 7.015317 8.278840 8.687508 7.934706 6.606604 35 H 8.041240 8.861517 8.658043 7.583674 6.612686 36 H 6.244978 7.312061 7.310670 6.236735 4.949916 37 H 2.926045 4.256370 5.285693 5.303286 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609170 9.727371 9.769087 8.696825 7.431333 43 H 8.483117 9.704589 9.981002 9.093761 7.780775 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076707 5.522963 6.069697 0.000000 35 H 9.764659 8.052940 7.048910 4.189956 0.000000 36 H 8.628135 6.888607 4.887033 3.979839 5.095562 37 H 6.626176 9.743991 9.777934 5.031106 7.448040 38 H 4.584320 11.783613 11.265978 6.951111 8.482748 39 H 2.673876 14.058048 13.157535 9.082787 9.814526 40 H 2.675496 13.214883 11.231994 8.519234 7.681276 41 H 4.599064 10.739675 8.923921 6.167826 5.861505 42 H 11.075960 5.193386 2.573586 4.777061 6.232663 43 H 11.342342 4.808170 3.534771 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283905 0.000000 39 H 8.303463 4.712073 2.456257 0.000000 40 H 6.566187 6.320941 4.954723 4.299458 0.000000 41 H 4.166710 4.772109 4.293532 4.954555 2.478842 42 H 2.497738 7.499050 8.825662 10.684833 8.972532 43 H 3.210386 6.966717 8.492563 10.558871 9.547278 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177257 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241880 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917171110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576219084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000046 0.000029 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1238 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2700 2497. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001258 -0.000000224 0.000000111 2 9 -0.000000279 -0.000001752 0.000000017 3 9 -0.000001189 0.000000787 -0.000000057 4 8 0.000001019 0.000000395 0.000000082 5 1 0.000001084 0.000000541 0.000000067 6 7 0.000000030 0.000001390 0.000000038 7 7 0.000000744 0.000001045 0.000000018 8 7 0.000000248 0.000001321 -0.000000028 9 7 0.000000085 0.000000014 -0.000000049 10 7 -0.000000873 -0.000001104 -0.000000010 11 6 0.000000654 0.000001083 -0.000000057 12 6 -0.000000219 0.000001621 -0.000000098 13 6 0.000000233 0.000001369 0.000000040 14 6 0.000000282 0.000000554 0.000000013 15 6 -0.000000207 0.000000227 0.000000079 16 6 0.000000043 -0.000000665 -0.000000003 17 6 -0.000000441 -0.000001206 -0.000000005 18 6 -0.000001195 -0.000000867 -0.000000041 19 6 -0.000001347 -0.000000515 -0.000000046 20 6 -0.000000972 0.000000201 -0.000000135 21 6 0.000000017 0.000000528 -0.000000112 22 6 0.000000309 0.000000108 -0.000000005 23 6 0.000001056 -0.000000611 0.000000105 24 6 0.000000434 -0.000000392 0.000000043 25 6 0.000000216 -0.000000552 0.000000003 26 6 0.000000522 -0.000000800 0.000000133 27 6 0.000000364 -0.000001048 -0.000000003 28 6 -0.000000363 -0.000000774 0.000000024 29 6 -0.000000768 -0.000000555 -0.000000109 30 6 -0.000000439 -0.000000297 0.000000058 31 6 -0.000000588 -0.000000995 -0.000000097 32 1 0.000000957 0.000000892 0.000000079 33 1 -0.000000678 0.000001789 -0.000000079 34 1 0.000000530 -0.000000698 0.000000044 35 1 -0.000001530 -0.000001421 -0.000000068 36 1 -0.000000421 0.000000728 -0.000000044 37 1 0.000001548 -0.000000776 0.000000078 38 1 0.000001154 -0.000000782 0.000000111 39 1 0.000000694 -0.000001102 0.000000039 40 1 -0.000001328 -0.000000511 -0.000000078 41 1 -0.000000872 -0.000000241 -0.000000013 42 1 -0.000000312 0.000001533 -0.000000059 43 1 0.000000542 0.000001759 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 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 0.000000106 RMS 0.000000029 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= -6.55D-11 DEPred=-2.59D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00295 0.00336 0.00649 0.01068 0.01339 Eigenvalues --- 0.01368 0.01558 0.01583 0.01756 0.01830 Eigenvalues --- 0.01906 0.01960 0.02051 0.02080 0.02106 Eigenvalues --- 0.02139 0.02162 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02295 0.02381 0.02410 Eigenvalues --- 0.02478 0.02535 0.02641 0.02679 0.03115 Eigenvalues --- 0.03630 0.04141 0.04815 0.05519 0.05618 Eigenvalues --- 0.05881 0.06266 0.06740 0.06918 0.07406 Eigenvalues --- 0.08227 0.08751 0.09312 0.10596 0.12338 Eigenvalues --- 0.13173 0.15383 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16053 0.16098 0.16253 Eigenvalues --- 0.16864 0.17608 0.19517 0.21115 0.21318 Eigenvalues --- 0.22017 0.22614 0.22920 0.23607 0.23898 Eigenvalues --- 0.24019 0.24742 0.24802 0.24980 0.25029 Eigenvalues --- 0.25700 0.25863 0.25980 0.27240 0.28041 Eigenvalues --- 0.29560 0.30235 0.31076 0.32054 0.33162 Eigenvalues --- 0.33446 0.33894 0.34424 0.34976 0.35032 Eigenvalues --- 0.35211 0.35333 0.35398 0.35421 0.35457 Eigenvalues --- 0.35508 0.35617 0.35667 0.35881 0.36030 Eigenvalues --- 0.36083 0.36663 0.37971 0.41032 0.42493 Eigenvalues --- 0.42594 0.44062 0.44761 0.45897 0.46634 Eigenvalues --- 0.47476 0.47738 0.48391 0.49796 0.50491 Eigenvalues --- 0.51843 0.52152 0.52818 0.53226 0.54599 Eigenvalues --- 0.55474 0.56705 0.58335 0.59493 0.61522 Eigenvalues --- 0.64302 0.69056 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.39635223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94949093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02418 A38 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 -0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 0.00000 0.00000 -0.00000 -0.00000 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-2.01317 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20087 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 -0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 -0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 0.00000 0.00000 -0.00000 -0.00000 2.75175 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08223 0.00000 0.00000 0.00001 0.00001 -0.08222 D76 3.04460 -0.00000 0.00000 0.00001 0.00001 3.04461 D77 1.24681 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0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-2.569548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678213 5.265768 7.283575 2 9 0 -1.111020 8.030013 3.892832 3 9 0 3.897586 9.709768 3.962291 4 8 0 3.114823 5.645531 4.846760 5 1 0 3.305221 5.419892 3.914577 6 7 0 5.271680 7.433087 0.934563 7 7 0 4.407508 6.016296 2.458060 8 7 0 4.979569 7.079153 3.073163 9 7 0 2.051292 7.512388 8.467068 10 7 0 -0.486828 9.388479 15.400554 11 6 0 4.606348 6.279141 1.178524 12 6 0 5.483535 7.910203 2.148481 13 6 0 4.950070 7.183751 4.521701 14 6 0 3.545553 6.938742 5.042105 15 6 0 2.435126 8.036275 4.933717 16 6 0 1.072693 7.564832 4.587348 17 6 0 0.123246 8.443643 4.216133 18 6 0 0.363709 9.863865 4.398390 19 6 0 1.651390 10.255468 4.347568 20 6 0 2.672415 9.404197 4.442851 21 6 0 3.087095 7.561454 6.294310 22 6 0 2.307777 6.889509 7.353871 23 6 0 1.028168 5.482489 8.855847 24 6 0 1.325808 6.727921 9.335112 25 6 0 0.937911 7.282065 10.646772 26 6 0 0.400846 6.469997 11.652977 27 6 0 0.030683 7.006964 12.875379 28 6 0 0.199819 8.375826 13.111723 29 6 0 0.742293 9.196087 12.116952 30 6 0 1.107099 8.648735 10.896910 31 6 0 -0.179963 8.936392 14.377773 32 1 0 4.258710 5.613549 0.402092 33 1 0 5.981539 8.834231 2.400707 34 1 0 0.846886 6.508620 4.651975 35 1 0 -0.458153 10.489148 4.741418 36 1 0 3.722814 8.338666 6.706017 37 1 0 0.461533 4.693799 9.328505 38 1 0 0.278790 5.404579 11.491282 39 1 0 -0.383083 6.371484 13.650035 40 1 0 0.873961 10.256042 12.302672 41 1 0 1.528092 9.277140 10.121269 42 1 0 5.324966 8.165697 4.797646 43 1 0 5.599281 6.415111 4.949496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975423 5.283232 0.000000 4 O 2.854144 4.945046 4.232378 0.000000 5 H 3.744470 5.129950 4.330844 0.977819 0.000000 6 N 7.610534 7.060208 4.029708 4.811722 4.098829 7 N 5.594456 6.047130 4.020506 2.741239 1.921504 8 N 5.649326 6.218623 2.980163 2.945878 2.502912 9 N 2.566544 5.584961 5.341376 4.209856 5.164886 10 N 9.357857 11.604427 12.253986 11.762828 12.730160 11 C 6.846353 6.566682 4.474472 4.010245 3.149164 12 C 6.916842 6.822409 3.007253 4.245025 3.750439 13 C 4.691658 6.152109 2.793102 2.416591 2.487032 14 C 3.363033 4.918879 2.994746 1.376983 1.906826 15 C 3.710857 3.695758 2.425497 2.487007 2.939587 16 C 3.594717 2.338236 3.601592 2.814481 3.168212 17 C 4.682522 1.341278 3.989129 4.144473 4.399883 18 C 5.585222 2.406954 3.564017 5.056085 5.351211 19 C 5.789470 3.576360 2.343421 4.862340 5.128882 20 C 5.117104 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859096 3.272684 2.401443 3.208893 22 C 1.742937 4.996771 4.688727 2.912801 3.870841 23 C 1.715099 5.974740 7.074626 4.522553 5.441050 24 C 2.543793 6.103441 6.661281 4.951509 5.917027 25 C 3.990563 7.097412 7.702967 6.407599 7.375249 26 C 4.708875 8.058488 9.048201 7.373601 8.331923 27 C 6.083945 9.112424 10.084702 8.707706 9.671472 28 C 6.769447 9.318038 9.958162 9.179399 10.147342 29 C 6.299594 8.510620 8.758895 8.431550 9.386543 30 C 4.982652 7.372922 7.549938 7.046595 8.000634 31 C 8.200849 10.565149 11.211903 10.607807 11.575436 32 H 7.357631 6.845331 5.439157 4.589616 3.644749 33 H 7.422597 7.292297 2.747357 4.936501 4.594801 34 H 3.026731 2.593132 4.475464 2.434420 2.787919 35 H 6.189533 2.682103 4.492988 6.019791 6.367418 36 H 3.735862 5.601359 3.072213 3.328582 4.060266 37 H 2.447283 6.568850 8.109417 5.294504 6.158277 38 H 4.436490 8.158487 9.397661 7.228472 8.158797 39 H 6.782577 9.923891 11.104983 9.500526 10.454101 40 H 7.123271 8.923047 8.888345 9.048143 9.982960 41 H 4.915907 6.878493 6.613220 6.597480 7.520610 42 H 5.280932 6.500693 2.262606 3.352369 3.521168 43 H 4.705709 6.982305 3.837330 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152781 0.000000 10 N 15.692319 14.241991 13.681340 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423183 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906815 12.360021 14 C 4.482833 2.875963 2.439846 3.780510 11.382389 15 C 4.939950 3.754928 3.294228 3.592542 10.950843 16 C 5.567018 4.248862 4.218095 4.001579 11.076246 17 C 6.188400 5.228550 5.172243 4.759732 11.240827 18 C 6.480352 5.909397 5.551307 4.993147 11.045226 19 C 5.720221 5.397871 4.773873 4.965349 11.291243 20 C 4.790567 4.292763 3.550329 4.489884 11.404049 21 C 5.789281 4.341408 3.766943 2.407524 9.951614 22 C 7.091383 5.398179 5.049643 1.301142 8.877149 23 C 9.195595 7.255106 7.183477 2.306171 7.770789 24 C 9.307867 7.569487 7.258467 1.376669 6.866863 25 C 10.636323 8.983056 8.586951 2.458409 5.391225 26 C 11.812576 10.040203 9.744177 3.736384 4.832167 27 C 13.047326 11.342776 10.980898 4.875605 3.509407 28 C 13.224816 11.694981 11.193751 5.074081 2.595322 29 C 12.193003 10.809212 10.209115 4.227289 3.511381 30 C 10.865997 9.435922 8.869647 2.843750 4.834318 31 C 14.584245 13.101580 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177889 33 H 2.148647 3.228254 2.129892 7.348119 14.530760 34 H 5.852571 4.211137 4.460630 4.124691 11.207334 35 H 7.527459 6.992481 6.631739 5.388774 10.715852 36 H 6.043901 4.889514 4.045174 2.564765 9.716901 37 H 10.054823 8.032604 8.076624 3.348709 7.733641 38 H 11.852767 9.950859 9.786023 4.090292 5.633831 39 H 13.956596 12.179336 11.879775 5.838749 3.489605 40 H 12.511710 11.286177 10.589262 4.860617 3.493034 41 H 10.090121 8.811862 8.149824 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960687 12.152934 43 H 4.154910 2.790453 2.084614 5.115228 12.454166 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615600 1.517734 0.000000 15 C 4.680085 4.131129 2.687284 1.565047 0.000000 16 C 5.075412 5.052017 3.896612 2.591105 1.482718 17 C 5.831839 5.769960 4.997892 3.828726 2.454723 18 C 6.420106 5.923808 5.313466 4.369764 2.813792 19 C 5.880968 5.002158 4.510771 3.882126 2.425413 20 C 4.915476 3.924098 3.181872 2.683271 1.472572 21 C 5.488508 4.801296 2.599130 1.471724 1.581687 22 C 6.617469 6.182502 3.884517 2.622742 2.681126 23 C 8.507603 8.410282 6.087727 4.796095 4.887173 24 C 8.803027 8.386426 6.042514 4.837522 4.723839 25 C 10.203480 9.658064 7.322812 6.191120 5.953947 26 C 11.288792 10.873976 8.488814 7.335702 7.193050 27 C 12.581052 12.067136 9.696162 8.585986 8.361269 28 C 12.892433 12.178963 9.888094 8.853128 8.484791 29 C 11.961969 11.113203 8.913064 7.937715 7.470590 30 C 10.597488 9.809874 7.586692 6.568780 6.139906 31 C 14.289504 13.516058 11.248605 10.248159 9.840685 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878651 4.062498 4.430567 34 H 5.123580 5.452561 4.160395 2.760436 2.221624 35 H 7.487826 6.976957 6.342145 5.359613 3.797977 36 H 5.964516 4.904574 2.758844 2.181698 2.211476 37 H 9.279816 9.333728 7.032224 5.737959 5.863563 38 H 11.218092 10.984327 8.576792 7.390350 7.387643 39 H 13.432853 13.002715 10.603243 9.479051 9.310641 40 H 12.389234 11.395557 9.305758 8.417702 7.852776 41 H 9.921509 9.004409 6.888205 5.944422 5.410467 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901876 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725786 4.038866 3.620603 2.644913 22 C 3.104053 4.127095 4.621802 4.560524 3.864020 23 C 4.749549 5.578016 6.285450 6.595022 6.128448 24 C 4.827603 5.531167 5.927141 6.117613 5.736726 25 C 6.067515 6.585291 6.785107 7.002154 6.782373 26 C 7.181444 7.699284 8.009291 8.322419 8.108975 27 C 8.371885 8.778106 8.951655 9.268389 9.156037 28 C 8.607240 8.896178 8.841000 9.080228 9.073071 29 C 7.711361 7.960674 7.756639 7.893800 7.915839 30 C 6.402078 6.755947 6.652814 6.765481 6.683998 31 C 9.965076 10.178097 10.037124 10.280994 10.346863 32 H 5.610221 6.297492 7.014743 6.626636 5.763079 33 H 5.521734 6.145562 6.050694 4.955842 3.930078 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378062 4.351431 3.677935 2.713045 37 H 5.576281 6.349182 7.144591 7.560269 7.137609 38 H 7.277450 7.885930 8.378636 8.743444 8.450252 39 H 9.256114 9.672058 9.917023 10.283983 10.163939 40 H 8.173636 8.321086 7.930437 7.993002 8.107827 41 H 5.810651 6.126903 5.869529 5.857299 5.793967 42 H 4.299661 5.241498 5.259016 4.250279 2.948862 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973776 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133960 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467977 10.897941 33 H 5.015767 6.466243 8.799937 8.613847 9.790046 34 H 2.970565 3.095080 4.331090 4.712667 6.045171 35 H 4.853004 5.237622 6.648632 6.199304 6.863497 36 H 1.085218 2.126522 4.476676 3.905417 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841485 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216837 7.364736 43 H 3.071434 4.103666 6.084771 6.131399 7.412081 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624958 12.745105 11.370410 33 H 11.060662 12.184841 12.180488 11.044730 9.796941 34 H 7.015302 8.278823 8.687490 7.934689 6.606589 35 H 8.041212 8.861483 8.658006 7.583639 6.612657 36 H 6.244982 7.312065 7.310674 6.236738 4.949919 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609176 9.727377 9.769092 8.696829 7.431336 43 H 8.483124 9.704597 9.981010 9.093766 7.780779 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076688 5.522970 6.069706 0.000000 35 H 9.764619 8.052950 7.048923 4.189956 0.000000 36 H 8.628139 6.888607 4.887036 3.979838 5.095558 37 H 6.626177 9.743990 9.777936 5.031103 7.448037 38 H 4.584320 11.783614 11.265985 6.951097 8.482723 39 H 2.673876 14.058047 13.157542 9.082770 9.814492 40 H 2.675496 13.214880 11.231999 8.519217 7.681239 41 H 4.599064 10.739673 8.923925 6.167813 5.861478 42 H 11.075966 5.193386 2.573586 4.777062 6.232660 43 H 11.342351 4.808171 3.534768 4.762616 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585509 2.283902 0.000000 39 H 8.303468 4.712072 2.456256 0.000000 40 H 6.566189 6.320943 4.954723 4.299458 0.000000 41 H 4.166712 4.772111 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825668 10.684840 8.972535 43 H 3.210383 6.966713 8.492571 10.558881 9.547282 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177258 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2919838144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2578886084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000014 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3395. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2495 2423. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001110 -0.000000314 0.000000034 2 9 -0.000000162 -0.000001765 0.000000014 3 9 -0.000000962 0.000000844 -0.000000090 4 8 0.000000963 0.000000389 0.000000085 5 1 0.000001109 0.000000510 0.000000032 6 7 -0.000000018 0.000001428 0.000000012 7 7 0.000000815 0.000000957 0.000000015 8 7 0.000000191 0.000001367 0.000000027 9 7 0.000000084 -0.000000063 0.000000194 10 7 -0.000000811 -0.000001122 -0.000000020 11 6 0.000000651 0.000001082 -0.000000014 12 6 -0.000000201 0.000001586 -0.000000079 13 6 0.000000221 0.000001348 -0.000000050 14 6 0.000000393 0.000000613 -0.000000050 15 6 -0.000000275 -0.000000018 0.000000045 16 6 -0.000000048 -0.000000666 0.000000028 17 6 -0.000000560 -0.000001008 -0.000000064 18 6 -0.000001169 -0.000001045 -0.000000046 19 6 -0.000001497 -0.000000383 -0.000000077 20 6 -0.000001042 0.000000309 -0.000000042 21 6 0.000000010 0.000000462 -0.000000039 22 6 0.000000292 0.000000083 0.000000074 23 6 0.000001084 -0.000000451 0.000000087 24 6 0.000000499 -0.000000319 -0.000000039 25 6 0.000000185 -0.000000543 -0.000000000 26 6 0.000000633 -0.000000737 -0.000000001 27 6 0.000000370 -0.000000993 0.000000029 28 6 -0.000000332 -0.000000823 -0.000000026 29 6 -0.000000760 -0.000000545 -0.000000092 30 6 -0.000000520 -0.000000457 -0.000000035 31 6 -0.000000671 -0.000000941 0.000000042 32 1 0.000000973 0.000000874 0.000000049 33 1 -0.000000702 0.000001837 -0.000000071 34 1 0.000000538 -0.000000773 0.000000051 35 1 -0.000001489 -0.000001433 -0.000000111 36 1 -0.000000353 0.000000854 -0.000000016 37 1 0.000001521 -0.000000787 0.000000073 38 1 0.000001163 -0.000000818 0.000000099 39 1 0.000000704 -0.000001113 0.000000082 40 1 -0.000001328 -0.000000492 -0.000000061 41 1 -0.000000874 -0.000000230 -0.000000037 42 1 -0.000000308 0.000001591 -0.000000033 43 1 0.000000574 0.000001705 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 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 0.000000190 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 147 185 DE= -4.59D-11 DEPred=-2.57D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00335 0.00347 0.00656 0.01069 0.01336 Eigenvalues --- 0.01368 0.01562 0.01582 0.01755 0.01830 Eigenvalues --- 0.01906 0.01961 0.02052 0.02081 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02294 0.02380 0.02405 Eigenvalues --- 0.02481 0.02535 0.02640 0.02679 0.03134 Eigenvalues --- 0.03633 0.04190 0.04809 0.05512 0.05618 Eigenvalues --- 0.05881 0.06266 0.06750 0.06919 0.07409 Eigenvalues --- 0.08227 0.08723 0.09307 0.10581 0.12315 Eigenvalues --- 0.13171 0.15376 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16051 0.16095 0.16250 Eigenvalues --- 0.16850 0.17605 0.19514 0.21107 0.21278 Eigenvalues --- 0.22017 0.22617 0.22919 0.23603 0.23897 Eigenvalues --- 0.24025 0.24738 0.24802 0.24975 0.25027 Eigenvalues --- 0.25709 0.25804 0.25979 0.27242 0.28044 Eigenvalues --- 0.29521 0.30229 0.31076 0.32035 0.33163 Eigenvalues --- 0.33437 0.33893 0.34414 0.34975 0.35031 Eigenvalues --- 0.35212 0.35333 0.35398 0.35421 0.35457 Eigenvalues --- 0.35507 0.35618 0.35667 0.35872 0.36029 Eigenvalues --- 0.36080 0.36668 0.37898 0.41001 0.42488 Eigenvalues --- 0.42591 0.44038 0.44724 0.45898 0.46634 Eigenvalues --- 0.47459 0.47730 0.48388 0.49738 0.50495 Eigenvalues --- 0.51784 0.52034 0.52814 0.53130 0.54599 Eigenvalues --- 0.55279 0.56696 0.58330 0.59310 0.61492 Eigenvalues --- 0.64301 0.69028 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.31472283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34688168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 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2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 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3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000030 0.000004 NO Predicted change in Energy=-1.819658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678161 5.265787 7.283561 2 9 0 -1.111009 8.029998 3.892754 3 9 0 3.897592 9.709775 3.962315 4 8 0 3.114818 5.645534 4.846766 5 1 0 3.305227 5.419890 3.914587 6 7 0 5.271688 7.433089 0.934581 7 7 0 4.407528 6.016289 2.458076 8 7 0 4.979576 7.079154 3.073181 9 7 0 2.051279 7.512393 8.467071 10 7 0 -0.486764 9.388459 15.400591 11 6 0 4.606369 6.279136 1.178541 12 6 0 5.483534 7.910209 2.148499 13 6 0 4.950066 7.183754 4.521718 14 6 0 3.545545 6.938747 5.042111 15 6 0 2.435116 8.036277 4.933707 16 6 0 1.072691 7.564829 4.587318 17 6 0 0.123249 8.443635 4.216078 18 6 0 0.363703 9.863857 4.398332 19 6 0 1.651384 10.255467 4.347534 20 6 0 2.672410 9.404199 4.442844 21 6 0 3.087073 7.561461 6.294309 22 6 0 2.307750 6.889519 7.353867 23 6 0 1.028125 5.482506 8.855836 24 6 0 1.325787 6.727929 9.335111 25 6 0 0.937906 7.282067 10.646778 26 6 0 0.400856 6.469994 11.652986 27 6 0 0.030709 7.006956 12.875396 28 6 0 0.199847 8.375817 13.111744 29 6 0 0.742307 9.196082 12.116969 30 6 0 1.107096 8.648736 10.896920 31 6 0 -0.179915 8.936376 14.377802 32 1 0 4.258741 5.613539 0.402108 33 1 0 5.981527 8.834243 2.400725 34 1 0 0.846886 6.508616 4.651945 35 1 0 -0.458169 10.489140 4.741337 36 1 0 3.722785 8.338677 6.706018 37 1 0 0.461479 4.693821 9.328490 38 1 0 0.278801 5.404576 11.491288 39 1 0 -0.383044 6.371471 13.650055 40 1 0 0.873976 10.256037 12.302692 41 1 0 1.528077 9.277145 10.121275 42 1 0 5.324961 8.165700 4.797665 43 1 0 5.599274 6.415114 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975414 5.283235 0.000000 4 O 2.854148 4.945040 4.232380 0.000000 5 H 3.744473 5.129940 4.330853 0.977819 0.000000 6 N 7.610531 7.060164 4.029716 4.811719 4.098826 7 N 5.594462 6.047113 4.020523 2.741240 1.921505 8 N 5.649331 6.218604 2.980171 2.945877 2.502911 9 N 2.566544 5.585012 5.341365 4.209855 5.164887 10 N 9.357857 11.604542 12.253978 11.762826 12.730162 11 C 6.846353 6.566649 4.474489 4.010244 3.149162 12 C 6.916841 6.822373 3.007254 4.245022 3.750436 13 C 4.691667 6.152102 2.793102 2.416591 2.487030 14 C 3.363037 4.918877 2.994744 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487007 2.939588 16 C 3.594706 2.338236 3.601595 2.814478 3.168209 17 C 4.682512 1.341278 3.989132 4.144469 4.399877 18 C 5.585212 2.406953 3.564018 5.056083 5.351207 19 C 5.789463 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859103 3.272673 2.401442 3.208893 22 C 1.742937 4.996791 4.688717 2.912801 3.870842 23 C 1.715099 5.974763 7.074617 4.522556 5.441053 24 C 2.543793 6.103491 6.661270 4.951510 5.917029 25 C 3.990563 7.097485 7.702957 6.407599 7.375250 26 C 4.708875 8.058570 9.048191 7.373598 8.331921 27 C 6.083945 9.112519 10.084693 8.707703 9.671471 28 C 6.769447 9.318139 9.958153 9.179398 10.147344 29 C 6.299593 8.510713 8.758886 8.431551 9.386546 30 C 4.982652 7.373002 7.549928 7.046596 8.000637 31 C 8.200849 10.565259 11.211895 10.607806 11.575438 32 H 7.357630 6.845298 5.439177 4.589615 3.644749 33 H 7.422595 7.292258 2.747345 4.936497 4.594797 34 H 3.026721 2.593131 4.475468 2.434416 2.787913 35 H 6.189525 2.682102 4.492988 6.019789 6.367414 36 H 3.735866 5.601366 3.072193 3.328582 4.060265 37 H 2.447283 6.568868 8.109408 5.294508 6.158281 38 H 4.436490 8.158562 9.397650 7.228466 8.158792 39 H 6.782577 9.923990 11.104973 9.500522 10.454099 40 H 7.123270 8.923142 8.888337 9.048145 9.982965 41 H 4.915907 6.878563 6.613210 6.597483 7.520615 42 H 5.280940 6.500691 2.262600 3.352369 3.521167 43 H 4.705724 6.982299 3.837327 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625575 6.152777 0.000000 10 N 15.692313 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423184 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906809 12.360005 14 C 4.482828 2.875965 2.439845 3.780509 11.382386 15 C 4.939938 3.754931 3.294225 3.592554 10.950864 16 C 5.566994 4.248857 4.218085 4.001608 11.076299 17 C 6.188364 5.228540 5.172227 4.759774 11.240913 18 C 6.480318 5.909390 5.551295 4.993189 11.045316 19 C 5.720198 5.397871 4.773867 4.965376 11.291299 20 C 4.790556 4.292770 3.550328 4.489893 11.404072 21 C 5.789275 4.341410 3.766943 2.407524 9.951613 22 C 7.091377 5.398182 5.049643 1.301142 8.877149 23 C 9.195591 7.255110 7.183478 2.306171 7.770789 24 C 9.307862 7.569489 7.258464 1.376668 6.866863 25 C 10.636318 8.983057 8.586946 2.458409 5.391225 26 C 11.812568 10.040201 9.744168 3.736382 4.832168 27 C 13.047319 11.342774 10.980889 4.875603 3.509408 28 C 13.224810 11.694981 11.193744 5.074080 2.595322 29 C 12.193000 10.809215 10.209111 4.227290 3.511381 30 C 10.865994 9.435926 8.869644 2.843752 4.834318 31 C 14.584240 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177896 33 H 2.148646 3.228254 2.129892 7.348108 14.530742 34 H 5.852548 4.211130 4.460620 4.124719 11.207386 35 H 7.527423 6.992473 6.631728 5.388826 10.715970 36 H 6.043896 4.889516 4.045174 2.564758 9.716890 37 H 10.054820 8.032609 8.076627 3.348709 7.733640 38 H 11.852757 9.950854 9.786012 4.090289 5.633831 39 H 13.956587 12.179332 11.879764 5.838747 3.489606 40 H 12.511708 11.286182 10.589259 4.860619 3.493034 41 H 10.090120 8.811869 8.149825 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152915 43 H 4.154913 2.790448 2.084614 5.115219 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680081 4.131117 2.687286 1.565048 0.000000 16 C 5.075396 5.051995 3.896609 2.591104 1.482717 17 C 5.831814 5.769929 4.997888 3.828724 2.454722 18 C 6.420085 5.923779 5.313464 4.369764 2.813792 19 C 5.880958 5.002136 4.510772 3.882128 2.425415 20 C 4.915475 3.924085 3.181873 2.683271 1.472572 21 C 5.488506 4.801290 2.599132 1.471723 1.581687 22 C 6.617467 6.182497 3.884517 2.622742 2.681129 23 C 8.507604 8.410278 6.087730 4.796097 4.887174 24 C 8.803026 8.386420 6.042510 4.837522 4.723848 25 C 10.203480 9.658056 7.322804 6.191118 5.953961 26 C 11.288790 10.873964 8.488802 7.335698 7.193064 27 C 12.581050 12.067124 9.696147 8.585982 8.361286 28 C 12.892434 12.178952 9.888081 8.853126 8.484810 29 C 11.961972 11.113194 8.913054 7.937715 7.470609 30 C 10.597491 9.809867 7.586685 6.568781 6.139923 31 C 14.289505 13.516047 11.248590 10.248156 9.840706 32 H 1.080144 3.134436 4.462588 4.877955 5.452582 33 H 3.148550 1.079562 2.878652 4.062491 4.430550 34 H 5.123564 5.452541 4.160391 2.760435 2.221624 35 H 7.487803 6.976928 6.342146 5.359616 3.797978 36 H 5.964515 4.904569 2.758846 2.181698 2.211475 37 H 9.279817 9.333727 7.032228 5.737961 5.863563 38 H 11.218086 10.984314 8.576777 7.390344 7.387653 39 H 13.432850 13.002701 10.603226 9.479046 9.310657 40 H 12.389238 11.395550 9.305750 8.417703 7.852797 41 H 9.921514 9.004405 6.888202 5.944425 5.410484 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901874 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725792 4.038873 3.620608 2.644911 22 C 3.104064 4.127111 4.621818 4.560534 3.864021 23 C 4.749559 5.578032 6.285463 6.595029 6.128447 24 C 4.827629 5.531206 5.927178 6.117635 5.736732 25 C 6.067551 6.585348 6.785163 7.002188 6.782385 26 C 7.181483 7.699346 8.009351 8.322455 8.108987 27 C 8.371929 8.778178 8.951726 9.268433 9.156053 28 C 8.607288 8.896255 8.841079 9.080276 9.073091 29 C 7.711406 7.960747 7.756715 7.893848 7.915858 30 C 6.402118 6.756010 6.652879 6.765522 6.684013 31 C 9.965127 10.178180 10.037210 10.281047 10.346885 32 H 5.610207 6.297468 7.014722 6.626628 5.763080 33 H 5.521709 6.145527 6.050659 4.955813 3.930058 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351439 3.677939 2.713040 37 H 5.576288 6.349194 7.144599 7.560272 7.137606 38 H 7.277483 7.885985 8.378689 8.743475 8.450262 39 H 9.256159 9.672132 9.917096 10.284028 10.163955 40 H 8.173682 8.321161 7.930517 7.993053 8.107848 41 H 5.810687 6.126960 5.869589 5.857337 5.793982 42 H 4.299662 5.241498 5.259019 4.250283 2.948865 43 H 4.684334 5.885549 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332219 9.050943 9.467979 10.897944 33 H 5.015758 6.466236 8.799932 8.613837 9.790033 34 H 2.970568 3.095092 4.331103 4.712694 6.045207 35 H 4.853016 5.237642 6.648651 6.199352 6.863569 36 H 1.085218 2.126521 4.476676 3.905412 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841481 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889921 4.632301 3.404502 41 H 4.474339 3.737271 4.031200 2.675347 2.145878 42 H 2.759201 4.155282 6.490847 6.216832 7.364726 43 H 3.071438 4.103667 6.084775 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243896 13.624964 12.745112 11.370416 33 H 11.060646 12.184824 12.180472 11.044716 9.796929 34 H 7.015341 8.278867 8.687537 7.934733 6.606628 35 H 8.041290 8.861576 8.658108 7.583738 6.612741 36 H 6.244973 7.312054 7.310663 6.236729 4.949912 37 H 2.926047 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769077 8.696817 7.431327 43 H 8.483104 9.704573 9.980987 9.093749 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469379 4.163579 0.000000 34 H 10.076737 5.522955 6.069684 0.000000 35 H 9.764731 8.052927 7.048888 4.189956 0.000000 36 H 8.628128 6.888607 4.887028 3.979841 5.095571 37 H 6.626176 9.743992 9.777932 5.031112 7.448050 38 H 4.584320 11.783612 11.265968 6.951132 8.482792 39 H 2.673876 14.058049 13.157524 9.082815 9.814586 40 H 2.675496 13.214889 11.231986 8.519262 7.681343 41 H 4.599064 10.739680 8.923915 6.167848 5.861556 42 H 11.075949 5.193387 2.573586 4.777061 6.232667 43 H 11.342325 4.808168 3.534777 4.762613 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585498 2.283909 0.000000 39 H 8.303456 4.712075 2.456257 0.000000 40 H 6.566181 6.320939 4.954723 4.299458 0.000000 41 H 4.166707 4.772107 4.293532 4.954556 2.478842 42 H 2.497739 7.499052 8.825652 10.684821 8.972525 43 H 3.210389 6.966720 8.492549 10.558854 9.547266 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910877846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569925936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000038 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2026 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2480 1673. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001392 -0.000000092 0.000000203 2 9 -0.000000285 -0.000001719 0.000000081 3 9 -0.000001397 0.000000712 -0.000000089 4 8 0.000001059 0.000000442 0.000000029 5 1 0.000001048 0.000000542 0.000000118 6 7 0.000000086 0.000001403 -0.000000037 7 7 0.000000690 0.000001192 0.000000028 8 7 0.000000255 0.000001258 -0.000000067 9 7 0.000000119 0.000000155 -0.000000344 10 7 -0.000000947 -0.000001075 0.000000004 11 6 0.000000580 0.000001039 0.000000001 12 6 -0.000000172 0.000001576 0.000000013 13 6 0.000000224 0.000001408 0.000000031 14 6 0.000000186 0.000000500 0.000000078 15 6 -0.000000118 0.000000421 0.000000010 16 6 0.000000183 -0.000000699 -0.000000002 17 6 -0.000000594 -0.000001355 -0.000000002 18 6 -0.000001290 -0.000000815 -0.000000023 19 6 -0.000001095 -0.000000450 -0.000000042 20 6 -0.000000870 0.000000093 -0.000000169 21 6 -0.000000001 0.000000485 -0.000000053 22 6 0.000000378 0.000000083 -0.000000143 23 6 0.000001075 -0.000000751 0.000000057 24 6 0.000000335 -0.000000536 0.000000151 25 6 0.000000221 -0.000000524 0.000000050 26 6 0.000000472 -0.000000860 0.000000275 27 6 0.000000337 -0.000000834 0.000000026 28 6 -0.000000413 -0.000000750 0.000000108 29 6 -0.000000843 -0.000000649 0.000000067 30 6 -0.000000415 -0.000000163 0.000000125 31 6 -0.000000464 -0.000001132 -0.000000386 32 1 0.000000937 0.000000903 0.000000062 33 1 -0.000000649 0.000001776 -0.000000085 34 1 0.000000525 -0.000000656 0.000000036 35 1 -0.000001574 -0.000001403 -0.000000001 36 1 -0.000000445 0.000000675 -0.000000060 37 1 0.000001547 -0.000000791 0.000000117 38 1 0.000001155 -0.000000806 0.000000079 39 1 0.000000683 -0.000001088 -0.000000025 40 1 -0.000001318 -0.000000552 -0.000000111 41 1 -0.000000818 -0.000000236 -0.000000042 42 1 -0.000000323 0.000001504 -0.000000068 43 1 0.000000546 0.000001774 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 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 0.000000428 RMS 0.000000113 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= 1.96D-11 DEPred=-1.82D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00335 0.00347 0.00656 0.01069 0.01336 Eigenvalues --- 0.01368 0.01562 0.01582 0.01755 0.01830 Eigenvalues --- 0.01906 0.01961 0.02052 0.02081 0.02106 Eigenvalues --- 0.02139 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02294 0.02380 0.02405 Eigenvalues --- 0.02481 0.02535 0.02640 0.02679 0.03134 Eigenvalues --- 0.03633 0.04190 0.04809 0.05512 0.05618 Eigenvalues --- 0.05881 0.06266 0.06750 0.06919 0.07409 Eigenvalues --- 0.08227 0.08723 0.09307 0.10581 0.12315 Eigenvalues --- 0.13171 0.15376 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16051 0.16095 0.16250 Eigenvalues --- 0.16850 0.17605 0.19514 0.21107 0.21278 Eigenvalues --- 0.22017 0.22617 0.22919 0.23603 0.23897 Eigenvalues --- 0.24025 0.24738 0.24802 0.24975 0.25027 Eigenvalues --- 0.25709 0.25804 0.25979 0.27242 0.28044 Eigenvalues --- 0.29521 0.30229 0.31076 0.32035 0.33163 Eigenvalues --- 0.33437 0.33893 0.34414 0.34975 0.35031 Eigenvalues --- 0.35212 0.35333 0.35398 0.35421 0.35457 Eigenvalues --- 0.35507 0.35618 0.35667 0.35872 0.36029 Eigenvalues --- 0.36080 0.36668 0.37898 0.41001 0.42488 Eigenvalues --- 0.42591 0.44038 0.44724 0.45898 0.46634 Eigenvalues --- 0.47459 0.47730 0.48388 0.49738 0.50495 Eigenvalues --- 0.51784 0.52034 0.52814 0.53130 0.54599 Eigenvalues --- 0.55279 0.56696 0.58330 0.59310 0.61492 Eigenvalues --- 0.64301 0.69028 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.47801543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34688267D-03 Quartic linear search produced a step of -0.66851. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 -0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 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-3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.474384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678195 5.265775 7.283570 2 9 0 -1.111017 8.030008 3.892808 3 9 0 3.897588 9.709770 3.962298 4 8 0 3.114822 5.645532 4.846762 5 1 0 3.305223 5.419891 3.914581 6 7 0 5.271683 7.433087 0.934569 7 7 0 4.407515 6.016293 2.458065 8 7 0 4.979572 7.079153 3.073169 9 7 0 2.051288 7.512390 8.467069 10 7 0 -0.486807 9.388472 15.400566 11 6 0 4.606355 6.279139 1.178529 12 6 0 5.483534 7.910204 2.148487 13 6 0 4.950069 7.183752 4.521707 14 6 0 3.545550 6.938744 5.042107 15 6 0 2.435123 8.036276 4.933714 16 6 0 1.072692 7.564831 4.587339 17 6 0 0.123247 8.443641 4.216116 18 6 0 0.363707 9.863862 4.398372 19 6 0 1.651388 10.255468 4.347557 20 6 0 2.672414 9.404198 4.442848 21 6 0 3.087088 7.561456 6.294310 22 6 0 2.307769 6.889512 7.353870 23 6 0 1.028153 5.482495 8.855843 24 6 0 1.325801 6.727923 9.335112 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400849 6.469996 11.652980 27 6 0 0.030691 7.006962 12.875385 28 6 0 0.199828 8.375823 13.111730 29 6 0 0.742297 9.196085 12.116957 30 6 0 1.107098 8.648735 10.896913 31 6 0 -0.179947 8.936387 14.377782 32 1 0 4.258721 5.613545 0.402098 33 1 0 5.981535 8.834235 2.400712 34 1 0 0.846886 6.508619 4.651966 35 1 0 -0.458158 10.489145 4.741392 36 1 0 3.722804 8.338669 6.706017 37 1 0 0.461515 4.693806 9.328499 38 1 0 0.278794 5.404578 11.491284 39 1 0 -0.383070 6.371479 13.650041 40 1 0 0.873966 10.256040 12.302678 41 1 0 1.528087 9.277142 10.121271 42 1 0 5.324964 8.165698 4.797652 43 1 0 5.599279 6.415112 4.949503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854145 4.945045 4.232378 0.000000 5 H 3.744471 5.129947 4.330846 0.977819 0.000000 6 N 7.610533 7.060195 4.029710 4.811721 4.098828 7 N 5.594458 6.047126 4.020511 2.741239 1.921505 8 N 5.649328 6.218618 2.980165 2.945878 2.502912 9 N 2.566544 5.584977 5.341373 4.209855 5.164887 10 N 9.357857 11.604463 12.253984 11.762827 12.730161 11 C 6.846353 6.566673 4.474477 4.010245 3.149163 12 C 6.916841 6.822398 3.007253 4.245024 3.750438 13 C 4.691661 6.152107 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939587 16 C 3.594713 2.338236 3.601593 2.814481 3.168212 17 C 4.682518 1.341278 3.989130 4.144472 4.399882 18 C 5.585218 2.406954 3.564017 5.056085 5.351210 19 C 5.789467 3.576360 2.343421 4.862340 5.128883 20 C 5.117101 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859098 3.272681 2.401443 3.208893 22 C 1.742937 4.996777 4.688725 2.912801 3.870841 23 C 1.715099 5.974746 7.074623 4.522554 5.441051 24 C 2.543793 6.103456 6.661278 4.951509 5.917028 25 C 3.990563 7.097435 7.702965 6.407599 7.375249 26 C 4.708875 8.058514 9.048199 7.373600 8.331922 27 C 6.083945 9.112453 10.084700 8.707705 9.671471 28 C 6.769447 9.318070 9.958160 9.179399 10.147343 29 C 6.299593 8.510649 8.758893 8.431550 9.386544 30 C 4.982652 7.372947 7.549935 7.046596 8.000635 31 C 8.200849 10.565183 11.211901 10.607807 11.575437 32 H 7.357630 6.845322 5.439163 4.589616 3.644749 33 H 7.422597 7.292285 2.747353 4.936500 4.594800 34 H 3.026727 2.593132 4.475465 2.434419 2.787917 35 H 6.189530 2.682103 4.492988 6.019791 6.367417 36 H 3.735863 5.601361 3.072208 3.328582 4.060265 37 H 2.447283 6.568854 8.109415 5.294505 6.158278 38 H 4.436490 8.158511 9.397658 7.228470 8.158795 39 H 6.782577 9.923922 11.104981 9.500525 10.454101 40 H 7.123270 8.923077 8.888343 9.048143 9.982962 41 H 4.915907 6.878515 6.613218 6.597481 7.520611 42 H 5.280935 6.500693 2.262604 3.352369 3.521168 43 H 4.705714 6.982304 3.837329 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625574 6.152780 0.000000 10 N 15.692317 14.241991 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423183 12 C 1.321408 2.200126 1.341515 7.201601 14.609855 13 C 3.610147 2.432271 1.452609 4.906813 12.360016 14 C 4.482831 2.875964 2.439846 3.780510 11.382388 15 C 4.939946 3.754929 3.294227 3.592546 10.950850 16 C 5.567010 4.248861 4.218092 4.001588 11.076263 17 C 6.188389 5.228548 5.172238 4.759746 11.240854 18 C 6.480341 5.909396 5.551304 4.993161 11.045255 19 C 5.720214 5.397871 4.773871 4.965358 11.291261 20 C 4.790564 4.292766 3.550329 4.489888 11.404056 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586950 2.458409 5.391225 26 C 11.812574 10.040203 9.744174 3.736383 4.832167 27 C 13.047324 11.342775 10.980895 4.875604 3.509407 28 C 13.224814 11.694981 11.193749 5.074081 2.595322 29 C 12.193002 10.809213 10.209114 4.227289 3.511381 30 C 10.865996 9.435924 8.869646 2.843751 4.834318 31 C 14.584244 13.101580 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177891 33 H 2.148646 3.228254 2.129892 7.348115 14.530755 34 H 5.852564 4.211135 4.460628 4.124700 11.207350 35 H 7.527448 6.992479 6.631736 5.388791 10.715890 36 H 6.043899 4.889514 4.045174 2.564763 9.716897 37 H 10.054822 8.032606 8.076625 3.348709 7.733641 38 H 11.852764 9.950858 9.786019 4.090291 5.633831 39 H 13.956593 12.179335 11.879771 5.838748 3.489605 40 H 12.511710 11.286178 10.589261 4.860617 3.493034 41 H 10.090121 8.811864 8.149825 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152928 43 H 4.154911 2.790451 2.084614 5.115225 12.454157 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615599 1.517734 0.000000 15 C 4.680084 4.131125 2.687285 1.565048 0.000000 16 C 5.075407 5.052010 3.896611 2.591105 1.482718 17 C 5.831831 5.769951 4.997891 3.828725 2.454723 18 C 6.420100 5.923799 5.313466 4.369764 2.813792 19 C 5.880965 5.002151 4.510771 3.882127 2.425414 20 C 4.915475 3.924094 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507603 8.410281 6.087728 4.796096 4.887173 24 C 8.803027 8.386424 6.042513 4.837522 4.723842 25 C 10.203481 9.658061 7.322809 6.191119 5.953952 26 C 11.288792 10.873972 8.488810 7.335701 7.193055 27 C 12.581051 12.067132 9.696157 8.585984 8.361275 28 C 12.892433 12.178959 9.888090 8.853128 8.484797 29 C 11.961970 11.113200 8.913061 7.937716 7.470596 30 C 10.597489 9.809872 7.586690 6.568781 6.139911 31 C 14.289504 13.516055 11.248600 10.248158 9.840692 32 H 1.080144 3.134436 4.462588 4.877955 5.452584 33 H 3.148550 1.079562 2.878651 4.062496 4.430562 34 H 5.123576 5.452555 4.160394 2.760436 2.221624 35 H 7.487819 6.976948 6.342145 5.359614 3.797977 36 H 5.964516 4.904573 2.758844 2.181698 2.211476 37 H 9.279816 9.333728 7.032226 5.737960 5.863563 38 H 11.218090 10.984323 8.576787 7.390348 7.387646 39 H 13.432852 13.002711 10.603238 9.479050 9.310646 40 H 12.389235 11.395555 9.305755 8.417702 7.852783 41 H 9.921511 9.004408 6.888204 5.944423 5.410472 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901875 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038868 3.620604 2.644912 22 C 3.104056 4.127100 4.621807 4.560527 3.864021 23 C 4.749551 5.578020 6.285453 6.595024 6.128448 24 C 4.827611 5.531179 5.927153 6.117620 5.736728 25 C 6.067527 6.585309 6.785125 7.002165 6.782378 26 C 7.181457 7.699304 8.009310 8.322430 8.108979 27 C 8.371899 8.778129 8.951677 9.268403 9.156042 28 C 8.607255 8.896202 8.841025 9.080243 9.073078 29 C 7.711375 7.960697 7.756663 7.893815 7.915846 30 C 6.402091 6.755967 6.652835 6.765495 6.684003 31 C 9.965092 10.178123 10.037151 10.281011 10.346870 32 H 5.610217 6.297485 7.014737 6.626634 5.763079 33 H 5.521726 6.145551 6.050683 4.955833 3.930072 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378064 4.351434 3.677936 2.713043 37 H 5.576282 6.349185 7.144593 7.560269 7.137608 38 H 7.277460 7.885947 8.378653 8.743454 8.450256 39 H 9.256128 9.672082 9.917046 10.283998 10.163945 40 H 8.173650 8.321109 7.930462 7.993018 8.107834 41 H 5.810662 6.126921 5.869548 5.857311 5.793972 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050942 9.467977 10.897942 33 H 5.015764 6.466241 8.799936 8.613844 9.790042 34 H 2.970566 3.095084 4.331093 4.712675 6.045182 35 H 4.853008 5.237628 6.648638 6.199320 6.863520 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216836 7.364733 43 H 3.071435 4.103666 6.084773 6.131397 7.412076 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624960 12.745107 11.370412 33 H 11.060657 12.184836 12.180483 11.044726 9.796937 34 H 7.015314 8.278836 8.687505 7.934703 6.606601 35 H 8.041237 8.861513 8.658039 7.583671 6.612683 36 H 6.244979 7.312061 7.310670 6.236735 4.949917 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727372 9.769087 8.696825 7.431333 43 H 8.483118 9.704589 9.981002 9.093761 7.780774 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076703 5.522966 6.069700 0.000000 35 H 9.764654 8.052944 7.048912 4.189956 0.000000 36 H 8.628135 6.888607 4.887034 3.979839 5.095562 37 H 6.626177 9.743990 9.777935 5.031105 7.448040 38 H 4.584320 11.783613 11.265980 6.951108 8.482745 39 H 2.673876 14.058048 13.157537 9.082784 9.814522 40 H 2.675495 13.214883 11.231995 8.519231 7.681272 41 H 4.599063 10.739675 8.923922 6.167824 5.861503 42 H 11.075961 5.193386 2.573586 4.777062 6.232662 43 H 11.342342 4.808170 3.534771 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585505 2.283905 0.000000 39 H 8.303464 4.712073 2.456257 0.000000 40 H 6.566187 6.320942 4.954723 4.299458 0.000000 41 H 4.166710 4.772109 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825663 10.684834 8.972532 43 H 3.210385 6.966715 8.492564 10.558872 9.547277 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177256 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241880 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916921075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575969066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000044 -0.000028 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000025 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2830 1415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2443 2223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001126 -0.000000288 -0.000000018 2 9 -0.000000339 -0.000001811 -0.000000060 3 9 -0.000001064 0.000000845 -0.000000028 4 8 0.000000983 0.000000429 0.000000081 5 1 0.000001114 0.000000486 0.000000028 6 7 -0.000000009 0.000001388 0.000000070 7 7 0.000000802 0.000000879 0.000000001 8 7 0.000000216 0.000001412 0.000000055 9 7 0.000000048 -0.000000151 0.000000160 10 7 -0.000000778 -0.000001149 -0.000000025 11 6 0.000000711 0.000001124 -0.000000044 12 6 -0.000000250 0.000001623 -0.000000174 13 6 0.000000184 0.000001374 0.000000008 14 6 0.000000308 0.000000632 -0.000000006 15 6 -0.000000425 0.000000086 0.000000005 16 6 -0.000000001 -0.000000608 0.000000064 17 6 -0.000000208 -0.000001115 0.000000047 18 6 -0.000001311 -0.000001082 -0.000000110 19 6 -0.000001423 -0.000000264 -0.000000107 20 6 -0.000000904 0.000000067 -0.000000001 21 6 0.000000023 0.000000491 -0.000000070 22 6 0.000000327 0.000000142 0.000000076 23 6 0.000001060 -0.000000415 0.000000134 24 6 0.000000533 -0.000000249 0.000000017 25 6 0.000000169 -0.000000549 -0.000000007 26 6 0.000000698 -0.000000716 -0.000000098 27 6 0.000000380 -0.000001158 0.000000013 28 6 -0.000000296 -0.000000840 -0.000000072 29 6 -0.000000701 -0.000000458 -0.000000240 30 6 -0.000000562 -0.000000540 -0.000000092 31 6 -0.000000758 -0.000000828 0.000000253 32 1 0.000000991 0.000000872 0.000000072 33 1 -0.000000720 0.000001829 -0.000000065 34 1 0.000000544 -0.000000681 0.000000048 35 1 -0.000001502 -0.000001404 -0.000000122 36 1 -0.000000379 0.000000795 -0.000000027 37 1 0.000001505 -0.000000806 0.000000086 38 1 0.000001177 -0.000000813 0.000000116 39 1 0.000000716 -0.000001128 0.000000131 40 1 -0.000001349 -0.000000463 -0.000000045 41 1 -0.000000907 -0.000000230 -0.000000020 42 1 -0.000000320 0.000001571 -0.000000048 43 1 0.000000590 0.000001700 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 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 0.000000370 RMS 0.000000098 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 147 187 DE= 1.00D-11 DEPred=-4.47D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00334 0.00421 0.00670 0.01071 0.01342 Eigenvalues --- 0.01372 0.01555 0.01582 0.01750 0.01830 Eigenvalues --- 0.01906 0.01962 0.02052 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02294 0.02380 0.02399 Eigenvalues --- 0.02482 0.02535 0.02639 0.02681 0.03144 Eigenvalues --- 0.03629 0.04305 0.04784 0.05499 0.05624 Eigenvalues --- 0.05881 0.06266 0.06777 0.06932 0.07424 Eigenvalues --- 0.08232 0.08696 0.09302 0.10599 0.12318 Eigenvalues --- 0.13174 0.15369 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16049 0.16091 0.16249 Eigenvalues --- 0.16841 0.17605 0.19518 0.21114 0.21221 Eigenvalues --- 0.22017 0.22618 0.22920 0.23603 0.23896 Eigenvalues --- 0.24038 0.24726 0.24808 0.24976 0.25024 Eigenvalues --- 0.25682 0.25765 0.25981 0.27229 0.28040 Eigenvalues --- 0.29501 0.30220 0.31074 0.31963 0.33162 Eigenvalues --- 0.33440 0.33893 0.34406 0.34975 0.35031 Eigenvalues --- 0.35213 0.35332 0.35397 0.35420 0.35457 Eigenvalues --- 0.35497 0.35617 0.35667 0.35863 0.36030 Eigenvalues --- 0.36080 0.36665 0.37822 0.40975 0.42483 Eigenvalues --- 0.42590 0.44106 0.44706 0.45898 0.46634 Eigenvalues --- 0.47438 0.47735 0.48387 0.49720 0.50499 Eigenvalues --- 0.51657 0.52014 0.52802 0.53071 0.54600 Eigenvalues --- 0.55075 0.56684 0.58316 0.59142 0.61472 Eigenvalues --- 0.64295 0.69012 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.89305456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.33970365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 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3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.447483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678131 5.265800 7.283553 2 9 0 -1.111002 8.029994 3.892703 3 9 0 3.897598 9.709780 3.962330 4 8 0 3.114812 5.645538 4.846771 5 1 0 3.305229 5.419890 3.914594 6 7 0 5.271694 7.433085 0.934592 7 7 0 4.407542 6.016282 2.458088 8 7 0 4.979579 7.079152 3.073192 9 7 0 2.051269 7.512397 8.467072 10 7 0 -0.486726 9.388441 15.400616 11 6 0 4.606383 6.279127 1.178553 12 6 0 5.483533 7.910209 2.148510 13 6 0 4.950063 7.183755 4.521729 14 6 0 3.545538 6.938751 5.042115 15 6 0 2.435109 8.036281 4.933701 16 6 0 1.072689 7.564831 4.587299 17 6 0 0.123251 8.443634 4.216041 18 6 0 0.363701 9.863857 4.398289 19 6 0 1.651383 10.255470 4.347508 20 6 0 2.672407 9.404202 4.442837 21 6 0 3.087058 7.561468 6.294308 22 6 0 2.307733 6.889527 7.353865 23 6 0 1.028101 5.482516 8.855831 24 6 0 1.325774 6.727935 9.335111 25 6 0 0.937903 7.282069 10.646782 26 6 0 0.400867 6.469990 11.652994 27 6 0 0.030731 7.006947 12.875409 28 6 0 0.199865 8.375808 13.111759 29 6 0 0.742310 9.196079 12.116980 30 6 0 1.107089 8.648737 10.896926 31 6 0 -0.179886 8.936362 14.377823 32 1 0 4.258763 5.613526 0.402121 33 1 0 5.981519 8.834247 2.400735 34 1 0 0.846884 6.508618 4.651929 35 1 0 -0.458177 10.489141 4.741278 36 1 0 3.722767 8.338686 6.706018 37 1 0 0.461451 4.693833 9.328483 38 1 0 0.278816 5.404572 11.491295 39 1 0 -0.383012 6.371458 13.650071 40 1 0 0.873977 10.256034 12.302704 41 1 0 1.528060 9.277150 10.121278 42 1 0 5.324957 8.165701 4.797675 43 1 0 5.599267 6.415115 4.949533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975408 5.283238 0.000000 4 O 2.854147 4.945036 4.232381 0.000000 5 H 3.744472 5.129933 4.330858 0.977819 0.000000 6 N 7.610527 7.060137 4.029724 4.811716 4.098823 7 N 5.594462 6.047105 4.020537 2.741242 1.921506 8 N 5.649331 6.218592 2.980177 2.945876 2.502910 9 N 2.566544 5.585044 5.341359 4.209853 5.164886 10 N 9.357857 11.604618 12.253976 11.762824 12.730161 11 C 6.846351 6.566631 4.474502 4.010243 3.149161 12 C 6.916838 6.822350 3.007256 4.245019 3.750433 13 C 4.691669 6.152097 2.793100 2.416590 2.487029 14 C 3.363037 4.918875 2.994742 1.376983 1.906827 15 C 3.710847 3.695757 2.425496 2.487007 2.939590 16 C 3.594703 2.338236 3.601597 2.814476 3.168207 17 C 4.682511 1.341278 3.989134 4.144466 4.399872 18 C 5.585212 2.406953 3.564018 5.056081 5.351204 19 C 5.789462 3.576362 2.343421 4.862340 5.128884 20 C 5.117091 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859108 3.272665 2.401441 3.208893 22 C 1.742937 4.996805 4.688710 2.912800 3.870841 23 C 1.715099 5.974784 7.074611 4.522554 5.441052 24 C 2.543793 6.103527 6.661264 4.951508 5.917028 25 C 3.990563 7.097535 7.702952 6.407596 7.375249 26 C 4.708874 8.058628 9.048186 7.373594 8.331918 27 C 6.083944 9.112584 10.084688 8.707699 9.671468 28 C 6.769446 9.318206 9.958150 9.179396 10.147343 29 C 6.299593 8.510773 8.758883 8.431550 9.386548 30 C 4.982651 7.373053 7.549925 7.046596 8.000639 31 C 8.200849 10.565331 11.211892 10.607804 11.575437 32 H 7.357627 6.845280 5.439194 4.589615 3.644749 33 H 7.422591 7.292232 2.747337 4.936493 4.594794 34 H 3.026716 2.593130 4.475471 2.434414 2.787912 35 H 6.189528 2.682101 4.492987 6.019789 6.367411 36 H 3.735868 5.601371 3.072179 3.328581 4.060265 37 H 2.447284 6.568887 8.109403 5.294507 6.158280 38 H 4.436489 8.158617 9.397643 7.228459 8.158786 39 H 6.782577 9.924059 11.104969 9.500517 10.454095 40 H 7.123270 8.923201 8.888336 9.048146 9.982968 41 H 4.915906 6.878605 6.613208 6.597485 7.520619 42 H 5.280942 6.500690 2.262595 3.352368 3.521167 43 H 4.705728 6.982295 3.837325 2.602945 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192416 6.625577 6.152775 0.000000 10 N 15.692312 14.241992 13.681326 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201591 14.609841 13 C 3.610147 2.432270 1.452609 4.906805 12.359995 14 C 4.482825 2.875968 2.439845 3.780508 11.382385 15 C 4.939932 3.754936 3.294225 3.592561 10.950880 16 C 5.566980 4.248857 4.218080 4.001625 11.076333 17 C 6.188342 5.228535 5.172218 4.759802 11.240972 18 C 6.480297 5.909387 5.551288 4.993219 11.045381 19 C 5.720184 5.397873 4.773863 4.965396 11.291343 20 C 4.790551 4.292776 3.550328 4.489900 11.404091 21 C 5.789272 4.341412 3.766942 2.407523 9.951613 22 C 7.091374 5.398183 5.049642 1.301142 8.877149 23 C 9.195587 7.255111 7.183477 2.306171 7.770789 24 C 9.307859 7.569490 7.258462 1.376668 6.866863 25 C 10.636315 8.983057 8.586943 2.458409 5.391225 26 C 11.812563 10.040198 9.744162 3.736380 4.832168 27 C 13.047314 11.342771 10.980882 4.875602 3.509408 28 C 13.224809 11.694982 11.193740 5.074080 2.595323 29 C 12.193000 10.809219 10.209110 4.227291 3.511381 30 C 10.865994 9.435930 8.869644 2.843753 4.834318 31 C 14.584239 13.101581 12.564394 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177902 33 H 2.148646 3.228254 2.129892 7.348101 14.530733 34 H 5.852536 4.211130 4.460616 4.124734 11.207415 35 H 7.527401 6.992470 6.631721 5.388864 10.716055 36 H 6.043893 4.889518 4.045174 2.564755 9.716884 37 H 10.054817 8.032610 8.076626 3.348709 7.733639 38 H 11.852749 9.950848 9.786002 4.090286 5.633832 39 H 13.956581 12.179328 11.879755 5.838745 3.489606 40 H 12.511711 11.286188 10.589261 4.860620 3.493034 41 H 10.090122 8.811876 8.149828 2.474773 5.651827 42 H 3.932299 3.306860 2.067298 4.960677 12.152905 43 H 4.154915 2.790443 2.084614 5.115212 12.454120 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615591 1.517734 0.000000 15 C 4.680081 4.131110 2.687287 1.565049 0.000000 16 C 5.075390 5.051982 3.896607 2.591104 1.482717 17 C 5.831801 5.769909 4.997885 3.828723 2.454722 18 C 6.420073 5.923759 5.313463 4.369765 2.813793 19 C 5.880953 5.002122 4.510773 3.882129 2.425417 20 C 4.915477 3.924077 3.181874 2.683271 1.472571 21 C 5.488506 4.801287 2.599133 1.471723 1.581688 22 C 6.617466 6.182493 3.884517 2.622742 2.681131 23 C 8.507602 8.410275 6.087729 4.796097 4.887176 24 C 8.803026 8.386415 6.042506 4.837521 4.723855 25 C 10.203481 9.658051 7.322798 6.191117 5.953970 26 C 11.288787 10.873957 8.488791 7.335695 7.193073 27 C 12.581048 12.067116 9.696136 8.585978 8.361297 28 C 12.892435 12.178947 9.888072 8.853125 8.484823 29 C 11.961976 11.113192 8.913050 7.937716 7.470622 30 C 10.597494 9.809865 7.586682 6.568782 6.139934 31 C 14.289507 13.516042 11.248582 10.248155 9.840721 32 H 1.080144 3.134436 4.462588 4.877956 5.452584 33 H 3.148550 1.079562 2.878653 4.062486 4.430540 34 H 5.123558 5.452530 4.160390 2.760434 2.221623 35 H 7.487790 6.976909 6.342147 5.359618 3.797980 36 H 5.964515 4.904566 2.758847 2.181697 2.211475 37 H 9.279816 9.333723 7.032228 5.737961 5.863565 38 H 11.218080 10.984303 8.576764 7.390338 7.387660 39 H 13.432846 13.002692 10.603213 9.479042 9.310669 40 H 12.389245 11.395550 9.305748 8.417705 7.852811 41 H 9.921520 9.004406 6.888204 5.944429 5.410495 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901872 3.177173 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640374 3.725797 4.038880 3.620612 2.644910 22 C 3.104071 4.127124 4.621831 4.560542 3.864022 23 C 4.749567 5.578049 6.285480 6.595039 6.128449 24 C 4.827646 5.531235 5.927208 6.117655 5.736739 25 C 6.067575 6.585388 6.785205 7.002215 6.782396 26 C 7.181509 7.699390 8.009398 8.322485 8.108998 27 C 8.371958 8.778228 8.951780 9.268468 9.156067 28 C 8.607318 8.896307 8.841136 9.080315 9.073107 29 C 7.711434 7.960795 7.756769 7.893884 7.915874 30 C 6.402143 6.756051 6.652925 6.765553 6.684026 31 C 9.965160 10.178236 10.037272 10.281089 10.346903 32 H 5.610203 6.297456 7.014712 6.626625 5.763084 33 H 5.521692 6.145503 6.050635 4.955792 3.930044 34 H 1.082012 2.111381 3.399327 3.844319 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480048 4.378072 4.351446 3.677942 2.713037 37 H 5.576295 6.349209 7.144614 7.560281 7.137607 38 H 7.277507 7.886027 8.378732 8.743502 8.450271 39 H 9.256190 9.672184 9.917152 10.284064 10.163970 40 H 8.173710 8.321208 7.930571 7.993091 8.107865 41 H 5.810708 6.126995 5.869630 5.857366 5.793994 42 H 4.299662 5.241498 5.259021 4.250286 2.948867 43 H 4.684332 5.885546 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217135 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508898 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212488 4.271560 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133963 3.767925 2.485271 1.399635 31 C 8.826464 7.727469 6.624249 5.707286 4.231643 32 H 6.315476 7.332220 9.050943 9.467980 10.897947 33 H 5.015753 6.466230 8.799927 8.613830 9.790026 34 H 2.970569 3.095097 4.331110 4.712709 6.045228 35 H 4.853025 5.237660 6.648673 6.199391 6.863623 36 H 1.085218 2.126520 4.476676 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288648 4.841479 2.741016 2.737981 2.161617 39 H 8.219778 6.866638 5.076041 4.654665 3.404962 40 H 6.946887 6.154676 5.889920 4.632301 3.404502 41 H 4.474342 3.737274 4.031199 2.675347 2.145878 42 H 2.759203 4.155282 6.490846 6.216829 7.364720 43 H 3.071440 4.103666 6.084773 6.131385 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924724 13.243897 13.624968 12.745119 11.370422 33 H 11.060636 12.184814 12.180464 11.044711 9.796924 34 H 7.015364 8.278893 8.687563 7.934757 6.606648 35 H 8.041352 8.861647 8.658183 7.583808 6.612801 36 H 6.244967 7.312048 7.310658 6.236726 4.949910 37 H 2.926048 4.256372 5.285692 5.303283 4.303269 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609152 9.727350 9.769068 8.696813 7.431325 43 H 8.483087 9.704554 9.980971 9.093739 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469371 4.163579 0.000000 34 H 10.076766 5.522951 6.069671 0.000000 35 H 9.764812 8.052915 7.048864 4.189955 0.000000 36 H 8.628123 6.888607 4.887024 3.979841 5.095581 37 H 6.626175 9.743991 9.777927 5.031119 7.448070 38 H 4.584321 11.783608 11.265956 6.951154 8.482848 39 H 2.673877 14.058048 13.157512 9.082842 9.814660 40 H 2.675496 13.214898 11.231983 8.519285 7.681415 41 H 4.599064 10.739688 8.923914 6.167865 5.861609 42 H 11.075940 5.193387 2.573587 4.777061 6.232671 43 H 11.342308 4.808165 3.534783 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585491 2.283913 0.000000 39 H 8.303449 4.712077 2.456258 0.000000 40 H 6.566180 6.320937 4.954723 4.299459 0.000000 41 H 4.166708 4.772104 4.293532 4.954556 2.478842 42 H 2.497741 7.499052 8.825639 10.684808 8.972523 43 H 3.210392 6.966718 8.492528 10.558832 9.547258 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241862 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903567499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562615759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000052 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3451 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3232 3109. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001258 -0.000000245 0.000000175 2 9 -0.000000112 -0.000001695 0.000000092 3 9 -0.000001155 0.000000750 -0.000000145 4 8 0.000001068 0.000000441 -0.000000047 5 1 0.000001077 0.000000551 0.000000157 6 7 0.000000128 0.000001397 0.000000011 7 7 0.000000662 0.000001116 0.000000033 8 7 0.000000271 0.000001299 -0.000000002 9 7 0.000000114 0.000000108 -0.000000149 10 7 -0.000000889 -0.000001101 -0.000000005 11 6 0.000000626 0.000001069 -0.000000020 12 6 -0.000000248 0.000001624 -0.000000128 13 6 0.000000272 0.000001386 -0.000000004 14 6 0.000000184 0.000000331 0.000000060 15 6 0.000000068 0.000000395 0.000000161 16 6 0.000000051 -0.000000733 -0.000000029 17 6 -0.000000792 -0.000001250 -0.000000092 18 6 -0.000001096 -0.000000707 -0.000000009 19 6 -0.000001311 -0.000000687 -0.000000005 20 6 -0.000001150 0.000000329 -0.000000165 21 6 0.000000059 0.000000560 -0.000000172 22 6 0.000000303 0.000000116 -0.000000006 23 6 0.000001068 -0.000000702 0.000000058 24 6 0.000000398 -0.000000480 0.000000047 25 6 0.000000213 -0.000000549 0.000000010 26 6 0.000000480 -0.000000851 0.000000221 27 6 0.000000332 -0.000001005 0.000000018 28 6 -0.000000371 -0.000000787 0.000000038 29 6 -0.000000778 -0.000000555 -0.000000053 30 6 -0.000000420 -0.000000211 0.000000098 31 6 -0.000000576 -0.000001016 -0.000000173 32 1 0.000000939 0.000000888 0.000000083 33 1 -0.000000669 0.000001791 -0.000000058 34 1 0.000000517 -0.000000757 0.000000041 35 1 -0.000001543 -0.000001465 -0.000000050 36 1 -0.000000419 0.000000698 -0.000000021 37 1 0.000001563 -0.000000749 0.000000077 38 1 0.000001152 -0.000000769 0.000000101 39 1 0.000000694 -0.000001078 0.000000005 40 1 -0.000001324 -0.000000537 -0.000000082 41 1 -0.000000850 -0.000000243 -0.000000026 42 1 -0.000000318 0.000001540 -0.000000057 43 1 0.000000523 0.000001784 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 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 0.000000226 RMS 0.000000067 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= 2.91D-11 DEPred=-4.45D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00334 0.00421 0.00670 0.01071 0.01342 Eigenvalues --- 0.01372 0.01555 0.01582 0.01750 0.01830 Eigenvalues --- 0.01906 0.01962 0.02052 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02294 0.02380 0.02399 Eigenvalues --- 0.02482 0.02535 0.02639 0.02681 0.03144 Eigenvalues --- 0.03629 0.04305 0.04784 0.05499 0.05624 Eigenvalues --- 0.05881 0.06266 0.06777 0.06932 0.07424 Eigenvalues --- 0.08232 0.08696 0.09302 0.10599 0.12318 Eigenvalues --- 0.13174 0.15369 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16049 0.16091 0.16249 Eigenvalues --- 0.16841 0.17605 0.19518 0.21115 0.21221 Eigenvalues --- 0.22017 0.22618 0.22920 0.23603 0.23896 Eigenvalues --- 0.24038 0.24726 0.24808 0.24976 0.25024 Eigenvalues --- 0.25682 0.25765 0.25981 0.27229 0.28040 Eigenvalues --- 0.29501 0.30220 0.31074 0.31963 0.33162 Eigenvalues --- 0.33440 0.33893 0.34406 0.34975 0.35031 Eigenvalues --- 0.35213 0.35332 0.35397 0.35420 0.35457 Eigenvalues --- 0.35497 0.35617 0.35667 0.35863 0.36030 Eigenvalues --- 0.36080 0.36665 0.37822 0.40975 0.42483 Eigenvalues --- 0.42590 0.44106 0.44706 0.45898 0.46634 Eigenvalues --- 0.47438 0.47735 0.48387 0.49720 0.50499 Eigenvalues --- 0.51657 0.52014 0.52802 0.53071 0.54600 Eigenvalues --- 0.55075 0.56684 0.58316 0.59142 0.61472 Eigenvalues --- 0.64295 0.69012 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.05218702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.33970475D-03 Quartic linear search produced a step of -0.73943. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 0.00000 2.06603 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98896 R26 2.54346 0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 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2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 -0.00000 0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 -0.00000 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D94 -0.00704 -0.00000 -0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.911505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678181 5.265780 7.283566 2 9 0 -1.111017 8.030010 3.892784 3 9 0 3.897586 9.709773 3.962297 4 8 0 3.114816 5.645536 4.846763 5 1 0 3.305224 5.419892 3.914583 6 7 0 5.271696 7.433078 0.934576 7 7 0 4.407527 6.016286 2.458074 8 7 0 4.979575 7.079151 3.073176 9 7 0 2.051275 7.512395 8.467066 10 7 0 -0.486774 9.388460 15.400584 11 6 0 4.606373 6.279128 1.178538 12 6 0 5.483539 7.910201 2.148493 13 6 0 4.950065 7.183756 4.521713 14 6 0 3.545544 6.938747 5.042107 15 6 0 2.435117 8.036279 4.933708 16 6 0 1.072688 7.564834 4.587327 17 6 0 0.123244 8.443643 4.216099 18 6 0 0.363703 9.863865 4.398354 19 6 0 1.651385 10.255471 4.347546 20 6 0 2.672410 9.404201 4.442843 21 6 0 3.087077 7.561461 6.294307 22 6 0 2.307755 6.889518 7.353866 23 6 0 1.028141 5.482499 8.855840 24 6 0 1.325789 6.727928 9.335109 25 6 0 0.937903 7.282067 10.646774 26 6 0 0.400852 6.469994 11.652982 27 6 0 0.030704 7.006956 12.875391 28 6 0 0.199840 8.375817 13.111738 29 6 0 0.742300 9.196083 12.116963 30 6 0 1.107092 8.648736 10.896915 31 6 0 -0.179924 8.936377 14.377796 32 1 0 4.258746 5.613529 0.402107 33 1 0 5.981533 8.834235 2.400717 34 1 0 0.846883 6.508621 4.651953 35 1 0 -0.458164 10.489149 4.741369 36 1 0 3.722793 8.338674 6.706017 37 1 0 0.461503 4.693810 9.328496 38 1 0 0.278798 5.404576 11.491285 39 1 0 -0.383050 6.371471 13.650050 40 1 0 0.873969 10.256038 12.302685 41 1 0 1.528074 9.277145 10.121270 42 1 0 5.324956 8.165704 4.797656 43 1 0 5.599275 6.415120 4.949516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975421 5.283232 0.000000 4 O 2.854145 4.945044 4.232379 0.000000 5 H 3.744471 5.129950 4.330848 0.977819 0.000000 6 N 7.610532 7.060195 4.029716 4.811719 4.098826 7 N 5.594458 6.047133 4.020519 2.741239 1.921504 8 N 5.649328 6.218618 2.980169 2.945877 2.502910 9 N 2.566544 5.584986 5.341374 4.209855 5.164887 10 N 9.357858 11.604505 12.253990 11.762826 12.730161 11 C 6.846353 6.566679 4.474485 4.010244 3.149161 12 C 6.916840 6.822395 3.007256 4.245022 3.750436 13 C 4.691661 6.152106 2.793102 2.416592 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710855 3.695758 2.425497 2.487007 2.939589 16 C 3.594715 2.338236 3.601593 2.814481 3.168214 17 C 4.682520 1.341278 3.989129 4.144472 4.399884 18 C 5.585220 2.406954 3.564017 5.056085 5.351213 19 C 5.789468 3.576360 2.343421 4.862340 5.128886 20 C 5.117101 4.062670 1.351057 3.806106 4.068689 21 C 2.869454 4.859099 3.272681 2.401443 3.208893 22 C 1.742937 4.996780 4.688725 2.912801 3.870842 23 C 1.715099 5.974758 7.074625 4.522554 5.441052 24 C 2.543793 6.103470 6.661280 4.951509 5.917028 25 C 3.990563 7.097456 7.702968 6.407598 7.375249 26 C 4.708874 8.058540 9.048201 7.373598 8.331921 27 C 6.083945 9.112486 10.084704 8.707703 9.671470 28 C 6.769447 9.318103 9.958165 9.179398 10.147343 29 C 6.299594 8.510677 8.758898 8.431550 9.386546 30 C 4.982652 7.372969 7.549940 7.046596 8.000636 31 C 8.200850 10.565222 11.211907 10.607806 11.575438 32 H 7.357631 6.845332 5.439173 4.589615 3.644748 33 H 7.422595 7.292278 2.747350 4.936498 4.594797 34 H 3.026730 2.593132 4.475465 2.434418 2.787919 35 H 6.189532 2.682103 4.492987 6.019791 6.367420 36 H 3.735863 5.601363 3.072208 3.328581 4.060265 37 H 2.447283 6.568868 8.109417 5.294506 6.158279 38 H 4.436489 8.158535 9.397660 7.228467 8.158793 39 H 6.782577 9.923957 11.104984 9.500522 10.454099 40 H 7.123271 8.923105 8.888349 9.048144 9.982964 41 H 4.915907 6.878531 6.613222 6.597482 7.520614 42 H 5.280935 6.500689 2.262600 3.352369 3.521168 43 H 4.705714 6.982304 3.837328 2.602951 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625576 6.152779 0.000000 10 N 15.692319 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906811 12.360007 14 C 4.482831 2.875966 2.439846 3.780510 11.382387 15 C 4.939948 3.754935 3.294229 3.592549 10.950860 16 C 5.567011 4.248867 4.218093 4.001594 11.076283 17 C 6.188391 5.228556 5.172240 4.759752 11.240885 18 C 6.480345 5.909405 5.551306 4.993168 11.045288 19 C 5.720220 5.397881 4.773875 4.965362 11.291283 20 C 4.790569 4.292774 3.550332 4.489890 11.404069 21 C 5.789280 4.341411 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183476 2.306171 7.770790 24 C 9.307866 7.569489 7.258465 1.376669 6.866863 25 C 10.636322 8.983057 8.586948 2.458409 5.391225 26 C 11.812573 10.040201 9.744170 3.736382 4.832168 27 C 13.047323 11.342774 10.980891 4.875603 3.509408 28 C 13.224816 11.694981 11.193746 5.074080 2.595323 29 C 12.193006 10.809216 10.209113 4.227289 3.511381 30 C 10.866000 9.435927 8.869646 2.843751 4.834319 31 C 14.584246 13.101581 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177898 33 H 2.148646 3.228254 2.129892 7.348114 14.530750 34 H 5.852562 4.211139 4.460627 4.124707 11.207371 35 H 7.527452 6.992488 6.631739 5.388800 10.715932 36 H 6.043900 4.889516 4.045174 2.564762 9.716893 37 H 10.054822 8.032606 8.076624 3.348709 7.733642 38 H 11.852761 9.950854 9.786014 4.090290 5.633831 39 H 13.956591 12.179332 11.879765 5.838747 3.489606 40 H 12.511715 11.286182 10.589261 4.860618 3.493035 41 H 10.090126 8.811869 8.149827 2.474768 5.651828 42 H 3.932298 3.306860 2.067297 4.960683 12.152918 43 H 4.154911 2.790451 2.084614 5.115220 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680090 4.131125 2.687284 1.565048 0.000000 16 C 5.075413 5.052009 3.896610 2.591105 1.482717 17 C 5.831839 5.769949 4.997891 3.828725 2.454723 18 C 6.420109 5.923799 5.313465 4.369764 2.813792 19 C 5.880976 5.002152 4.510771 3.882127 2.425414 20 C 4.915484 3.924095 3.181872 2.683271 1.472572 21 C 5.488510 4.801294 2.599130 1.471724 1.581687 22 C 6.617470 6.182500 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087726 4.796096 4.887176 24 C 8.803028 8.386423 6.042510 4.837522 4.723846 25 C 10.203482 9.658060 7.322805 6.191118 5.953957 26 C 11.288791 10.873969 8.488803 7.335699 7.193060 27 C 12.581052 12.067129 9.696149 8.585982 8.361282 28 C 12.892436 12.178958 9.888082 8.853126 8.484806 29 C 11.961975 11.113201 8.913056 7.937715 7.470604 30 C 10.597493 9.809873 7.586686 6.568781 6.139918 31 C 14.289508 13.516053 11.248592 10.248157 9.840702 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878651 4.062494 4.430558 34 H 5.123578 5.452552 4.160393 2.760435 2.221624 35 H 7.487828 6.976948 6.342145 5.359615 3.797978 36 H 5.964517 4.904573 2.758843 2.181698 2.211477 37 H 9.279817 9.333727 7.032224 5.737960 5.863567 38 H 11.218088 10.984318 8.576779 7.390345 7.387651 39 H 13.432851 13.002706 10.603228 9.479047 9.310653 40 H 12.389242 11.395556 9.305751 8.417703 7.852792 41 H 9.921517 9.004411 6.888203 5.944425 5.410479 42 H 4.144098 2.666176 1.086697 2.175198 2.895933 43 H 3.901875 3.177167 1.093293 2.121455 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725788 4.038869 3.620605 2.644912 22 C 3.104058 4.127102 4.621810 4.560528 3.864021 23 C 4.749558 5.578029 6.285461 6.595029 6.128451 24 C 4.827619 5.531189 5.927163 6.117627 5.736732 25 C 6.067538 6.585325 6.785141 7.002175 6.782384 26 C 7.181470 7.699323 8.009329 8.322443 8.108985 27 C 8.371915 8.778153 8.951702 9.268419 9.156051 28 C 8.607272 8.896227 8.841052 9.080261 9.073088 29 C 7.711390 7.960719 7.756687 7.893831 7.915855 30 C 6.402103 6.755984 6.652853 6.765507 6.684010 31 C 9.965111 10.178152 10.037182 10.281032 10.346882 32 H 5.610226 6.297496 7.014750 6.626647 5.763090 33 H 5.521721 6.145545 6.050678 4.955829 3.930068 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351436 3.677937 2.713044 37 H 5.576290 6.349195 7.144602 7.560275 7.137612 38 H 7.277472 7.885965 8.378671 8.743465 8.450261 39 H 9.256146 9.672107 9.917073 10.284015 10.163953 40 H 8.173666 8.321132 7.930487 7.993035 8.107844 41 H 5.810672 6.126934 5.869563 5.857322 5.793978 42 H 4.299658 5.241494 5.259013 4.250276 2.948859 43 H 4.684337 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031937 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332222 9.050944 9.467980 10.897946 33 H 5.015763 6.466240 8.799934 8.613842 9.790040 34 H 2.970567 3.095087 4.331102 4.712684 6.045195 35 H 4.853010 5.237632 6.648647 6.199332 6.863540 36 H 1.085218 2.126521 4.476675 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741014 2.737982 2.161618 39 H 8.219781 6.866639 5.076040 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031202 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216833 7.364728 43 H 3.071433 4.103664 6.084769 6.131391 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243897 13.624966 12.745115 11.370418 33 H 11.060652 12.184831 12.180480 11.044724 9.796937 34 H 7.015328 8.278853 8.687522 7.934718 6.606614 35 H 8.041262 8.861545 8.658073 7.583701 6.612707 36 H 6.244975 7.312057 7.310666 6.236732 4.949915 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727364 9.769080 8.696819 7.431329 43 H 8.483105 9.704574 9.980987 9.093748 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076723 5.522970 6.069694 0.000000 35 H 9.764694 8.052956 7.048907 4.189957 0.000000 36 H 8.628131 6.888610 4.887033 3.979840 5.095565 37 H 6.626178 9.743991 9.777933 5.031114 7.448052 38 H 4.584320 11.783612 11.265974 6.951121 8.482768 39 H 2.673877 14.058049 13.157531 9.082802 9.814556 40 H 2.675496 13.214892 11.231995 8.519247 7.681303 41 H 4.599064 10.739684 8.923923 6.167834 5.861522 42 H 11.075952 5.193386 2.573586 4.777059 6.232659 43 H 11.342325 4.808170 3.534772 4.762617 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585501 2.283905 0.000000 39 H 8.303459 4.712074 2.456257 0.000000 40 H 6.566185 6.320942 4.954723 4.299459 0.000000 41 H 4.166711 4.772109 4.293533 4.954556 2.478842 42 H 2.497736 7.499049 8.825656 10.684825 8.972527 43 H 3.210380 6.966712 8.492551 10.558855 9.547265 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910146966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569195133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000024 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000033 -0.000023 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2628 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2675 2470. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001128 -0.000000169 -0.000000008 2 9 -0.000000322 -0.000001775 -0.000000001 3 9 -0.000001112 0.000000870 0.000000023 4 8 0.000001005 0.000000397 -0.000000027 5 1 0.000001116 0.000000515 0.000000138 6 7 0.000000024 0.000001418 0.000000049 7 7 0.000000789 0.000001004 0.000000038 8 7 0.000000271 0.000001316 0.000000016 9 7 0.000000331 -0.000000060 0.000000089 10 7 -0.000000889 -0.000001059 0.000000117 11 6 0.000000677 0.000001091 -0.000000044 12 6 -0.000000307 0.000001658 -0.000000124 13 6 0.000000252 0.000001362 -0.000000012 14 6 0.000000352 0.000000634 0.000000018 15 6 -0.000000479 0.000000197 0.000000073 16 6 0.000000146 -0.000000656 0.000000101 17 6 -0.000000285 -0.000001283 -0.000000072 18 6 -0.000001391 -0.000000953 -0.000000017 19 6 -0.000001242 -0.000000317 -0.000000156 20 6 -0.000000960 -0.000000043 -0.000000090 21 6 -0.000000039 0.000000531 -0.000000142 22 6 0.000000372 0.000000017 -0.000000010 23 6 0.000001033 -0.000000597 0.000000051 24 6 0.000000434 -0.000000366 0.000000067 25 6 0.000000188 -0.000000532 -0.000000010 26 6 0.000000629 -0.000000823 0.000000180 27 6 0.000000371 -0.000000823 0.000000095 28 6 -0.000000403 -0.000000707 0.000000173 29 6 -0.000000844 -0.000000650 0.000000061 30 6 -0.000000567 -0.000000274 0.000000045 31 6 -0.000000465 -0.000001193 -0.000000532 32 1 0.000000958 0.000000883 0.000000091 33 1 -0.000000698 0.000001799 -0.000000067 34 1 0.000000528 -0.000000601 0.000000087 35 1 -0.000001532 -0.000001409 -0.000000105 36 1 -0.000000489 0.000000818 -0.000000059 37 1 0.000001507 -0.000000756 0.000000068 38 1 0.000001178 -0.000000791 0.000000097 39 1 0.000000733 -0.000001087 0.000000009 40 1 -0.000001347 -0.000000559 -0.000000104 41 1 -0.000000880 -0.000000241 -0.000000044 42 1 -0.000000270 0.000001502 -0.000000037 43 1 0.000000502 0.000001712 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000061 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 147 189 DE= -2.55D-11 DEPred=-1.91D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00334 0.00427 0.00664 0.01072 0.01342 Eigenvalues --- 0.01372 0.01553 0.01581 0.01749 0.01830 Eigenvalues --- 0.01906 0.01962 0.02053 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02168 0.02204 0.02212 Eigenvalues --- 0.02223 0.02252 0.02293 0.02379 0.02394 Eigenvalues --- 0.02482 0.02535 0.02640 0.02679 0.03125 Eigenvalues --- 0.03624 0.04313 0.04784 0.05497 0.05624 Eigenvalues --- 0.05881 0.06265 0.06788 0.06931 0.07427 Eigenvalues --- 0.08233 0.08691 0.09299 0.10607 0.12309 Eigenvalues --- 0.13163 0.15360 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16019 0.16048 0.16090 0.16250 Eigenvalues --- 0.16838 0.17604 0.19520 0.21097 0.21208 Eigenvalues --- 0.22017 0.22618 0.22919 0.23601 0.23895 Eigenvalues --- 0.24042 0.24723 0.24810 0.24975 0.25023 Eigenvalues --- 0.25671 0.25757 0.25981 0.27239 0.28050 Eigenvalues --- 0.29532 0.30215 0.31077 0.31891 0.33165 Eigenvalues --- 0.33451 0.33893 0.34399 0.34976 0.35032 Eigenvalues --- 0.35213 0.35332 0.35398 0.35419 0.35456 Eigenvalues --- 0.35484 0.35620 0.35668 0.35857 0.36034 Eigenvalues --- 0.36080 0.36669 0.37776 0.40906 0.42461 Eigenvalues --- 0.42586 0.44006 0.44736 0.45898 0.46634 Eigenvalues --- 0.47475 0.47716 0.48393 0.49734 0.50503 Eigenvalues --- 0.51517 0.52011 0.52787 0.53060 0.54600 Eigenvalues --- 0.55025 0.56681 0.58308 0.59134 0.61463 Eigenvalues --- 0.64297 0.69022 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.08673513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34174737D-03 Quartic linear search produced a step of -0.23922. Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 -0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 -0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 -0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 -0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 -0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 0.00000 1.90889 A6 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 0.00000 2.27887 A8 1.95040 0.00000 -0.00000 0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 -0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 -0.00000 0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 -0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 0.00000 1.88733 A17 1.90446 0.00000 -0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 0.00000 1.95849 A19 1.87744 0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 0.00000 1.90823 A21 1.97408 -0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 -0.00000 0.00000 -0.00000 2.01180 A23 2.00494 0.00000 -0.00000 0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-1.321862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678169 5.265786 7.283562 2 9 0 -1.111014 8.030007 3.892765 3 9 0 3.897588 9.709774 3.962302 4 8 0 3.114815 5.645537 4.846764 5 1 0 3.305225 5.419892 3.914585 6 7 0 5.271697 7.433078 0.934580 7 7 0 4.407530 6.016285 2.458078 8 7 0 4.979576 7.079151 3.073180 9 7 0 2.051273 7.512395 8.467067 10 7 0 -0.486762 9.388454 15.400592 11 6 0 4.606376 6.279127 1.178542 12 6 0 5.483539 7.910202 2.148498 13 6 0 4.950064 7.183756 4.521717 14 6 0 3.545542 6.938748 5.042109 15 6 0 2.435115 8.036280 4.933706 16 6 0 1.072688 7.564834 4.587321 17 6 0 0.123246 8.443642 4.216085 18 6 0 0.363703 9.863864 4.398338 19 6 0 1.651385 10.255471 4.347536 20 6 0 2.672409 9.404201 4.442841 21 6 0 3.087072 7.561463 6.294307 22 6 0 2.307749 6.889521 7.353865 23 6 0 1.028131 5.482503 8.855837 24 6 0 1.325786 6.727929 9.335109 25 6 0 0.937903 7.282067 10.646776 26 6 0 0.400857 6.469993 11.652985 27 6 0 0.030712 7.006953 12.875396 28 6 0 0.199846 8.375815 13.111743 29 6 0 0.742301 9.196082 12.116967 30 6 0 1.107090 8.648736 10.896917 31 6 0 -0.179915 8.936373 14.377802 32 1 0 4.258750 5.613527 0.402111 33 1 0 5.981532 8.834236 2.400722 34 1 0 0.846882 6.508622 4.651949 35 1 0 -0.458167 10.489148 4.741346 36 1 0 3.722786 8.338677 6.706017 37 1 0 0.461490 4.693816 9.328492 38 1 0 0.278804 5.404574 11.491288 39 1 0 -0.383038 6.371467 13.650056 40 1 0 0.873967 10.256037 12.302689 41 1 0 1.528068 9.277147 10.121272 42 1 0 5.324956 8.165704 4.797660 43 1 0 5.599273 6.415119 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188253 0.000000 3 F 5.975418 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129946 4.330849 0.977819 0.000000 6 N 7.610531 7.060183 4.029717 4.811718 4.098824 7 N 5.594459 6.047127 4.020521 2.741239 1.921504 8 N 5.649328 6.218612 2.980170 2.945876 2.502909 9 N 2.566544 5.585000 5.341372 4.209855 5.164887 10 N 9.357857 11.604531 12.253989 11.762826 12.730161 11 C 6.846352 6.566669 4.474488 4.010243 3.149161 12 C 6.916840 6.822386 3.007255 4.245021 3.750435 13 C 4.691662 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487007 2.939590 16 C 3.594711 2.338236 3.601593 2.814480 3.168213 17 C 4.682518 1.341278 3.989130 4.144470 4.399882 18 C 5.585218 2.406954 3.564017 5.056084 5.351211 19 C 5.789467 3.576360 2.343421 4.862340 5.128885 20 C 5.117099 4.062670 1.351057 3.806105 4.068689 21 C 2.869454 4.859101 3.272678 2.401442 3.208893 22 C 1.742937 4.996785 4.688722 2.912801 3.870842 23 C 1.715099 5.974764 7.074623 4.522554 5.441052 24 C 2.543793 6.103483 6.661278 4.951509 5.917028 25 C 3.990563 7.097474 7.702966 6.407598 7.375249 26 C 4.708875 8.058561 9.048200 7.373598 8.331921 27 C 6.083945 9.112510 10.084702 8.707702 9.671470 28 C 6.769447 9.318127 9.958163 9.179398 10.147343 29 C 6.299594 8.510699 8.758897 8.431550 9.386546 30 C 4.982652 7.372988 7.549938 7.046596 8.000637 31 C 8.200849 10.565247 11.211905 10.607805 11.575437 32 H 7.357629 6.845321 5.439176 4.589614 3.644748 33 H 7.422594 7.292269 2.747348 4.936497 4.594796 34 H 3.026726 2.593132 4.475466 2.434417 2.787918 35 H 6.189532 2.682102 4.492987 6.019791 6.367418 36 H 3.735864 5.601365 3.072203 3.328581 4.060265 37 H 2.447283 6.568871 8.109414 5.294506 6.158279 38 H 4.436490 8.158556 9.397657 7.228466 8.158792 39 H 6.782577 9.923983 11.104982 9.500521 10.454098 40 H 7.123270 8.923126 8.888349 9.048145 9.982965 41 H 4.915907 6.878546 6.613221 6.597483 7.520616 42 H 5.280937 6.500689 2.262598 3.352369 3.521167 43 H 4.705717 6.982302 3.837327 2.602950 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625576 6.152778 0.000000 10 N 15.692318 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201599 14.609850 13 C 3.610147 2.432271 1.452609 4.906809 12.360003 14 C 4.482830 2.875966 2.439846 3.780509 11.382386 15 C 4.939946 3.754936 3.294228 3.592552 10.950864 16 C 5.567006 4.248865 4.218090 4.001601 11.076295 17 C 6.188382 5.228551 5.172235 4.759764 11.240906 18 C 6.480335 5.909401 5.551302 4.993181 11.045311 19 C 5.720213 5.397878 4.773872 4.965371 11.291299 20 C 4.790565 4.292774 3.550331 4.489893 11.404075 21 C 5.789279 4.341411 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195592 7.255108 7.183476 2.306171 7.770789 24 C 9.307865 7.569488 7.258464 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391224 26 C 11.812571 10.040200 9.744168 3.736382 4.832167 27 C 13.047322 11.342773 10.980889 4.875603 3.509407 28 C 13.224815 11.694981 11.193744 5.074080 2.595322 29 C 12.193006 10.809216 10.209113 4.227290 3.511381 30 C 10.865999 9.435927 8.869646 2.843752 4.834318 31 C 14.584245 13.101580 12.564398 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348112 14.530747 34 H 5.852558 4.211138 4.460625 4.124712 11.207380 35 H 7.527441 6.992484 6.631735 5.388817 10.715963 36 H 6.043899 4.889516 4.045174 2.564760 9.716891 37 H 10.054820 8.032606 8.076624 3.348709 7.733641 38 H 11.852759 9.950852 9.786011 4.090289 5.633831 39 H 13.956589 12.179330 11.879763 5.838747 3.489605 40 H 12.511715 11.286184 10.589262 4.860619 3.493034 41 H 10.090126 8.811871 8.149828 2.474770 5.651827 42 H 3.932298 3.306859 2.067297 4.960681 12.152915 43 H 4.154912 2.790450 2.084614 5.115217 12.454133 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680088 4.131123 2.687285 1.565048 0.000000 16 C 5.075408 5.052004 3.896610 2.591105 1.482717 17 C 5.831831 5.769941 4.997889 3.828725 2.454722 18 C 6.420101 5.923791 5.313465 4.369765 2.813793 19 C 5.880970 5.002146 4.510771 3.882127 2.425415 20 C 4.915482 3.924091 3.181872 2.683271 1.472571 21 C 5.488509 4.801293 2.599130 1.471723 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507603 8.410279 6.087727 4.796096 4.887176 24 C 8.803027 8.386422 6.042509 4.837522 4.723848 25 C 10.203482 9.658059 7.322803 6.191118 5.953961 26 C 11.288791 10.873966 8.488800 7.335698 7.193064 27 C 12.581051 12.067126 9.696145 8.585981 8.361286 28 C 12.892436 12.178956 9.888080 8.853126 8.484810 29 C 11.961975 11.113200 8.913055 7.937716 7.470608 30 C 10.597494 9.809872 7.586685 6.568782 6.139922 31 C 14.289507 13.516051 11.248589 10.248156 9.840706 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062493 4.430555 34 H 5.123575 5.452548 4.160393 2.760435 2.221623 35 H 7.487820 6.976940 6.342146 5.359616 3.797979 36 H 5.964517 4.904572 2.758843 2.181698 2.211476 37 H 9.279816 9.333726 7.032225 5.737960 5.863566 38 H 11.218086 10.984315 8.576775 7.390344 7.387654 39 H 13.432850 13.002703 10.603224 9.479046 9.310657 40 H 12.389243 11.395556 9.305751 8.417704 7.852796 41 H 9.921518 9.004411 6.888204 5.944426 5.410482 42 H 4.144098 2.666176 1.086697 2.175198 2.895935 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127107 4.621815 4.560532 3.864022 23 C 4.749560 5.578033 6.285466 6.595032 6.128451 24 C 4.827625 5.531200 5.927175 6.117634 5.736734 25 C 6.067547 6.585340 6.785157 7.002186 6.782388 26 C 7.181479 7.699340 8.009348 8.322455 8.108990 27 C 8.371925 8.778172 8.951723 9.268433 9.156056 28 C 8.607283 8.896246 8.841073 9.080275 9.073093 29 C 7.711400 7.960736 7.756707 7.893845 7.915860 30 C 6.402112 6.755999 6.652871 6.765519 6.684015 31 C 9.965122 10.178172 10.037204 10.281046 10.346887 32 H 5.610221 6.297488 7.014741 6.626642 5.763088 33 H 5.521716 6.145537 6.050670 4.955822 3.930064 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351439 3.677939 2.713043 37 H 5.576291 6.349198 7.144605 7.560277 7.137611 38 H 7.277481 7.885981 8.378688 8.743475 8.450265 39 H 9.256157 9.672127 9.917094 10.284028 10.163959 40 H 8.173675 8.321149 7.930507 7.993049 8.107850 41 H 5.810679 6.126947 5.869578 5.857333 5.793983 42 H 4.299659 5.241494 5.259014 4.250278 2.948860 43 H 4.684336 5.885550 6.293555 5.540443 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050943 9.467980 10.897946 33 H 5.015761 6.466238 8.799933 8.613840 9.790038 34 H 2.970567 3.095088 4.331103 4.712689 6.045202 35 H 4.853014 5.237639 6.648655 6.199348 6.863562 36 H 1.085218 2.126521 4.476675 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154674 5.889922 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216832 7.364727 43 H 3.071434 4.103664 6.084769 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370419 33 H 11.060649 12.184828 12.180477 11.044723 9.796935 34 H 7.015337 8.278862 8.687531 7.934726 6.606620 35 H 8.041287 8.861572 8.658101 7.583728 6.612730 36 H 6.244973 7.312055 7.310665 6.236731 4.949914 37 H 2.926047 4.256372 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769077 8.696819 7.431329 43 H 8.483099 9.704568 9.980982 9.093746 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076732 5.522967 6.069690 0.000000 35 H 9.764723 8.052947 7.048899 4.189957 0.000000 36 H 8.628129 6.888609 4.887032 3.979840 5.095570 37 H 6.626177 9.743990 9.777932 5.031114 7.448057 38 H 4.584320 11.783611 11.265970 6.951129 8.482791 39 H 2.673876 14.058049 13.157527 9.082811 9.814584 40 H 2.675495 13.214894 11.231994 8.519254 7.681330 41 H 4.599063 10.739685 8.923923 6.167839 5.861542 42 H 11.075949 5.193386 2.573586 4.777059 6.232661 43 H 11.342320 4.808169 3.534774 4.762616 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585498 2.283908 0.000000 39 H 8.303456 4.712076 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299458 0.000000 41 H 4.166711 4.772108 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825652 10.684821 8.972527 43 H 3.210382 6.966713 8.492544 10.558848 9.547263 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908604612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567652815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000009 0.000006 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3422 2680. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001203 -0.000000294 0.000000101 2 9 -0.000000171 -0.000001736 0.000000090 3 9 -0.000001042 0.000000819 -0.000000120 4 8 0.000000991 0.000000417 0.000000007 5 1 0.000001079 0.000000494 0.000000089 6 7 0.000000091 0.000001407 0.000000002 7 7 0.000000710 0.000001031 0.000000015 8 7 0.000000290 0.000001311 0.000000026 9 7 0.000000042 0.000000033 0.000000019 10 7 -0.000000874 -0.000001101 -0.000000054 11 6 0.000000606 0.000001098 0.000000019 12 6 -0.000000251 0.000001609 -0.000000120 13 6 0.000000184 0.000001399 -0.000000052 14 6 0.000000354 0.000000571 0.000000026 15 6 -0.000000158 0.000000087 0.000000099 16 6 -0.000000024 -0.000000641 -0.000000054 17 6 -0.000000589 -0.000001187 -0.000000101 18 6 -0.000001134 -0.000000871 0.000000068 19 6 -0.000001469 -0.000000436 -0.000000107 20 6 -0.000001070 0.000000262 -0.000000119 21 6 0.000000009 0.000000500 -0.000000142 22 6 0.000000390 0.000000050 0.000000099 23 6 0.000001095 -0.000000517 0.000000060 24 6 0.000000471 -0.000000388 0.000000042 25 6 0.000000193 -0.000000524 -0.000000010 26 6 0.000000646 -0.000000797 0.000000053 27 6 0.000000299 -0.000001018 -0.000000008 28 6 -0.000000359 -0.000000816 -0.000000018 29 6 -0.000000722 -0.000000526 -0.000000108 30 6 -0.000000515 -0.000000404 -0.000000042 31 6 -0.000000652 -0.000000936 0.000000104 32 1 0.000000951 0.000000885 0.000000060 33 1 -0.000000660 0.000001814 -0.000000055 34 1 0.000000513 -0.000000774 0.000000067 35 1 -0.000001492 -0.000001461 -0.000000042 36 1 -0.000000430 0.000000857 -0.000000027 37 1 0.000001534 -0.000000792 0.000000105 38 1 0.000001156 -0.000000812 0.000000080 39 1 0.000000651 -0.000001104 0.000000055 40 1 -0.000001310 -0.000000495 -0.000000059 41 1 -0.000000810 -0.000000248 -0.000000021 42 1 -0.000000264 0.000001556 -0.000000010 43 1 0.000000538 0.000001678 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000058 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 147 190 DE= 4.09D-12 DEPred=-1.32D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00337 0.00654 0.01072 0.01348 Eigenvalues --- 0.01374 0.01562 0.01579 0.01764 0.01831 Eigenvalues --- 0.01906 0.01960 0.02051 0.02081 0.02106 Eigenvalues --- 0.02140 0.02164 0.02167 0.02203 0.02212 Eigenvalues --- 0.02224 0.02252 0.02298 0.02383 0.02409 Eigenvalues --- 0.02480 0.02536 0.02638 0.02676 0.03097 Eigenvalues --- 0.03629 0.04243 0.04874 0.05521 0.05627 Eigenvalues --- 0.05881 0.06266 0.06771 0.06928 0.07421 Eigenvalues --- 0.08233 0.08746 0.09311 0.10595 0.12326 Eigenvalues --- 0.13173 0.15374 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16053 0.16092 0.16257 Eigenvalues --- 0.16841 0.17611 0.19520 0.21130 0.21306 Eigenvalues --- 0.22017 0.22617 0.22918 0.23637 0.23896 Eigenvalues --- 0.24040 0.24737 0.24815 0.24983 0.25028 Eigenvalues --- 0.25712 0.25834 0.25981 0.27238 0.28044 Eigenvalues --- 0.29633 0.30219 0.31086 0.32025 0.33166 Eigenvalues --- 0.33442 0.33892 0.34411 0.34976 0.35031 Eigenvalues --- 0.35213 0.35332 0.35398 0.35421 0.35458 Eigenvalues --- 0.35499 0.35619 0.35668 0.35886 0.36032 Eigenvalues --- 0.36079 0.36667 0.37918 0.41051 0.42538 Eigenvalues --- 0.42615 0.44098 0.44740 0.45899 0.46633 Eigenvalues --- 0.47466 0.47731 0.48392 0.49795 0.50506 Eigenvalues --- 0.51819 0.52092 0.52831 0.53166 0.54601 Eigenvalues --- 0.55375 0.56703 0.58332 0.59455 0.61508 Eigenvalues --- 0.64308 0.69074 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.79417495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65106 0.34894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.928670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678178 5.265782 7.283565 2 9 0 -1.111016 8.030008 3.892784 3 9 0 3.897588 9.709772 3.962299 4 8 0 3.114817 5.645535 4.846763 5 1 0 3.305224 5.419892 3.914583 6 7 0 5.271694 7.433081 0.934576 7 7 0 4.407525 6.016288 2.458073 8 7 0 4.979575 7.079152 3.073176 9 7 0 2.051280 7.512393 8.467068 10 7 0 -0.486779 9.388461 15.400582 11 6 0 4.606370 6.279131 1.178537 12 6 0 5.483538 7.910203 2.148494 13 6 0 4.950065 7.183755 4.521713 14 6 0 3.545545 6.938747 5.042108 15 6 0 2.435117 8.036279 4.933709 16 6 0 1.072689 7.564834 4.587328 17 6 0 0.123245 8.443642 4.216098 18 6 0 0.363704 9.863864 4.398351 19 6 0 1.651386 10.255470 4.347543 20 6 0 2.672411 9.404200 4.442842 21 6 0 3.087077 7.561461 6.294308 22 6 0 2.307756 6.889518 7.353867 23 6 0 1.028139 5.482500 8.855839 24 6 0 1.325792 6.727927 9.335110 25 6 0 0.937906 7.282067 10.646775 26 6 0 0.400854 6.469994 11.652983 27 6 0 0.030704 7.006956 12.875392 28 6 0 0.199839 8.375818 13.111738 29 6 0 0.742299 9.196083 12.116963 30 6 0 1.107092 8.648736 10.896916 31 6 0 -0.179927 8.936378 14.377795 32 1 0 4.258742 5.613533 0.402106 33 1 0 5.981534 8.834236 2.400718 34 1 0 0.846883 6.508621 4.651957 35 1 0 -0.458164 10.489148 4.741364 36 1 0 3.722793 8.338674 6.706017 37 1 0 0.461499 4.693813 9.328494 38 1 0 0.278801 5.404576 11.491287 39 1 0 -0.383050 6.371472 13.650051 40 1 0 0.873966 10.256038 12.302685 41 1 0 1.528074 9.277145 10.121271 42 1 0 5.324959 8.165701 4.797658 43 1 0 5.599274 6.415116 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854145 4.945044 4.232378 0.000000 5 H 3.744471 5.129948 4.330848 0.977819 0.000000 6 N 7.610532 7.060191 4.029714 4.811720 4.098826 7 N 5.594459 6.047129 4.020517 2.741240 1.921504 8 N 5.649328 6.218616 2.980167 2.945877 2.502910 9 N 2.566544 5.584991 5.341374 4.209855 5.164887 10 N 9.357857 11.604504 12.253988 11.762826 12.730161 11 C 6.846353 6.566674 4.474484 4.010244 3.149162 12 C 6.916841 6.822393 3.007254 4.245023 3.750436 13 C 4.691662 6.152106 2.793102 2.416591 2.487030 14 C 3.363034 4.918878 2.994745 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487008 2.939589 16 C 3.594711 2.338236 3.601593 2.814481 3.168213 17 C 4.682517 1.341278 3.989130 4.144471 4.399882 18 C 5.585218 2.406953 3.564017 5.056085 5.351211 19 C 5.789467 3.576360 2.343421 4.862340 5.128884 20 C 5.117099 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859099 3.272679 2.401443 3.208893 22 C 1.742937 4.996781 4.688724 2.912801 3.870842 23 C 1.715099 5.974755 7.074623 4.522554 5.441052 24 C 2.543793 6.103472 6.661279 4.951509 5.917028 25 C 3.990563 7.097458 7.702966 6.407599 7.375249 26 C 4.708875 8.058542 9.048200 7.373599 8.331921 27 C 6.083945 9.112487 10.084702 8.707703 9.671471 28 C 6.769447 9.318104 9.958163 9.179398 10.147343 29 C 6.299593 8.510678 8.758896 8.431550 9.386546 30 C 4.982652 7.372971 7.549938 7.046596 8.000636 31 C 8.200849 10.565221 11.211905 10.607806 11.575437 32 H 7.357630 6.845326 5.439171 4.589616 3.644749 33 H 7.422595 7.292277 2.747349 4.936498 4.594798 34 H 3.026724 2.593131 4.475466 2.434419 2.787920 35 H 6.189531 2.682102 4.492988 6.019791 6.367418 36 H 3.735864 5.601363 3.072206 3.328582 4.060265 37 H 2.447283 6.568863 8.109415 5.294505 6.158279 38 H 4.436490 8.158538 9.397658 7.228467 8.158793 39 H 6.782577 9.923958 11.104982 9.500522 10.454099 40 H 7.123270 8.923105 8.888348 9.048144 9.982964 41 H 4.915907 6.878532 6.613221 6.597483 7.520614 42 H 5.280936 6.500692 2.262602 3.352369 3.521167 43 H 4.705715 6.982303 3.837328 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152779 0.000000 10 N 15.692319 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201600 14.609852 13 C 3.610147 2.432271 1.452609 4.906810 12.360008 14 C 4.482831 2.875966 2.439846 3.780510 11.382387 15 C 4.939947 3.754934 3.294228 3.592550 10.950859 16 C 5.567010 4.248865 4.218092 4.001596 11.076282 17 C 6.188387 5.228551 5.172237 4.759758 11.240886 18 C 6.480340 5.909400 5.551304 4.993174 11.045290 19 C 5.720214 5.397876 4.773871 4.965367 11.291286 20 C 4.790566 4.292771 3.550330 4.489892 11.404069 21 C 5.789279 4.341410 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307866 7.569489 7.258465 1.376669 6.866863 25 C 10.636322 8.983057 8.586948 2.458409 5.391225 26 C 11.812573 10.040201 9.744170 3.736382 4.832167 27 C 13.047323 11.342774 10.980891 4.875603 3.509407 28 C 13.224815 11.694981 11.193746 5.074080 2.595322 29 C 12.193005 10.809216 10.209113 4.227289 3.511381 30 C 10.865999 9.435927 8.869646 2.843752 4.834318 31 C 14.584245 13.101581 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177897 33 H 2.148646 3.228254 2.129892 7.348113 14.530750 34 H 5.852564 4.211140 4.460628 4.124706 11.207367 35 H 7.527446 6.992483 6.631736 5.388808 10.715935 36 H 6.043900 4.889516 4.045174 2.564761 9.716893 37 H 10.054822 8.032606 8.076625 3.348709 7.733641 38 H 11.852761 9.950855 9.786014 4.090290 5.633831 39 H 13.956591 12.179332 11.879766 5.838747 3.489605 40 H 12.511714 11.286182 10.589262 4.860618 3.493034 41 H 10.090125 8.811869 8.149827 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152920 43 H 4.154911 2.790449 2.084614 5.115220 12.454142 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680088 4.131125 2.687285 1.565048 0.000000 16 C 5.075411 5.052008 3.896611 2.591105 1.482717 17 C 5.831834 5.769946 4.997890 3.828725 2.454722 18 C 6.420103 5.923795 5.313465 4.369765 2.813793 19 C 5.880970 5.002148 4.510771 3.882127 2.425414 20 C 4.915480 3.924093 3.181872 2.683271 1.472572 21 C 5.488509 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087727 4.796096 4.887175 24 C 8.803028 8.386423 6.042510 4.837522 4.723846 25 C 10.203482 9.658060 7.322805 6.191119 5.953957 26 C 11.288792 10.873969 8.488804 7.335699 7.193060 27 C 12.581052 12.067129 9.696150 8.585982 8.361282 28 C 12.892436 12.178957 9.888083 8.853127 8.484805 29 C 11.961974 11.113200 8.913057 7.937716 7.470604 30 C 10.597493 9.809872 7.586687 6.568781 6.139917 31 C 14.289507 13.516053 11.248593 10.248157 9.840701 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062494 4.430558 34 H 5.123579 5.452553 4.160394 2.760435 2.221623 35 H 7.487822 6.976944 6.342146 5.359615 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032225 5.737960 5.863564 38 H 11.218088 10.984318 8.576779 7.390345 7.387651 39 H 13.432851 13.002706 10.603229 9.479047 9.310653 40 H 12.389241 11.395556 9.305752 8.417703 7.852791 41 H 9.921517 9.004410 6.888204 5.944425 5.410478 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725789 4.038870 3.620606 2.644912 22 C 3.104058 4.127104 4.621812 4.560531 3.864022 23 C 4.749556 5.578028 6.285461 6.595029 6.128450 24 C 4.827619 5.531192 5.927167 6.117630 5.736733 25 C 6.067538 6.585328 6.785145 7.002179 6.782385 26 C 7.181470 7.699326 8.009334 8.322446 8.108987 27 C 8.371915 8.778155 8.951706 9.268422 9.156052 28 C 8.607272 8.896229 8.841055 9.080264 9.073088 29 C 7.711390 7.960721 7.756690 7.893835 7.915856 30 C 6.402103 6.755986 6.652857 6.765511 6.684011 31 C 9.965110 10.178153 10.037184 10.281034 10.346882 32 H 5.610223 6.297490 7.014742 6.626640 5.763086 33 H 5.521721 6.145544 6.050676 4.955826 3.930067 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351436 3.677938 2.713043 37 H 5.576286 6.349192 7.144600 7.560274 7.137610 38 H 7.277473 7.885968 8.378675 8.743468 8.450262 39 H 9.256145 9.672109 9.917076 10.284018 10.163954 40 H 8.173665 8.321133 7.930489 7.993038 8.107845 41 H 5.810672 6.126936 5.869567 5.857325 5.793980 42 H 4.299661 5.241497 5.259016 4.250280 2.948862 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050943 9.467980 10.897946 33 H 5.015762 6.466239 8.799934 8.613841 9.790039 34 H 2.970566 3.095085 4.331097 4.712682 6.045192 35 H 4.853011 5.237635 6.648648 6.199337 6.863546 36 H 1.085218 2.126521 4.476676 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866639 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216833 7.364729 43 H 3.071434 4.103664 6.084770 6.131391 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624965 12.745114 11.370417 33 H 11.060652 12.184831 12.180480 11.044724 9.796936 34 H 7.015326 8.278850 8.687519 7.934715 6.606611 35 H 8.041268 8.861550 8.658077 7.583705 6.612712 36 H 6.244976 7.312057 7.310667 6.236732 4.949915 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609165 9.727364 9.769081 8.696821 7.431331 43 H 8.483106 9.704575 9.980990 9.093751 7.780767 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469387 4.163579 0.000000 34 H 10.076719 5.522971 6.069695 0.000000 35 H 9.764697 8.052949 7.048905 4.189956 0.000000 36 H 8.628131 6.888609 4.887032 3.979838 5.095566 37 H 6.626177 9.743991 9.777933 5.031108 7.448050 38 H 4.584320 11.783613 11.265974 6.951119 8.482774 39 H 2.673876 14.058049 13.157530 9.082799 9.814561 40 H 2.675496 13.214891 11.231995 8.519243 7.681307 41 H 4.599063 10.739682 8.923923 6.167831 5.861526 42 H 11.075953 5.193386 2.573586 4.777061 6.232663 43 H 11.342328 4.808168 3.534773 4.762616 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283907 0.000000 39 H 8.303459 4.712075 2.456257 0.000000 40 H 6.566185 6.320941 4.954723 4.299458 0.000000 41 H 4.166711 4.772108 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825656 10.684825 8.972529 43 H 3.210383 6.966713 8.492551 10.558856 9.547269 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177252 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911216291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570264435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000011 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2785 85. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001160 -0.000000248 0.000000090 2 9 -0.000000229 -0.000001797 -0.000000030 3 9 -0.000001095 0.000000788 -0.000000057 4 8 0.000000960 0.000000466 0.000000065 5 1 0.000001102 0.000000476 0.000000049 6 7 0.000000029 0.000001412 -0.000000051 7 7 0.000000833 0.000001006 0.000000049 8 7 0.000000226 0.000001358 0.000000001 9 7 0.000000026 -0.000000017 0.000000027 10 7 -0.000000788 -0.000001149 -0.000000080 11 6 0.000000632 0.000001077 0.000000020 12 6 -0.000000244 0.000001551 -0.000000021 13 6 0.000000133 0.000001390 -0.000000054 14 6 0.000000362 0.000000616 0.000000029 15 6 -0.000000184 0.000000095 0.000000009 16 6 -0.000000057 -0.000000646 0.000000012 17 6 -0.000000536 -0.000001071 0.000000018 18 6 -0.000001086 -0.000001006 -0.000000120 19 6 -0.000001441 -0.000000406 -0.000000073 20 6 -0.000001018 0.000000293 -0.000000015 21 6 0.000000005 0.000000461 -0.000000024 22 6 0.000000374 0.000000102 0.000000025 23 6 0.000001086 -0.000000472 0.000000063 24 6 0.000000495 -0.000000377 0.000000024 25 6 0.000000170 -0.000000507 0.000000028 26 6 0.000000653 -0.000000743 -0.000000011 27 6 0.000000373 -0.000001007 0.000000024 28 6 -0.000000302 -0.000000888 -0.000000096 29 6 -0.000000745 -0.000000513 -0.000000112 30 6 -0.000000547 -0.000000494 -0.000000085 31 6 -0.000000744 -0.000000851 0.000000251 32 1 0.000000969 0.000000870 0.000000021 33 1 -0.000000688 0.000001853 -0.000000068 34 1 0.000000526 -0.000000814 0.000000035 35 1 -0.000001522 -0.000001415 -0.000000077 36 1 -0.000000377 0.000000808 -0.000000033 37 1 0.000001517 -0.000000819 0.000000113 38 1 0.000001173 -0.000000847 0.000000082 39 1 0.000000690 -0.000001116 0.000000098 40 1 -0.000001330 -0.000000469 -0.000000049 41 1 -0.000000848 -0.000000220 -0.000000054 42 1 -0.000000308 0.000001586 -0.000000041 43 1 0.000000595 0.000001686 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 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 147 191 DE= -3.77D-11 DEPred=-6.93D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00335 0.00368 0.00667 0.01073 0.01347 Eigenvalues --- 0.01371 0.01561 0.01580 0.01757 0.01831 Eigenvalues --- 0.01906 0.01962 0.02053 0.02081 0.02106 Eigenvalues --- 0.02140 0.02164 0.02167 0.02204 0.02212 Eigenvalues --- 0.02224 0.02252 0.02297 0.02382 0.02404 Eigenvalues --- 0.02482 0.02535 0.02639 0.02679 0.03138 Eigenvalues --- 0.03628 0.04369 0.04818 0.05504 0.05629 Eigenvalues --- 0.05881 0.06266 0.06791 0.06943 0.07436 Eigenvalues --- 0.08236 0.08691 0.09300 0.10602 0.12305 Eigenvalues --- 0.13175 0.15360 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16050 0.16089 0.16253 Eigenvalues --- 0.16832 0.17607 0.19525 0.21129 0.21214 Eigenvalues --- 0.22017 0.22621 0.22919 0.23621 0.23895 Eigenvalues --- 0.24048 0.24724 0.24816 0.24981 0.25026 Eigenvalues --- 0.25696 0.25751 0.25981 0.27219 0.28043 Eigenvalues --- 0.29553 0.30213 0.31081 0.31957 0.33167 Eigenvalues --- 0.33429 0.33892 0.34398 0.34976 0.35030 Eigenvalues --- 0.35213 0.35331 0.35398 0.35419 0.35458 Eigenvalues --- 0.35488 0.35620 0.35668 0.35869 0.36031 Eigenvalues --- 0.36078 0.36669 0.37826 0.41007 0.42518 Eigenvalues --- 0.42601 0.44122 0.44712 0.45900 0.46633 Eigenvalues --- 0.47433 0.47726 0.48389 0.49724 0.50501 Eigenvalues --- 0.51651 0.51989 0.52821 0.53036 0.54601 Eigenvalues --- 0.55101 0.56689 0.58319 0.59199 0.61474 Eigenvalues --- 0.64301 0.69026 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.44541787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34900892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 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3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.109026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678145 5.265795 7.283556 2 9 0 -1.111009 8.029999 3.892726 3 9 0 3.897592 9.709777 3.962316 4 8 0 3.114812 5.645538 4.846768 5 1 0 3.305228 5.419891 3.914591 6 7 0 5.271700 7.433080 0.934589 7 7 0 4.407539 6.016282 2.458085 8 7 0 4.979579 7.079152 3.073188 9 7 0 2.051268 7.512398 8.467069 10 7 0 -0.486734 9.388444 15.400610 11 6 0 4.606385 6.279125 1.178549 12 6 0 5.483538 7.910205 2.148506 13 6 0 4.950062 7.183757 4.521725 14 6 0 3.545538 6.938751 5.042112 15 6 0 2.435110 8.036281 4.933702 16 6 0 1.072687 7.564833 4.587306 17 6 0 0.123247 8.443637 4.216057 18 6 0 0.363700 9.863860 4.398307 19 6 0 1.651382 10.255470 4.347518 20 6 0 2.672407 9.404203 4.442837 21 6 0 3.087061 7.561468 6.294307 22 6 0 2.307737 6.889525 7.353864 23 6 0 1.028111 5.482512 8.855833 24 6 0 1.325777 6.727933 9.335109 25 6 0 0.937902 7.282068 10.646780 26 6 0 0.400862 6.469991 11.652990 27 6 0 0.030724 7.006949 12.875404 28 6 0 0.199859 8.375810 13.111754 29 6 0 0.742308 9.196080 12.116976 30 6 0 1.107089 8.648737 10.896923 31 6 0 -0.179893 8.936365 14.377817 32 1 0 4.258764 5.613523 0.402118 33 1 0 5.981526 8.834243 2.400731 34 1 0 0.846882 6.508620 4.651935 35 1 0 -0.458174 10.489144 4.741304 36 1 0 3.722772 8.338684 6.706017 37 1 0 0.461466 4.693827 9.328486 38 1 0 0.278810 5.404573 11.491291 39 1 0 -0.383021 6.371461 13.650066 40 1 0 0.873976 10.256034 12.302700 41 1 0 1.528063 9.277149 10.121276 42 1 0 5.324956 8.165704 4.797670 43 1 0 5.599268 6.415118 4.949530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975413 5.283236 0.000000 4 O 2.854146 4.945039 4.232380 0.000000 5 H 3.744472 5.129940 4.330854 0.977819 0.000000 6 N 7.610529 7.060160 4.029722 4.811717 4.098824 7 N 5.594461 6.047117 4.020530 2.741241 1.921505 8 N 5.649330 6.218602 2.980174 2.945877 2.502910 9 N 2.566544 5.585026 5.341366 4.209854 5.164887 10 N 9.357857 11.604589 12.253984 11.762825 12.730161 11 C 6.846352 6.566651 4.474497 4.010243 3.149161 12 C 6.916839 6.822367 3.007256 4.245020 3.750434 13 C 4.691666 6.152101 2.793101 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906827 15 C 3.710849 3.695758 2.425497 2.487007 2.939590 16 C 3.594707 2.338236 3.601595 2.814478 3.168210 17 C 4.682514 1.341278 3.989132 4.144468 4.399878 18 C 5.585215 2.406953 3.564018 5.056083 5.351208 19 C 5.789464 3.576361 2.343421 4.862340 5.128885 20 C 5.117095 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859105 3.272671 2.401442 3.208893 22 C 1.742937 4.996797 4.688716 2.912800 3.870841 23 C 1.715099 5.974777 7.074617 4.522554 5.441052 24 C 2.543793 6.103510 6.661271 4.951508 5.917028 25 C 3.990563 7.097512 7.702960 6.407597 7.375249 26 C 4.708874 8.058603 9.048193 7.373595 8.331919 27 C 6.083945 9.112557 10.084696 8.707700 9.671469 28 C 6.769447 9.318178 9.958158 9.179396 10.147343 29 C 6.299593 8.510747 8.758891 8.431550 9.386548 30 C 4.982652 7.373030 7.549933 7.046596 8.000638 31 C 8.200849 10.565302 11.211900 10.607804 11.575438 32 H 7.357629 6.845302 5.439187 4.589615 3.644749 33 H 7.422593 7.292249 2.747342 4.936495 4.594795 34 H 3.026721 2.593131 4.475468 2.434415 2.787915 35 H 6.189530 2.682102 4.492987 6.019790 6.367415 36 H 3.735866 5.601368 3.072191 3.328581 4.060265 37 H 2.447283 6.568882 8.109409 5.294506 6.158280 38 H 4.436489 8.158594 9.397650 7.228462 8.158788 39 H 6.782577 9.924031 11.104976 9.500518 10.454096 40 H 7.123270 8.923176 8.888344 9.048145 9.982967 41 H 4.915907 6.878584 6.613216 6.597485 7.520618 42 H 5.280940 6.500690 2.262597 3.352369 3.521167 43 H 4.705722 6.982298 3.837326 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152777 0.000000 10 N 15.692316 14.241992 13.681328 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423188 12 C 1.321408 2.200126 1.341515 7.201595 14.609845 13 C 3.610147 2.432270 1.452609 4.906807 12.359997 14 C 4.482828 2.875967 2.439846 3.780509 11.382385 15 C 4.939940 3.754937 3.294227 3.592558 10.950875 16 C 5.566993 4.248862 4.218085 4.001616 11.076321 17 C 6.188362 5.228544 5.172227 4.759787 11.240950 18 C 6.480316 5.909395 5.551295 4.993204 11.045357 19 C 5.720199 5.397877 4.773868 4.965386 11.291329 20 C 4.790559 4.292776 3.550330 4.489898 11.404087 21 C 5.789276 4.341412 3.766943 2.407524 9.951613 22 C 7.091377 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255110 7.183477 2.306171 7.770789 24 C 9.307862 7.569489 7.258463 1.376669 6.866863 25 C 10.636318 8.983057 8.586945 2.458409 5.391225 26 C 11.812567 10.040199 9.744164 3.736381 4.832168 27 C 13.047318 11.342772 10.980885 4.875602 3.509408 28 C 13.224812 11.694982 11.193741 5.074080 2.595323 29 C 12.193004 10.809218 10.209111 4.227290 3.511381 30 C 10.865998 9.435930 8.869645 2.843753 4.834318 31 C 14.584242 13.101581 12.564395 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177902 33 H 2.148646 3.228254 2.129892 7.348106 14.530739 34 H 5.852548 4.211135 4.460621 4.124726 11.207404 35 H 7.527421 6.992478 6.631728 5.388844 10.716023 36 H 6.043897 4.889518 4.045174 2.564757 9.716886 37 H 10.054819 8.032608 8.076625 3.348709 7.733641 38 H 11.852753 9.950849 9.786005 4.090287 5.633831 39 H 13.956585 12.179329 11.879758 5.838746 3.489606 40 H 12.511715 11.286187 10.589261 4.860620 3.493034 41 H 10.090126 8.811875 8.149828 2.474771 5.651828 42 H 3.932299 3.306860 2.067298 4.960678 12.152907 43 H 4.154913 2.790445 2.084614 5.115213 12.454122 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680086 4.131117 2.687287 1.565049 0.000000 16 C 5.075400 5.051993 3.896608 2.591104 1.482717 17 C 5.831817 5.769925 4.997887 3.828724 2.454722 18 C 6.420089 5.923775 5.313464 4.369765 2.813793 19 C 5.880963 5.002133 4.510772 3.882128 2.425416 20 C 4.915481 3.924084 3.181873 2.683271 1.472572 21 C 5.488508 4.801290 2.599131 1.471723 1.581687 22 C 6.617468 6.182496 3.884516 2.622742 2.681130 23 C 8.507603 8.410277 6.087727 4.796096 4.887177 24 C 8.803027 8.386418 6.042507 4.837521 4.723852 25 C 10.203482 9.658054 7.322799 6.191117 5.953967 26 C 11.288789 10.873961 8.488794 7.335696 7.193070 27 C 12.581050 12.067121 9.696139 8.585979 8.361294 28 C 12.892437 12.178951 9.888074 8.853125 8.484819 29 C 11.961977 11.113196 8.913051 7.937716 7.470618 30 C 10.597495 9.809869 7.586682 6.568782 6.139930 31 C 14.289508 13.516046 11.248583 10.248155 9.840716 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062489 4.430547 34 H 5.123567 5.452539 4.160391 2.760435 2.221623 35 H 7.487806 6.976924 6.342147 5.359617 3.797979 36 H 5.964516 4.904569 2.758846 2.181698 2.211475 37 H 9.279817 9.333724 7.032226 5.737961 5.863566 38 H 11.218083 10.984308 8.576767 7.390340 7.387658 39 H 13.432848 13.002697 10.603216 9.479043 9.310665 40 H 12.389246 11.395553 9.305747 8.417705 7.852807 41 H 9.921521 9.004409 6.888203 5.944428 5.410491 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901872 3.177171 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725794 4.038876 3.620610 2.644911 22 C 3.104067 4.127117 4.621825 4.560538 3.864022 23 C 4.749565 5.578043 6.285475 6.595037 6.128450 24 C 4.827638 5.531222 5.927196 6.117647 5.736738 25 C 6.067565 6.585370 6.785187 7.002205 6.782394 26 C 7.181498 7.699372 8.009379 8.322474 8.108996 27 C 8.371947 8.778208 8.951759 9.268456 9.156064 28 C 8.607306 8.896286 8.841114 9.080302 9.073104 29 C 7.711423 7.960774 7.756747 7.893871 7.915871 30 C 6.402132 6.756033 6.652906 6.765542 6.684024 31 C 9.965147 10.178214 10.037249 10.281076 10.346899 32 H 5.610213 6.297474 7.014728 6.626635 5.763088 33 H 5.521703 6.145519 6.050652 4.955806 3.930053 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480048 4.378070 4.351442 3.677941 2.713040 37 H 5.576294 6.349205 7.144612 7.560280 7.137610 38 H 7.277497 7.886009 8.378715 8.743492 8.450269 39 H 9.256178 9.672163 9.917131 10.284052 10.163967 40 H 8.173699 8.321188 7.930549 7.993078 8.107862 41 H 5.810699 6.126978 5.869612 5.857355 5.793992 42 H 4.299661 5.241497 5.259019 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467981 10.897948 33 H 5.015757 6.466234 8.799929 8.613834 9.790031 34 H 2.970568 3.095094 4.331108 4.712702 6.045218 35 H 4.853020 5.237651 6.648666 6.199374 6.863600 36 H 1.085218 2.126521 4.476675 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490845 6.216829 7.364722 43 H 3.071437 4.103664 6.084770 6.131385 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243898 13.624969 12.745119 11.370422 33 H 11.060642 12.184820 12.180470 11.044716 9.796929 34 H 7.015354 8.278882 8.687552 7.934747 6.606639 35 H 8.041327 8.861619 8.658153 7.583779 6.612775 36 H 6.244969 7.312050 7.310660 6.236727 4.949911 37 H 2.926047 4.256372 5.285693 5.303285 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609155 9.727353 9.769071 8.696814 7.431325 43 H 8.483089 9.704557 9.980973 9.093739 7.780758 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076755 5.522960 6.069680 0.000000 35 H 9.764781 8.052933 7.048881 4.189956 0.000000 36 H 8.628124 6.888609 4.887027 3.979841 5.095575 37 H 6.626176 9.743991 9.777929 5.031118 7.448066 38 H 4.584321 11.783610 11.265961 6.951144 8.482826 39 H 2.673877 14.058050 13.157518 9.082831 9.814631 40 H 2.675496 13.214899 11.231988 8.519275 7.681385 41 H 4.599064 10.739689 8.923918 6.167856 5.861584 42 H 11.075942 5.193387 2.573587 4.777061 6.232667 43 H 11.342309 4.808166 3.534779 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585494 2.283911 0.000000 39 H 8.303452 4.712076 2.456257 0.000000 40 H 6.566181 6.320939 4.954723 4.299459 0.000000 41 H 4.166708 4.772106 4.293532 4.954556 2.478842 42 H 2.497739 7.499050 8.825644 10.684812 8.972523 43 H 3.210388 6.966714 8.492533 10.558835 9.547257 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903804119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562852407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000026 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3452 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2904 936. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001233 -0.000000233 0.000000104 2 9 -0.000000176 -0.000001728 0.000000077 3 9 -0.000001143 0.000000780 -0.000000105 4 8 0.000001033 0.000000445 0.000000029 5 1 0.000001085 0.000000539 0.000000095 6 7 0.000000059 0.000001408 0.000000005 7 7 0.000000695 0.000001065 0.000000016 8 7 0.000000250 0.000001316 -0.000000014 9 7 0.000000127 0.000000012 -0.000000061 10 7 -0.000000895 -0.000001090 0.000000003 11 6 0.000000628 0.000001070 -0.000000006 12 6 -0.000000201 0.000001614 -0.000000087 13 6 0.000000221 0.000001373 0.000000016 14 6 0.000000286 0.000000505 0.000000019 15 6 -0.000000120 0.000000210 0.000000076 16 6 -0.000000004 -0.000000672 -0.000000020 17 6 -0.000000590 -0.000001181 -0.000000066 18 6 -0.000001197 -0.000000903 -0.000000006 19 6 -0.000001385 -0.000000458 -0.000000053 20 6 -0.000000991 0.000000207 -0.000000135 21 6 0.000000015 0.000000491 -0.000000099 22 6 0.000000313 0.000000110 0.000000019 23 6 0.000001085 -0.000000618 0.000000070 24 6 0.000000424 -0.000000392 0.000000037 25 6 0.000000217 -0.000000535 0.000000018 26 6 0.000000529 -0.000000805 0.000000154 27 6 0.000000351 -0.000000914 0.000000038 28 6 -0.000000377 -0.000000781 0.000000043 29 6 -0.000000808 -0.000000598 -0.000000006 30 6 -0.000000445 -0.000000302 0.000000068 31 6 -0.000000550 -0.000001054 -0.000000225 32 1 0.000000953 0.000000891 0.000000071 33 1 -0.000000676 0.000001801 -0.000000068 34 1 0.000000534 -0.000000726 0.000000053 35 1 -0.000001518 -0.000001445 -0.000000064 36 1 -0.000000405 0.000000745 -0.000000034 37 1 0.000001535 -0.000000777 0.000000086 38 1 0.000001159 -0.000000797 0.000000096 39 1 0.000000692 -0.000001092 0.000000019 40 1 -0.000001327 -0.000000532 -0.000000087 41 1 -0.000000854 -0.000000239 -0.000000034 42 1 -0.000000321 0.000001539 -0.000000054 43 1 0.000000559 0.000001748 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 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 0.000000181 RMS 0.000000045 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 147 192 DE= -1.32D-11 DEPred=-1.11D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00304 0.00338 0.00658 0.01073 0.01347 Eigenvalues --- 0.01371 0.01562 0.01579 0.01761 0.01831 Eigenvalues --- 0.01906 0.01961 0.02052 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02297 0.02383 0.02399 Eigenvalues --- 0.02482 0.02536 0.02638 0.02676 0.03098 Eigenvalues --- 0.03625 0.04310 0.04880 0.05511 0.05630 Eigenvalues --- 0.05881 0.06266 0.06784 0.06940 0.07431 Eigenvalues --- 0.08236 0.08728 0.09305 0.10595 0.12303 Eigenvalues --- 0.13165 0.15363 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16051 0.16090 0.16255 Eigenvalues --- 0.16830 0.17611 0.19523 0.21113 0.21272 Eigenvalues --- 0.22017 0.22620 0.22918 0.23636 0.23895 Eigenvalues --- 0.24045 0.24729 0.24817 0.24979 0.25025 Eigenvalues --- 0.25714 0.25786 0.25981 0.27224 0.28041 Eigenvalues --- 0.29606 0.30215 0.31083 0.31956 0.33168 Eigenvalues --- 0.33422 0.33892 0.34404 0.34978 0.35033 Eigenvalues --- 0.35214 0.35335 0.35398 0.35419 0.35457 Eigenvalues --- 0.35489 0.35621 0.35668 0.35878 0.36031 Eigenvalues --- 0.36078 0.36670 0.37864 0.41013 0.42515 Eigenvalues --- 0.42599 0.44038 0.44732 0.45899 0.46634 Eigenvalues --- 0.47480 0.47718 0.48399 0.49754 0.50503 Eigenvalues --- 0.51690 0.51995 0.52831 0.53059 0.54601 Eigenvalues --- 0.55132 0.56705 0.58327 0.59318 0.61495 Eigenvalues --- 0.64302 0.69047 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.69271405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03642438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 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-0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000023 0.000004 NO Predicted change in Energy=-1.106935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678181 5.265781 7.283565 2 9 0 -1.111019 8.030010 3.892790 3 9 0 3.897585 9.709771 3.962292 4 8 0 3.114817 5.645536 4.846763 5 1 0 3.305224 5.419893 3.914583 6 7 0 5.271698 7.433077 0.934575 7 7 0 4.407525 6.016288 2.458072 8 7 0 4.979575 7.079152 3.073175 9 7 0 2.051279 7.512394 8.467068 10 7 0 -0.486781 9.388460 15.400581 11 6 0 4.606372 6.279129 1.178536 12 6 0 5.483541 7.910201 2.148492 13 6 0 4.950065 7.183756 4.521712 14 6 0 3.545544 6.938748 5.042107 15 6 0 2.435117 8.036280 4.933709 16 6 0 1.072688 7.564835 4.587330 17 6 0 0.123243 8.443643 4.216102 18 6 0 0.363703 9.863865 4.398355 19 6 0 1.651385 10.255470 4.347544 20 6 0 2.672410 9.404201 4.442841 21 6 0 3.087077 7.561462 6.294307 22 6 0 2.307757 6.889518 7.353867 23 6 0 1.028142 5.482499 8.855840 24 6 0 1.325792 6.727927 9.335110 25 6 0 0.937906 7.282066 10.646775 26 6 0 0.400853 6.469994 11.652982 27 6 0 0.030703 7.006956 12.875391 28 6 0 0.199838 8.375818 13.111738 29 6 0 0.742299 9.196083 12.116963 30 6 0 1.107093 8.648736 10.896916 31 6 0 -0.179928 8.936378 14.377794 32 1 0 4.258744 5.613530 0.402106 33 1 0 5.981538 8.834233 2.400717 34 1 0 0.846881 6.508622 4.651959 35 1 0 -0.458164 10.489150 4.741371 36 1 0 3.722793 8.338675 6.706016 37 1 0 0.461503 4.693811 9.328495 38 1 0 0.278799 5.404576 11.491286 39 1 0 -0.383052 6.371472 13.650049 40 1 0 0.873967 10.256038 12.302685 41 1 0 1.528076 9.277145 10.121272 42 1 0 5.324958 8.165703 4.797656 43 1 0 5.599274 6.415118 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975421 5.283232 0.000000 4 O 2.854145 4.945045 4.232378 0.000000 5 H 3.744471 5.129950 4.330845 0.977819 0.000000 6 N 7.610533 7.060201 4.029713 4.811720 4.098826 7 N 5.594458 6.047133 4.020513 2.741239 1.921504 8 N 5.649327 6.218620 2.980166 2.945877 2.502910 9 N 2.566544 5.584986 5.341378 4.209855 5.164887 10 N 9.357857 11.604496 12.253994 11.762826 12.730161 11 C 6.846353 6.566682 4.474481 4.010244 3.149162 12 C 6.916841 6.822401 3.007254 4.245023 3.750436 13 C 4.691661 6.152108 2.793102 2.416591 2.487031 14 C 3.363034 4.918879 2.994746 1.376983 1.906826 15 C 3.710854 3.695759 2.425497 2.487008 2.939589 16 C 3.594712 2.338236 3.601592 2.814481 3.168215 17 C 4.682518 1.341278 3.989129 4.144472 4.399884 18 C 5.585219 2.406954 3.564017 5.056086 5.351212 19 C 5.789467 3.576359 2.343421 4.862339 5.128883 20 C 5.117101 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859098 3.272682 2.401443 3.208893 22 C 1.742937 4.996779 4.688727 2.912801 3.870841 23 C 1.715099 5.974754 7.074626 4.522554 5.441051 24 C 2.543793 6.103468 6.661283 4.951509 5.917028 25 C 3.990563 7.097452 7.702971 6.407599 7.375249 26 C 4.708875 8.058535 9.048205 7.373599 8.331921 27 C 6.083945 9.112480 10.084707 8.707703 9.671471 28 C 6.769447 9.318096 9.958169 9.179398 10.147343 29 C 6.299594 8.510672 8.758902 8.431550 9.386546 30 C 4.982652 7.372966 7.549944 7.046596 8.000636 31 C 8.200849 10.565213 11.211911 10.607806 11.575437 32 H 7.357630 6.845335 5.439168 4.589615 3.644748 33 H 7.422596 7.292285 2.747352 4.936499 4.594798 34 H 3.026725 2.593132 4.475465 2.434420 2.787921 35 H 6.189531 2.682103 4.492988 6.019792 6.367419 36 H 3.735863 5.601362 3.072211 3.328582 4.060265 37 H 2.447283 6.568862 8.109418 5.294505 6.158278 38 H 4.436490 8.158531 9.397663 7.228468 8.158793 39 H 6.782577 9.923951 11.104987 9.500523 10.454099 40 H 7.123270 8.923099 8.888354 9.048144 9.982964 41 H 4.915907 6.878528 6.613227 6.597483 7.520614 42 H 5.280935 6.500692 2.262603 3.352369 3.521167 43 H 4.705713 6.982304 3.837328 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625575 6.152779 0.000000 10 N 15.692321 14.241991 13.681334 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201602 14.609855 13 C 3.610147 2.432271 1.452609 4.906810 12.360008 14 C 4.482832 2.875965 2.439847 3.780510 11.382387 15 C 4.939951 3.754935 3.294230 3.592549 10.950858 16 C 5.567016 4.248867 4.218095 4.001594 11.076279 17 C 6.188396 5.228555 5.172241 4.759754 11.240880 18 C 6.480349 5.909403 5.551307 4.993171 11.045285 19 C 5.720221 5.397877 4.773873 4.965366 11.291284 20 C 4.790569 4.292771 3.550331 4.489893 11.404070 21 C 5.789281 4.341410 3.766944 2.407524 9.951614 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255107 7.183476 2.306171 7.770790 24 C 9.307867 7.569488 7.258465 1.376669 6.866863 25 C 10.636324 8.983056 8.586948 2.458409 5.391225 26 C 11.812575 10.040201 9.744171 3.736383 4.832167 27 C 13.047325 11.342774 10.980892 4.875604 3.509407 28 C 13.224818 11.694981 11.193747 5.074080 2.595322 29 C 12.193008 10.809216 10.209114 4.227289 3.511381 30 C 10.866002 9.435926 8.869647 2.843751 4.834318 31 C 14.584248 13.101581 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177898 33 H 2.148646 3.228254 2.129892 7.348116 14.530754 34 H 5.852569 4.211142 4.460630 4.124704 11.207364 35 H 7.527455 6.992486 6.631739 5.388803 10.715928 36 H 6.043901 4.889516 4.045174 2.564762 9.716894 37 H 10.054822 8.032605 8.076624 3.348709 7.733641 38 H 11.852763 9.950855 9.786015 4.090291 5.633830 39 H 13.956593 12.179332 11.879767 5.838748 3.489605 40 H 12.511717 11.286182 10.589262 4.860618 3.493034 41 H 10.090128 8.811869 8.149827 2.474768 5.651827 42 H 3.932298 3.306859 2.067297 4.960682 12.152920 43 H 4.154911 2.790450 2.084614 5.115218 12.454141 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615599 1.517734 0.000000 15 C 4.680091 4.131128 2.687285 1.565048 0.000000 16 C 5.075415 5.052013 3.896611 2.591105 1.482718 17 C 5.831841 5.769953 4.997892 3.828726 2.454723 18 C 6.420110 5.923802 5.313466 4.369765 2.813793 19 C 5.880973 5.002153 4.510771 3.882126 2.425414 20 C 4.915482 3.924096 3.181872 2.683271 1.472572 21 C 5.488510 4.801295 2.599130 1.471724 1.581686 22 C 6.617470 6.182501 3.884516 2.622742 2.681127 23 C 8.507604 8.410281 6.087726 4.796095 4.887175 24 C 8.803029 8.386425 6.042510 4.837522 4.723846 25 C 10.203483 9.658062 7.322805 6.191119 5.953957 26 C 11.288793 10.873971 8.488804 7.335700 7.193060 27 C 12.581053 12.067131 9.696150 8.585983 8.361281 28 C 12.892437 12.178960 9.888083 8.853127 8.484805 29 C 11.961975 11.113203 8.913057 7.937716 7.470603 30 C 10.597494 9.809875 7.586687 6.568781 6.139917 31 C 14.289508 13.516055 11.248594 10.248157 9.840700 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878652 4.062496 4.430562 34 H 5.123583 5.452557 4.160395 2.760436 2.221624 35 H 7.487829 6.976951 6.342146 5.359615 3.797978 36 H 5.964518 4.904574 2.758843 2.181698 2.211476 37 H 9.279817 9.333727 7.032224 5.737959 5.863565 38 H 11.218089 10.984320 8.576780 7.390346 7.387651 39 H 13.432852 13.002708 10.603230 9.479048 9.310653 40 H 12.389243 11.395558 9.305752 8.417703 7.852791 41 H 9.921518 9.004413 6.888204 5.944425 5.410478 42 H 4.144099 2.666176 1.086697 2.175199 2.895935 43 H 3.901874 3.177167 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038869 3.620605 2.644913 22 C 3.104057 4.127102 4.621811 4.560529 3.864023 23 C 4.749556 5.578027 6.285461 6.595029 6.128451 24 C 4.827617 5.531189 5.927164 6.117629 5.736734 25 C 6.067536 6.585324 6.785142 7.002178 6.782386 26 C 7.181468 7.699322 8.009330 8.322445 8.108988 27 C 8.371912 8.778150 8.951701 9.268421 9.156053 28 C 8.607269 8.896224 8.841050 9.080262 9.073089 29 C 7.711388 7.960716 7.756686 7.893833 7.915857 30 C 6.402101 6.755983 6.652854 6.765510 6.684013 31 C 9.965107 10.178148 10.037179 10.281032 10.346883 32 H 5.610227 6.297497 7.014749 6.626644 5.763087 33 H 5.521726 6.145551 6.050684 4.955833 3.930072 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326669 36 H 3.480046 4.378065 4.351436 3.677938 2.713045 37 H 5.576287 6.349191 7.144600 7.560274 7.137612 38 H 7.277471 7.885964 8.378671 8.743467 8.450263 39 H 9.256142 9.672104 9.917071 10.284016 10.163955 40 H 8.173663 8.321129 7.930485 7.993037 8.107846 41 H 5.810671 6.126933 5.869564 5.857325 5.793981 42 H 4.299661 5.241497 5.259016 4.250278 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950489 3.764434 2.421399 30 C 5.127037 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050943 9.467980 10.897946 33 H 5.015765 6.466241 8.799935 8.613844 9.790042 34 H 2.970565 3.095084 4.331097 4.712680 6.045190 35 H 4.853009 5.237633 6.648647 6.199334 6.863541 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031202 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216833 7.364729 43 H 3.071433 4.103663 6.084768 6.131390 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243897 13.624966 12.745115 11.370418 33 H 11.060655 12.184834 12.180483 11.044727 9.796939 34 H 7.015324 8.278848 8.687516 7.934713 6.606609 35 H 8.041262 8.861543 8.658070 7.583699 6.612707 36 H 6.244976 7.312058 7.310667 6.236733 4.949916 37 H 2.926046 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727365 9.769081 8.696821 7.431331 43 H 8.483105 9.704575 9.980988 9.093750 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469391 4.163579 0.000000 34 H 10.076716 5.522975 6.069700 0.000000 35 H 9.764690 8.052956 7.048913 4.189956 0.000000 36 H 8.628132 6.888609 4.887035 3.979838 5.095564 37 H 6.626177 9.743991 9.777934 5.031108 7.448050 38 H 4.584320 11.783613 11.265976 6.951117 8.482768 39 H 2.673876 14.058050 13.157533 9.082796 9.814554 40 H 2.675496 13.214892 11.231998 8.519241 7.681301 41 H 4.599063 10.739684 8.923926 6.167830 5.861522 42 H 11.075954 5.193386 2.573586 4.777061 6.232661 43 H 11.342327 4.808169 3.534772 4.762617 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585502 2.283906 0.000000 39 H 8.303460 4.712075 2.456256 0.000000 40 H 6.566186 6.320941 4.954723 4.299459 0.000000 41 H 4.166711 4.772109 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825657 10.684827 8.972529 43 H 3.210381 6.966711 8.492551 10.558856 9.547267 41 42 43 41 H 0.000000 42 H 6.632684 0.000000 43 H 7.177250 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642009 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910211184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569259374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000028 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001140 -0.000000220 -0.000000010 2 9 -0.000000457 -0.000001860 -0.000000082 3 9 -0.000001034 0.000000882 -0.000000040 4 8 0.000000969 0.000000446 0.000000051 5 1 0.000001094 0.000000442 0.000000031 6 7 -0.000000030 0.000001459 -0.000000026 7 7 0.000000849 0.000000943 0.000000035 8 7 0.000000226 0.000001421 -0.000000002 9 7 0.000000033 -0.000000120 0.000000080 10 7 -0.000000819 -0.000001098 0.000000000 11 6 0.000000624 0.000001086 0.000000034 12 6 -0.000000204 0.000001497 0.000000002 13 6 0.000000153 0.000001358 -0.000000050 14 6 0.000000302 0.000000803 -0.000000024 15 6 -0.000000557 -0.000000086 -0.000000151 16 6 0.000000033 -0.000000553 0.000000079 17 6 -0.000000035 -0.000001166 0.000000115 18 6 -0.000001368 -0.000001194 -0.000000091 19 6 -0.000001397 0.000000024 -0.000000164 20 6 -0.000000876 -0.000000100 0.000000087 21 6 -0.000000044 0.000000408 0.000000062 22 6 0.000000438 0.000000075 0.000000064 23 6 0.000001107 -0.000000382 0.000000065 24 6 0.000000519 -0.000000259 0.000000083 25 6 0.000000162 -0.000000502 0.000000013 26 6 0.000000744 -0.000000697 -0.000000107 27 6 0.000000348 -0.000000825 0.000000072 28 6 -0.000000339 -0.000000823 0.000000017 29 6 -0.000000784 -0.000000590 0.000000007 30 6 -0.000000598 -0.000000603 -0.000000122 31 6 -0.000000652 -0.000001003 -0.000000030 32 1 0.000000973 0.000000875 0.000000020 33 1 -0.000000707 0.000001853 -0.000000071 34 1 0.000000552 -0.000000648 0.000000036 35 1 -0.000001498 -0.000001383 -0.000000088 36 1 -0.000000371 0.000000861 -0.000000029 37 1 0.000001471 -0.000000846 0.000000128 38 1 0.000001174 -0.000000877 0.000000069 39 1 0.000000690 -0.000001126 0.000000092 40 1 -0.000001320 -0.000000489 -0.000000061 41 1 -0.000000829 -0.000000222 -0.000000060 42 1 -0.000000317 0.000001581 -0.000000035 43 1 0.000000635 0.000001657 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 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 0.000000246 RMS 0.000000067 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 147 193 DE= 7.82D-11 DEPred=-1.11D-11 R=-7.07D+00 Trust test=-7.07D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00336 0.00399 0.00665 0.01074 0.01344 Eigenvalues --- 0.01375 0.01568 0.01580 0.01759 0.01831 Eigenvalues --- 0.01906 0.01962 0.02054 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02297 0.02382 0.02400 Eigenvalues --- 0.02484 0.02536 0.02639 0.02679 0.03134 Eigenvalues --- 0.03632 0.04375 0.04863 0.05506 0.05631 Eigenvalues --- 0.05881 0.06266 0.06790 0.06946 0.07433 Eigenvalues --- 0.08236 0.08706 0.09302 0.10606 0.12304 Eigenvalues --- 0.13164 0.15358 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16019 0.16049 0.16088 0.16252 Eigenvalues --- 0.16836 0.17609 0.19524 0.21122 0.21240 Eigenvalues --- 0.22017 0.22620 0.22920 0.23631 0.23895 Eigenvalues --- 0.24056 0.24722 0.24818 0.24979 0.25024 Eigenvalues --- 0.25706 0.25755 0.25981 0.27228 0.28050 Eigenvalues --- 0.29572 0.30211 0.31083 0.31907 0.33170 Eigenvalues --- 0.33453 0.33896 0.34402 0.34977 0.35031 Eigenvalues --- 0.35214 0.35333 0.35397 0.35421 0.35456 Eigenvalues --- 0.35491 0.35620 0.35668 0.35866 0.36036 Eigenvalues --- 0.36082 0.36667 0.37797 0.40947 0.42508 Eigenvalues --- 0.42594 0.44048 0.44732 0.45899 0.46634 Eigenvalues --- 0.47479 0.47729 0.48396 0.49746 0.50510 Eigenvalues --- 0.51564 0.52036 0.52814 0.53065 0.54600 Eigenvalues --- 0.55106 0.56687 0.58322 0.59177 0.61476 Eigenvalues --- 0.64296 0.69035 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.83173455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.35585315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.313063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678135 5.265799 7.283554 2 9 0 -1.111005 8.029993 3.892711 3 9 0 3.897594 9.709778 3.962324 4 8 0 3.114813 5.645538 4.846770 5 1 0 3.305229 5.419890 3.914593 6 7 0 5.271699 7.433084 0.934591 7 7 0 4.407541 6.016284 2.458087 8 7 0 4.979579 7.079153 3.073191 9 7 0 2.051269 7.512397 8.467071 10 7 0 -0.486726 9.388443 15.400614 11 6 0 4.606385 6.279128 1.178551 12 6 0 5.483537 7.910208 2.148509 13 6 0 4.950062 7.183757 4.521728 14 6 0 3.545538 6.938751 5.042114 15 6 0 2.435109 8.036281 4.933701 16 6 0 1.072688 7.564830 4.587302 17 6 0 0.123249 8.443633 4.216046 18 6 0 0.363699 9.863856 4.398295 19 6 0 1.651381 10.255469 4.347511 20 6 0 2.672406 9.404202 4.442836 21 6 0 3.087058 7.561468 6.294307 22 6 0 2.307734 6.889526 7.353865 23 6 0 1.028103 5.482515 8.855831 24 6 0 1.325775 6.727934 9.335110 25 6 0 0.937902 7.282069 10.646781 26 6 0 0.400862 6.469992 11.652992 27 6 0 0.030726 7.006949 12.875407 28 6 0 0.199864 8.375809 13.111757 29 6 0 0.742313 9.196079 12.116979 30 6 0 1.107092 8.648737 10.896926 31 6 0 -0.179887 8.936364 14.377821 32 1 0 4.258765 5.613527 0.402120 33 1 0 5.981523 8.834246 2.400735 34 1 0 0.846883 6.508618 4.651933 35 1 0 -0.458178 10.489140 4.741286 36 1 0 3.722768 8.338685 6.706018 37 1 0 0.461454 4.693831 9.328484 38 1 0 0.278808 5.404574 11.491292 39 1 0 -0.383019 6.371461 13.650068 40 1 0 0.873983 10.256033 12.302704 41 1 0 1.528066 9.277149 10.121279 42 1 0 5.324956 8.165703 4.797674 43 1 0 5.599267 6.415117 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188245 0.000000 3 F 5.975410 5.283237 0.000000 4 O 2.854148 4.945037 4.232380 0.000000 5 H 3.744473 5.129936 4.330856 0.977819 0.000000 6 N 7.610529 7.060148 4.029723 4.811717 4.098824 7 N 5.594463 6.047108 4.020532 2.741241 1.921506 8 N 5.649331 6.218595 2.980174 2.945877 2.502910 9 N 2.566544 5.585038 5.341362 4.209854 5.164887 10 N 9.357857 11.604608 12.253979 11.762825 12.730162 11 C 6.846352 6.566639 4.474499 4.010243 3.149162 12 C 6.916839 6.822358 3.007256 4.245020 3.750434 13 C 4.691669 6.152098 2.793100 2.416591 2.487029 14 C 3.363037 4.918875 2.994743 1.376983 1.906827 15 C 3.710847 3.695757 2.425496 2.487007 2.939590 16 C 3.594703 2.338236 3.601596 2.814477 3.168208 17 C 4.682510 1.341278 3.989133 4.144466 4.399874 18 C 5.585212 2.406953 3.564018 5.056082 5.351205 19 C 5.789462 3.576361 2.343421 4.862340 5.128884 20 C 5.117092 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859107 3.272668 2.401442 3.208893 22 C 1.742937 4.996801 4.688713 2.912800 3.870842 23 C 1.715099 5.974780 7.074613 4.522555 5.441053 24 C 2.543793 6.103520 6.661267 4.951509 5.917029 25 C 3.990563 7.097526 7.702955 6.407598 7.375250 26 C 4.708874 8.058616 9.048189 7.373595 8.331919 27 C 6.083945 9.112573 10.084691 8.707700 9.671469 28 C 6.769447 9.318196 9.958153 9.179397 10.147344 29 C 6.299593 8.510766 8.758886 8.431551 9.386548 30 C 4.982652 7.373046 7.549928 7.046597 8.000639 31 C 8.200849 10.565321 11.211895 10.607804 11.575438 32 H 7.357629 6.845288 5.439189 4.589615 3.644749 33 H 7.422593 7.292241 2.747340 4.936494 4.594795 34 H 3.026716 2.593130 4.475470 2.434414 2.787914 35 H 6.189528 2.682101 4.492987 6.019790 6.367413 36 H 3.735867 5.601370 3.072185 3.328581 4.060265 37 H 2.447283 6.568883 8.109405 5.294508 6.158282 38 H 4.436489 8.158605 9.397646 7.228462 8.158788 39 H 6.782577 9.924046 11.104971 9.500518 10.454097 40 H 7.123270 8.923195 8.888339 9.048146 9.982968 41 H 4.915907 6.878601 6.613211 6.597485 7.520619 42 H 5.280942 6.500690 2.262596 3.352369 3.521167 43 H 4.705727 6.982295 3.837325 2.602946 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625576 6.152775 0.000000 10 N 15.692313 14.241991 13.681326 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423187 12 C 1.321408 2.200126 1.341515 7.201593 14.609842 13 C 3.610147 2.432270 1.452609 4.906805 12.359995 14 C 4.482827 2.875967 2.439845 3.780508 11.382384 15 C 4.939936 3.754936 3.294226 3.592560 10.950878 16 C 5.566987 4.248858 4.218082 4.001622 11.076329 17 C 6.188352 5.228537 5.172221 4.759797 11.240965 18 C 6.480305 5.909389 5.551290 4.993215 11.045374 19 C 5.720191 5.397873 4.773864 4.965393 11.291339 20 C 4.790555 4.292774 3.550328 4.489900 11.404089 21 C 5.789274 4.341411 3.766942 2.407524 9.951613 22 C 7.091376 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255111 7.183477 2.306171 7.770789 24 C 9.307861 7.569490 7.258463 1.376668 6.866863 25 C 10.636317 8.983057 8.586944 2.458409 5.391225 26 C 11.812565 10.040199 9.744163 3.736381 4.832167 27 C 13.047316 11.342772 10.980883 4.875602 3.509408 28 C 13.224810 11.694981 11.193740 5.074080 2.595322 29 C 12.193002 10.809218 10.209109 4.227290 3.511381 30 C 10.865996 9.435929 8.869643 2.843753 4.834318 31 C 14.584240 13.101581 12.564393 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148646 3.228254 2.129892 7.348103 14.530735 34 H 5.852543 4.211132 4.460618 4.124730 11.207411 35 H 7.527409 6.992471 6.631723 5.388858 10.716045 36 H 6.043895 4.889517 4.045173 2.564755 9.716884 37 H 10.054819 8.032610 8.076627 3.348709 7.733640 38 H 11.852752 9.950850 9.786005 4.090287 5.633831 39 H 13.956583 12.179329 11.879757 5.838746 3.489605 40 H 12.511712 11.286186 10.589259 4.860620 3.493034 41 H 10.090123 8.811874 8.149827 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960676 12.152904 43 H 4.154914 2.790444 2.084614 5.115212 12.454119 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615593 1.517734 0.000000 15 C 4.680083 4.131114 2.687287 1.565049 0.000000 16 C 5.075394 5.051988 3.896607 2.591104 1.482717 17 C 5.831807 5.769916 4.997885 3.828723 2.454722 18 C 6.420078 5.923766 5.313463 4.369765 2.813793 19 C 5.880956 5.002127 4.510772 3.882129 2.425416 20 C 4.915477 3.924081 3.181873 2.683271 1.472571 21 C 5.488507 4.801288 2.599132 1.471723 1.581687 22 C 6.617467 6.182495 3.884517 2.622742 2.681130 23 C 8.507604 8.410277 6.087729 4.796097 4.887176 24 C 8.803027 8.386417 6.042506 4.837521 4.723853 25 C 10.203482 9.658053 7.322798 6.191117 5.953969 26 C 11.288789 10.873959 8.488793 7.335695 7.193072 27 C 12.581049 12.067119 9.696137 8.585979 8.361296 28 C 12.892436 12.178948 9.888072 8.853125 8.484821 29 C 11.961976 11.113193 8.913049 7.937716 7.470621 30 C 10.597495 9.809866 7.586681 6.568782 6.139933 31 C 14.289507 13.516043 11.248581 10.248155 9.840719 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123563 5.452535 4.160390 2.760434 2.221623 35 H 7.487795 6.976916 6.342147 5.359618 3.797980 36 H 5.964515 4.904567 2.758846 2.181697 2.211475 37 H 9.279817 9.333725 7.032228 5.737961 5.863565 38 H 11.218083 10.984306 8.576767 7.390340 7.387659 39 H 13.432848 13.002695 10.603215 9.479043 9.310667 40 H 12.389245 11.395550 9.305745 8.417704 7.852810 41 H 9.921520 9.004406 6.888201 5.944428 5.410494 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901872 3.177172 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725795 4.038879 3.620612 2.644910 22 C 3.104069 4.127121 4.621829 4.560541 3.864022 23 C 4.749565 5.578045 6.285477 6.595038 6.128449 24 C 4.827642 5.531230 5.927204 6.117652 5.736738 25 C 6.067571 6.585381 6.785199 7.002212 6.782395 26 C 7.181504 7.699382 8.009390 8.322481 8.108997 27 C 8.371953 8.778220 8.951772 9.268463 9.156066 28 C 8.607314 8.896299 8.841129 9.080310 9.073105 29 C 7.711431 7.960789 7.756763 7.893881 7.915873 30 C 6.402139 6.756046 6.652921 6.765550 6.684026 31 C 9.965155 10.178228 10.037264 10.281085 10.346901 32 H 5.610207 6.297462 7.014717 6.626628 5.763085 33 H 5.521699 6.145512 6.050644 4.955799 3.930049 34 H 1.082012 2.111380 3.399327 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351446 3.677943 2.713039 37 H 5.576293 6.349205 7.144612 7.560280 7.137608 38 H 7.277502 7.886018 8.378724 8.743497 8.450270 39 H 9.256184 9.672175 9.917143 10.284059 10.163968 40 H 8.173707 8.321204 7.930567 7.993088 8.107865 41 H 5.810706 6.126992 5.869627 5.857364 5.793994 42 H 4.299661 5.241497 5.259020 4.250285 2.948866 43 H 4.684332 5.885546 6.293555 5.540446 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508898 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212489 4.271560 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467981 10.897947 33 H 5.015755 6.466232 8.799929 8.613833 9.790028 34 H 2.970568 3.095095 4.331108 4.712705 6.045223 35 H 4.853024 5.237658 6.648670 6.199385 6.863616 36 H 1.085218 2.126520 4.476675 3.905409 4.939791 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216828 7.364720 43 H 3.071438 4.103665 6.084773 6.131386 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624969 12.745119 11.370422 33 H 11.060639 12.184817 12.180466 11.044712 9.796926 34 H 7.015359 8.278887 8.687558 7.934753 6.606645 35 H 8.041342 8.861637 8.658174 7.583801 6.612795 36 H 6.244968 7.312049 7.310658 6.236725 4.949909 37 H 2.926047 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609153 9.727350 9.769068 8.696811 7.431323 43 H 8.483089 9.704556 9.980971 9.093737 7.780757 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469373 4.163579 0.000000 34 H 10.076761 5.522955 6.069676 0.000000 35 H 9.764803 8.052920 7.048873 4.189956 0.000000 36 H 8.628122 6.888607 4.887026 3.979840 5.095581 37 H 6.626176 9.743992 9.777929 5.031117 7.448068 38 H 4.584320 11.783610 11.265959 6.951148 8.482838 39 H 2.673876 14.058050 13.157515 9.082836 9.814649 40 H 2.675495 13.214898 11.231983 8.519282 7.681409 41 H 4.599064 10.739688 8.923914 6.167862 5.861605 42 H 11.075939 5.193387 2.573587 4.777061 6.232670 43 H 11.342307 4.808166 3.534780 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283912 0.000000 39 H 8.303450 4.712076 2.456257 0.000000 40 H 6.566179 6.320938 4.954723 4.299458 0.000000 41 H 4.166706 4.772105 4.293532 4.954556 2.478842 42 H 2.497740 7.499051 8.825642 10.684810 8.972520 43 H 3.210390 6.966718 8.492532 10.558834 9.547255 41 42 43 41 H 0.000000 42 H 6.632680 0.000000 43 H 7.177247 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241862 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903889308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562937586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2547 1766. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001298 -0.000000311 0.000000226 2 9 0.000000019 -0.000001661 0.000000199 3 9 -0.000001162 0.000000704 -0.000000243 4 8 0.000000974 0.000000386 0.000000060 5 1 0.000001070 0.000000565 0.000000067 6 7 0.000000120 0.000001384 -0.000000067 7 7 0.000000631 0.000001151 -0.000000001 8 7 0.000000211 0.000001233 -0.000000009 9 7 -0.000000010 0.000000193 -0.000000075 10 7 -0.000000937 -0.000001105 -0.000000102 11 6 0.000000576 0.000001083 0.000000057 12 6 -0.000000144 0.000001578 -0.000000050 13 6 0.000000231 0.000001370 -0.000000015 14 6 0.000000368 0.000000463 -0.000000025 15 6 0.000000194 0.000000116 0.000000200 16 6 -0.000000074 -0.000000729 -0.000000120 17 6 -0.000001096 -0.000001104 -0.000000191 18 6 -0.000000923 -0.000000692 0.000000065 19 6 -0.000001467 -0.000000815 0.000000027 20 6 -0.000001079 0.000000711 -0.000000256 21 6 0.000000034 0.000000504 -0.000000079 22 6 0.000000283 0.000000061 -0.000000026 23 6 0.000001134 -0.000000650 0.000000068 24 6 0.000000400 -0.000000530 -0.000000029 25 6 0.000000236 -0.000000536 0.000000030 26 6 0.000000487 -0.000000837 0.000000218 27 6 0.000000331 -0.000000973 -0.000000017 28 6 -0.000000383 -0.000000820 -0.000000039 29 6 -0.000000797 -0.000000567 -0.000000046 30 6 -0.000000392 -0.000000240 0.000000089 31 6 -0.000000571 -0.000000972 0.000000019 32 1 0.000000934 0.000000898 0.000000047 33 1 -0.000000628 0.000001812 -0.000000070 34 1 0.000000510 -0.000000916 0.000000045 35 1 -0.000001510 -0.000001479 0.000000015 36 1 -0.000000368 0.000000791 -0.000000016 37 1 0.000001587 -0.000000765 0.000000080 38 1 0.000001155 -0.000000797 0.000000092 39 1 0.000000662 -0.000001090 0.000000014 40 1 -0.000001327 -0.000000514 -0.000000085 41 1 -0.000000817 -0.000000235 -0.000000037 42 1 -0.000000309 0.000001578 -0.000000041 43 1 0.000000549 0.000001755 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000139 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.23D-11 DEPred=-2.31D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00336 0.00399 0.00665 0.01074 0.01344 Eigenvalues --- 0.01375 0.01568 0.01580 0.01759 0.01831 Eigenvalues --- 0.01906 0.01962 0.02054 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02297 0.02382 0.02400 Eigenvalues --- 0.02484 0.02536 0.02639 0.02679 0.03134 Eigenvalues --- 0.03632 0.04375 0.04863 0.05506 0.05631 Eigenvalues --- 0.05881 0.06266 0.06790 0.06946 0.07433 Eigenvalues --- 0.08236 0.08706 0.09302 0.10606 0.12304 Eigenvalues --- 0.13164 0.15358 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16019 0.16049 0.16088 0.16252 Eigenvalues --- 0.16836 0.17609 0.19524 0.21122 0.21240 Eigenvalues --- 0.22017 0.22620 0.22920 0.23631 0.23895 Eigenvalues --- 0.24056 0.24722 0.24818 0.24979 0.25024 Eigenvalues --- 0.25706 0.25755 0.25981 0.27228 0.28050 Eigenvalues --- 0.29572 0.30211 0.31083 0.31907 0.33170 Eigenvalues --- 0.33453 0.33896 0.34402 0.34977 0.35031 Eigenvalues --- 0.35214 0.35333 0.35397 0.35421 0.35456 Eigenvalues --- 0.35491 0.35620 0.35668 0.35866 0.36036 Eigenvalues --- 0.36082 0.36667 0.37797 0.40947 0.42508 Eigenvalues --- 0.42594 0.44048 0.44732 0.45899 0.46634 Eigenvalues --- 0.47479 0.47729 0.48396 0.49746 0.50510 Eigenvalues --- 0.51564 0.52036 0.52814 0.53065 0.54600 Eigenvalues --- 0.55106 0.56687 0.58322 0.59177 0.61476 Eigenvalues --- 0.64296 0.69035 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.23737614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29997 0.70003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 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-0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.474806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678168 5.265786 7.283562 2 9 0 -1.111015 8.030005 3.892768 3 9 0 3.897588 9.709773 3.962302 4 8 0 3.114816 5.645536 4.846765 5 1 0 3.305225 5.419892 3.914585 6 7 0 5.271698 7.433080 0.934580 7 7 0 4.407529 6.016287 2.458076 8 7 0 4.979576 7.079152 3.073179 9 7 0 2.051277 7.512394 8.467069 10 7 0 -0.486766 9.388456 15.400590 11 6 0 4.606375 6.279129 1.178540 12 6 0 5.483540 7.910203 2.148497 13 6 0 4.950064 7.183756 4.521717 14 6 0 3.545543 6.938748 5.042109 15 6 0 2.435115 8.036280 4.933707 16 6 0 1.072688 7.564833 4.587322 17 6 0 0.123245 8.443640 4.216087 18 6 0 0.363702 9.863863 4.398339 19 6 0 1.651383 10.255470 4.347535 20 6 0 2.672409 9.404201 4.442840 21 6 0 3.087072 7.561463 6.294307 22 6 0 2.307750 6.889520 7.353866 23 6 0 1.028130 5.482504 8.855837 24 6 0 1.325787 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646777 26 6 0 0.400856 6.469993 11.652985 27 6 0 0.030709 7.006954 12.875395 28 6 0 0.199845 8.375815 13.111743 29 6 0 0.742303 9.196082 12.116967 30 6 0 1.107093 8.648736 10.896918 31 6 0 -0.179917 8.936374 14.377801 32 1 0 4.258750 5.613530 0.402109 33 1 0 5.981534 8.834237 2.400722 34 1 0 0.846882 6.508621 4.651951 35 1 0 -0.458168 10.489146 4.741348 36 1 0 3.722786 8.338677 6.706017 37 1 0 0.461489 4.693817 9.328492 38 1 0 0.278802 5.404575 11.491287 39 1 0 -0.383043 6.371469 13.650055 40 1 0 0.873971 10.256037 12.302690 41 1 0 1.528073 9.277146 10.121273 42 1 0 5.324957 8.165703 4.797661 43 1 0 5.599272 6.415118 4.949519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975417 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129946 4.330849 0.977819 0.000000 6 N 7.610532 7.060186 4.029716 4.811719 4.098826 7 N 5.594460 6.047126 4.020519 2.741240 1.921505 8 N 5.649329 6.218613 2.980169 2.945877 2.502910 9 N 2.566544 5.585001 5.341373 4.209855 5.164887 10 N 9.357857 11.604527 12.253989 11.762826 12.730161 11 C 6.846353 6.566670 4.474486 4.010244 3.149162 12 C 6.916841 6.822389 3.007255 4.245022 3.750436 13 C 4.691663 6.152105 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594709 2.338236 3.601594 2.814480 3.168213 17 C 4.682515 1.341278 3.989130 4.144471 4.399881 18 C 5.585216 2.406953 3.564017 5.056085 5.351210 19 C 5.789465 3.576360 2.343421 4.862340 5.128884 20 C 5.117098 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996785 4.688722 2.912801 3.870842 23 C 1.715099 5.974760 7.074622 4.522554 5.441052 24 C 2.543793 6.103482 6.661278 4.951509 5.917028 25 C 3.990563 7.097473 7.702966 6.407598 7.375249 26 C 4.708874 8.058558 9.048199 7.373598 8.331921 27 C 6.083945 9.112505 10.084702 8.707702 9.671470 28 C 6.769447 9.318124 9.958163 9.179398 10.147343 29 C 6.299593 8.510698 8.758897 8.431550 9.386546 30 C 4.982652 7.372988 7.549938 7.046596 8.000637 31 C 8.200849 10.565243 11.211905 10.607805 11.575437 32 H 7.357630 6.845321 5.439174 4.589616 3.644749 33 H 7.422596 7.292273 2.747349 4.936498 4.594797 34 H 3.026722 2.593131 4.475466 2.434418 2.787919 35 H 6.189529 2.682102 4.492988 6.019791 6.367417 36 H 3.735865 5.601364 3.072203 3.328582 4.060265 37 H 2.447283 6.568867 8.109413 5.294506 6.158279 38 H 4.436490 8.158552 9.397657 7.228466 8.158792 39 H 6.782577 9.923977 11.104982 9.500521 10.454099 40 H 7.123270 8.923126 8.888348 9.048145 9.982965 41 H 4.915907 6.878548 6.613221 6.597483 7.520615 42 H 5.280937 6.500691 2.262601 3.352369 3.521167 43 H 4.705718 6.982302 3.837327 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692319 14.241991 13.681332 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432270 1.452609 4.906809 12.360005 14 C 4.482831 2.875966 2.439846 3.780509 11.382386 15 C 4.939947 3.754935 3.294228 3.592552 10.950864 16 C 5.567008 4.248865 4.218091 4.001602 11.076293 17 C 6.188383 5.228550 5.172235 4.759766 11.240903 18 C 6.480336 5.909399 5.551302 4.993183 11.045309 19 C 5.720212 5.397876 4.773871 4.965373 11.291298 20 C 4.790565 4.292772 3.550330 4.489894 11.404075 21 C 5.789279 4.341410 3.766943 2.407524 9.951613 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569489 7.258464 1.376669 6.866863 25 C 10.636322 8.983057 8.586947 2.458409 5.391225 26 C 11.812572 10.040201 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980889 4.875603 3.509407 28 C 13.224815 11.694981 11.193745 5.074080 2.595322 29 C 12.193006 10.809216 10.209112 4.227289 3.511381 30 C 10.866000 9.435927 8.869646 2.843752 4.834318 31 C 14.584245 13.101581 12.564399 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348112 14.530748 34 H 5.852561 4.211139 4.460627 4.124712 11.207377 35 H 7.527442 6.992482 6.631735 5.388818 10.715959 36 H 6.043899 4.889516 4.045174 2.564760 9.716891 37 H 10.054822 8.032607 8.076625 3.348709 7.733641 38 H 11.852760 9.950853 9.786012 4.090289 5.633831 39 H 13.956590 12.179331 11.879764 5.838747 3.489605 40 H 12.511715 11.286183 10.589261 4.860618 3.493034 41 H 10.090126 8.811870 8.149827 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152916 43 H 4.154912 2.790449 2.084614 5.115217 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615597 1.517734 0.000000 15 C 4.680088 4.131124 2.687286 1.565048 0.000000 16 C 5.075409 5.052006 3.896610 2.591105 1.482717 17 C 5.831831 5.769943 4.997890 3.828725 2.454723 18 C 6.420101 5.923792 5.313465 4.369765 2.813793 19 C 5.880969 5.002146 4.510771 3.882127 2.425415 20 C 4.915481 3.924092 3.181872 2.683271 1.472572 21 C 5.488509 4.801293 2.599130 1.471724 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087727 4.796096 4.887175 24 C 8.803028 8.386422 6.042509 4.837522 4.723848 25 C 10.203483 9.658059 7.322803 6.191118 5.953960 26 C 11.288791 10.873967 8.488801 7.335698 7.193063 27 C 12.581052 12.067127 9.696146 8.585982 8.361285 28 C 12.892436 12.178956 9.888080 8.853126 8.484809 29 C 11.961975 11.113200 8.913055 7.937716 7.470608 30 C 10.597494 9.809872 7.586685 6.568781 6.139921 31 C 14.289508 13.516051 11.248590 10.248156 9.840705 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123577 5.452551 4.160393 2.760435 2.221624 35 H 7.487819 6.976941 6.342146 5.359616 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032225 5.737960 5.863565 38 H 11.218087 10.984316 8.576776 7.390344 7.387653 39 H 13.432851 13.002704 10.603225 9.479046 9.310656 40 H 12.389243 11.395556 9.305750 8.417704 7.852796 41 H 9.921518 9.004410 6.888203 5.944426 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104061 4.127107 4.621816 4.560533 3.864022 23 C 4.749558 5.578031 6.285464 6.595031 6.128450 24 C 4.827624 5.531200 5.927175 6.117635 5.736735 25 C 6.067546 6.585340 6.785157 7.002187 6.782388 26 C 7.181478 7.699338 8.009346 8.322454 8.108990 27 C 8.371923 8.778169 8.951720 9.268432 9.156056 28 C 8.607281 8.896245 8.841071 9.080275 9.073093 29 C 7.711399 7.960736 7.756707 7.893846 7.915861 30 C 6.402112 6.756000 6.652872 6.765520 6.684016 31 C 9.965120 10.178170 10.037202 10.281046 10.346887 32 H 5.610221 6.297487 7.014740 6.626639 5.763087 33 H 5.521718 6.145540 6.050672 4.955823 3.930065 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378066 4.351438 3.677939 2.713043 37 H 5.576288 6.349194 7.144602 7.560275 7.137610 38 H 7.277479 7.885979 8.378686 8.743475 8.450264 39 H 9.256154 9.672123 9.917091 10.284027 10.163958 40 H 8.173675 8.321149 7.930507 7.993050 8.107851 41 H 5.810680 6.126949 5.869581 5.857335 5.793984 42 H 4.299661 5.241497 5.259017 4.250280 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050944 9.467981 10.897947 33 H 5.015762 6.466239 8.799933 8.613840 9.790038 34 H 2.970566 3.095087 4.331100 4.712688 6.045200 35 H 4.853013 5.237639 6.648652 6.199347 6.863561 36 H 1.085218 2.126521 4.476676 3.905412 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216832 7.364726 43 H 3.071435 4.103664 6.084770 6.131389 7.412064 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243897 13.624966 12.745116 11.370419 33 H 11.060650 12.184829 12.180478 11.044722 9.796935 34 H 7.015334 8.278859 8.687528 7.934724 6.606619 35 H 8.041284 8.861568 8.658098 7.583727 6.612730 36 H 6.244974 7.312055 7.310665 6.236731 4.949914 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769077 8.696818 7.431328 43 H 8.483101 9.704570 9.980984 9.093746 7.780764 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469385 4.163579 0.000000 34 H 10.076729 5.522969 6.069693 0.000000 35 H 9.764720 8.052946 7.048901 4.189956 0.000000 36 H 8.628129 6.888609 4.887032 3.979839 5.095568 37 H 6.626177 9.743991 9.777933 5.031110 7.448053 38 H 4.584320 11.783612 11.265971 6.951126 8.482787 39 H 2.673876 14.058050 13.157528 9.082807 9.814579 40 H 2.675496 13.214894 11.231994 8.519253 7.681330 41 H 4.599063 10.739685 8.923923 6.167839 5.861544 42 H 11.075950 5.193386 2.573586 4.777061 6.232664 43 H 11.342322 4.808168 3.534774 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566184 6.320940 4.954723 4.299459 0.000000 41 H 4.166709 4.772107 4.293532 4.954555 2.478841 42 H 2.497738 7.499050 8.825653 10.684822 8.972526 43 H 3.210384 6.966714 8.492546 10.558850 9.547264 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908748958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567797161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2659 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001145 -0.000000157 0.000000026 2 9 -0.000000321 -0.000001824 -0.000000060 3 9 -0.000001206 0.000000814 0.000000058 4 8 0.000000988 0.000000470 0.000000051 5 1 0.000001103 0.000000479 0.000000057 6 7 -0.000000005 0.000001444 -0.000000044 7 7 0.000000860 0.000000981 0.000000039 8 7 0.000000231 0.000001342 -0.000000021 9 7 0.000000174 -0.000000077 -0.000000042 10 7 -0.000000801 -0.000001123 -0.000000016 11 6 0.000000642 0.000001079 0.000000031 12 6 -0.000000259 0.000001571 -0.000000020 13 6 0.000000153 0.000001376 0.000000010 14 6 0.000000316 0.000000675 0.000000075 15 6 -0.000000326 0.000000207 -0.000000053 16 6 0.000000032 -0.000000616 0.000000081 17 6 -0.000000362 -0.000001086 0.000000015 18 6 -0.000001285 -0.000001138 -0.000000139 19 6 -0.000001275 -0.000000254 -0.000000109 20 6 -0.000000891 0.000000026 -0.000000031 21 6 0.000000022 0.000000439 0.000000023 22 6 0.000000404 0.000000123 -0.000000004 23 6 0.000001050 -0.000000547 0.000000052 24 6 0.000000479 -0.000000333 0.000000055 25 6 0.000000170 -0.000000504 0.000000029 26 6 0.000000617 -0.000000770 0.000000065 27 6 0.000000374 -0.000000870 0.000000063 28 6 -0.000000333 -0.000000838 0.000000006 29 6 -0.000000786 -0.000000597 -0.000000009 30 6 -0.000000544 -0.000000409 -0.000000038 31 6 -0.000000655 -0.000000981 -0.000000047 32 1 0.000000972 0.000000873 0.000000032 33 1 -0.000000702 0.000001847 -0.000000074 34 1 0.000000529 -0.000000741 0.000000049 35 1 -0.000001532 -0.000001381 -0.000000107 36 1 -0.000000428 0.000000759 -0.000000065 37 1 0.000001481 -0.000000818 0.000000113 38 1 0.000001168 -0.000000849 0.000000075 39 1 0.000000706 -0.000001111 0.000000063 40 1 -0.000001321 -0.000000502 -0.000000070 41 1 -0.000000852 -0.000000226 -0.000000060 42 1 -0.000000326 0.000001542 -0.000000055 43 1 0.000000593 0.000001706 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000074 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 195 DE= 1.36D-12 DEPred=-6.47D-11 R=-2.11D-02 Trust test=-2.11D-02 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00334 0.00454 0.00670 0.01076 0.01340 Eigenvalues --- 0.01373 0.01578 0.01584 0.01761 0.01831 Eigenvalues --- 0.01906 0.01963 0.02055 0.02082 0.02106 Eigenvalues --- 0.02140 0.02164 0.02167 0.02203 0.02212 Eigenvalues --- 0.02223 0.02252 0.02298 0.02382 0.02398 Eigenvalues --- 0.02488 0.02536 0.02639 0.02681 0.03154 Eigenvalues --- 0.03632 0.04444 0.04859 0.05500 0.05632 Eigenvalues --- 0.05882 0.06267 0.06799 0.06948 0.07435 Eigenvalues --- 0.08237 0.08694 0.09300 0.10603 0.12291 Eigenvalues --- 0.13169 0.15353 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16049 0.16088 0.16251 Eigenvalues --- 0.16832 0.17607 0.19524 0.21101 0.21229 Eigenvalues --- 0.22017 0.22624 0.22921 0.23630 0.23894 Eigenvalues --- 0.24061 0.24718 0.24819 0.24976 0.25024 Eigenvalues --- 0.25707 0.25743 0.25981 0.27232 0.28052 Eigenvalues --- 0.29560 0.30211 0.31080 0.31865 0.33170 Eigenvalues --- 0.33443 0.33895 0.34396 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35419 0.35456 Eigenvalues --- 0.35483 0.35621 0.35668 0.35863 0.36034 Eigenvalues --- 0.36080 0.36669 0.37774 0.40928 0.42495 Eigenvalues --- 0.42591 0.44018 0.44734 0.45899 0.46634 Eigenvalues --- 0.47470 0.47717 0.48401 0.49715 0.50507 Eigenvalues --- 0.51440 0.52002 0.52805 0.53024 0.54603 Eigenvalues --- 0.54958 0.56689 0.58315 0.59120 0.61468 Eigenvalues --- 0.64292 0.69022 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.25332193D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34182457D-03 Quartic linear search produced a step of -0.58229. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 -0.00000 0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 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0.00000 -0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 -0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 -0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 -0.00000 0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 -0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88734 A17 1.90446 -0.00000 -0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 0.00000 0.00000 -0.00000 0.00000 1.90823 A21 1.97408 0.00000 -0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 -0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 -0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 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-3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 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 0.000011 0.000004 NO Predicted change in Energy=-1.700825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265794 7.283557 2 9 0 -1.111008 8.029997 3.892737 3 9 0 3.897595 9.709775 3.962318 4 8 0 3.114815 5.645537 4.846769 5 1 0 3.305226 5.419891 3.914590 6 7 0 5.271692 7.433086 0.934585 7 7 0 4.407531 6.016287 2.458080 8 7 0 4.979576 7.079153 3.073184 9 7 0 2.051279 7.512394 8.467073 10 7 0 -0.486757 9.388451 15.400599 11 6 0 4.606374 6.279133 1.178544 12 6 0 5.483535 7.910208 2.148503 13 6 0 4.950065 7.183754 4.521722 14 6 0 3.545542 6.938749 5.042112 15 6 0 2.435113 8.036280 4.933706 16 6 0 1.072689 7.564831 4.587313 17 6 0 0.123249 8.443635 4.216064 18 6 0 0.363703 9.863858 4.398311 19 6 0 1.651384 10.255468 4.347519 20 6 0 2.672409 9.404200 4.442838 21 6 0 3.087067 7.561465 6.294308 22 6 0 2.307745 6.889523 7.353867 23 6 0 1.028117 5.482510 8.855835 24 6 0 1.325785 6.727931 9.335112 25 6 0 0.937907 7.282067 10.646781 26 6 0 0.400863 6.469992 11.652991 27 6 0 0.030718 7.006951 12.875402 28 6 0 0.199852 8.375813 13.111750 29 6 0 0.742306 9.196081 12.116974 30 6 0 1.107094 8.648736 10.896923 31 6 0 -0.179909 8.936370 14.377809 32 1 0 4.258748 5.613535 0.402112 33 1 0 5.981527 8.834242 2.400728 34 1 0 0.846883 6.508619 4.651946 35 1 0 -0.458171 10.489143 4.741310 36 1 0 3.722779 8.338682 6.706018 37 1 0 0.461469 4.693827 9.328487 38 1 0 0.278811 5.404573 11.491293 39 1 0 -0.383031 6.371465 13.650062 40 1 0 0.873973 10.256036 12.302697 41 1 0 1.528071 9.277147 10.121278 42 1 0 5.324962 8.165698 4.797669 43 1 0 5.599269 6.415111 4.949522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975411 5.283237 0.000000 4 O 2.854146 4.945039 4.232379 0.000000 5 H 3.744471 5.129937 4.330852 0.977819 0.000000 6 N 7.610530 7.060158 4.029718 4.811719 4.098826 7 N 5.594461 6.047110 4.020524 2.741242 1.921507 8 N 5.649330 6.218600 2.980170 2.945877 2.502911 9 N 2.566544 5.585026 5.341365 4.209854 5.164886 10 N 9.357857 11.604566 12.253981 11.762825 12.730161 11 C 6.846352 6.566644 4.474491 4.010245 3.149163 12 C 6.916839 6.822367 3.007254 4.245022 3.750436 13 C 4.691666 6.152101 2.793100 2.416590 2.487029 14 C 3.363036 4.918876 2.994742 1.376983 1.906826 15 C 3.710847 3.695758 2.425497 2.487007 2.939589 16 C 3.594703 2.338236 3.601596 2.814478 3.168208 17 C 4.682511 1.341278 3.989133 4.144468 4.399874 18 C 5.585214 2.406953 3.564018 5.056083 5.351204 19 C 5.789463 3.576361 2.343421 4.862339 5.128881 20 C 5.117093 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859105 3.272670 2.401442 3.208892 22 C 1.742937 4.996796 4.688715 2.912800 3.870841 23 C 1.715099 5.974770 7.074615 4.522554 5.441051 24 C 2.543793 6.103506 6.661270 4.951508 5.917027 25 C 3.990563 7.097504 7.702958 6.407597 7.375249 26 C 4.708875 8.058592 9.048192 7.373596 8.331919 27 C 6.083945 9.112542 10.084694 8.707701 9.671469 28 C 6.769447 9.318162 9.958155 9.179397 10.147343 29 C 6.299593 8.510733 8.758889 8.431550 9.386547 30 C 4.982652 7.373021 7.549930 7.046596 8.000637 31 C 8.200849 10.565282 11.211897 10.607805 11.575437 32 H 7.357628 6.845293 5.439180 4.589616 3.644750 33 H 7.422594 7.292253 2.747343 4.936496 4.594797 34 H 3.026714 2.593130 4.475470 2.434416 2.787915 35 H 6.189529 2.682102 4.492988 6.019790 6.367412 36 H 3.735867 5.601368 3.072188 3.328582 4.060265 37 H 2.447283 6.568873 8.109406 5.294506 6.158279 38 H 4.436490 8.158584 9.397649 7.228463 8.158789 39 H 6.782577 9.924014 11.104974 9.500519 10.454097 40 H 7.123270 8.923161 8.888341 9.048145 9.982966 41 H 4.915907 6.878578 6.613213 6.597484 7.520616 42 H 5.280940 6.500694 2.262600 3.352369 3.521167 43 H 4.705723 6.982296 3.837326 2.602943 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152777 0.000000 10 N 15.692315 14.241992 13.681331 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201595 14.609847 13 C 3.610147 2.432270 1.452609 4.906807 12.360004 14 C 4.482828 2.875966 2.439846 3.780509 11.382386 15 C 4.939939 3.754934 3.294226 3.592557 10.950869 16 C 5.566993 4.248857 4.218084 4.001615 11.076309 17 C 6.188358 5.228537 5.172224 4.759789 11.240935 18 C 6.480310 5.909386 5.551291 4.993207 11.045344 19 C 5.720191 5.397867 4.773863 4.965390 11.291322 20 C 4.790554 4.292769 3.550326 4.489900 11.404082 21 C 5.789275 4.341411 3.766943 2.407524 9.951614 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195590 7.255110 7.183477 2.306171 7.770789 24 C 9.307862 7.569489 7.258464 1.376669 6.866863 25 C 10.636318 8.983057 8.586946 2.458409 5.391224 26 C 11.812568 10.040200 9.744166 3.736382 4.832167 27 C 13.047319 11.342773 10.980887 4.875603 3.509407 28 C 13.224812 11.694982 11.193744 5.074081 2.595322 29 C 12.193003 10.809218 10.209112 4.227291 3.511381 30 C 10.865996 9.435929 8.869645 2.843753 4.834318 31 C 14.584242 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177899 33 H 2.148646 3.228254 2.129892 7.348106 14.530742 34 H 5.852551 4.211135 4.460623 4.124721 11.207389 35 H 7.527414 6.992469 6.631724 5.388848 10.716006 36 H 6.043896 4.889517 4.045174 2.564757 9.716890 37 H 10.054819 8.032609 8.076626 3.348709 7.733639 38 H 11.852755 9.950852 9.786009 4.090288 5.633831 39 H 13.956586 12.179331 11.879761 5.838746 3.489605 40 H 12.511712 11.286185 10.589262 4.860620 3.493034 41 H 10.090123 8.811873 8.149828 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960679 12.152914 43 H 4.154913 2.790445 2.084613 5.115215 12.454135 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680083 4.131117 2.687287 1.565049 0.000000 16 C 5.075396 5.051994 3.896609 2.591105 1.482717 17 C 5.831809 5.769924 4.997887 3.828725 2.454723 18 C 6.420079 5.923772 5.313465 4.369765 2.813793 19 C 5.880952 5.002129 4.510772 3.882128 2.425416 20 C 4.915473 3.924082 3.181874 2.683271 1.472572 21 C 5.488507 4.801290 2.599132 1.471723 1.581687 22 C 6.617468 6.182496 3.884517 2.622742 2.681129 23 C 8.507603 8.410277 6.087728 4.796096 4.887174 24 C 8.803027 8.386419 6.042508 4.837521 4.723851 25 C 10.203481 9.658055 7.322802 6.191118 5.953964 26 C 11.288790 10.873963 8.488798 7.335697 7.193067 27 C 12.581050 12.067123 9.696144 8.585981 8.361290 28 C 12.892435 12.178952 9.888079 8.853126 8.484814 29 C 11.961975 11.113196 8.913055 7.937716 7.470614 30 C 10.597494 9.809869 7.586685 6.568782 6.139927 31 C 14.289507 13.516048 11.248589 10.248156 9.840711 32 H 1.080144 3.134436 4.462587 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062490 4.430550 34 H 5.123569 5.452543 4.160393 2.760435 2.221624 35 H 7.487796 6.976921 6.342147 5.359617 3.797979 36 H 5.964515 4.904569 2.758847 2.181698 2.211474 37 H 9.279817 9.333725 7.032227 5.737960 5.863562 38 H 11.218085 10.984310 8.576772 7.390342 7.387656 39 H 13.432849 13.002699 10.603222 9.479045 9.310661 40 H 12.389243 11.395553 9.305752 8.417705 7.852802 41 H 9.921518 9.004408 6.888205 5.944428 5.410488 42 H 4.144100 2.666178 1.086697 2.175199 2.895943 43 H 3.901872 3.177171 1.093293 2.121453 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725795 4.038878 3.620611 2.644911 22 C 3.104066 4.127118 4.621827 4.560540 3.864023 23 C 4.749560 5.578039 6.285473 6.595036 6.128449 24 C 4.827635 5.531220 5.927196 6.117649 5.736738 25 C 6.067559 6.585366 6.785185 7.002205 6.782393 26 C 7.181492 7.699365 8.009375 8.322473 8.108995 27 C 8.371938 8.778198 8.951752 9.268453 9.156062 28 C 8.607297 8.896275 8.841105 9.080297 9.073100 29 C 7.711415 7.960765 7.756740 7.893868 7.915868 30 C 6.402126 6.756027 6.652902 6.765541 6.684022 31 C 9.965136 10.178201 10.037237 10.281069 10.346895 32 H 5.610208 6.297463 7.014716 6.626622 5.763079 33 H 5.521707 6.145522 6.050652 4.955806 3.930054 34 H 1.082012 2.111381 3.399327 3.844317 3.429383 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351444 3.677942 2.713040 37 H 5.576288 6.349199 7.144608 7.560278 7.137608 38 H 7.277492 7.886004 8.378712 8.743491 8.450269 39 H 9.256169 9.672153 9.917122 10.284048 10.163964 40 H 8.173690 8.321179 7.930541 7.993074 8.107859 41 H 5.810694 6.126975 5.869610 5.857355 5.793991 42 H 4.299664 5.241501 5.259023 4.250288 2.948869 43 H 4.684333 5.885547 6.293555 5.540445 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486394 5.518876 4.950487 3.764434 2.421399 30 C 5.127038 4.133962 3.767926 2.485271 1.399635 31 C 8.826465 7.727469 6.624249 5.707286 4.231643 32 H 6.315476 7.332220 9.050943 9.467980 10.897946 33 H 5.015757 6.466235 8.799930 8.613835 9.790033 34 H 2.970567 3.095090 4.331099 4.712695 6.045209 35 H 4.853021 5.237654 6.648665 6.199374 6.863597 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288651 4.841481 2.741017 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946886 6.154675 5.889920 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759203 4.155282 6.490846 6.216831 7.364725 43 H 3.071438 4.103665 6.084772 6.131388 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370419 33 H 11.060644 12.184823 12.180472 11.044718 9.796930 34 H 7.015344 8.278870 8.687539 7.934735 6.606629 35 H 8.041322 8.861610 8.658142 7.583770 6.612770 36 H 6.244972 7.312053 7.310663 6.236730 4.949912 37 H 2.926047 4.256372 5.285692 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727357 9.769076 8.696818 7.431328 43 H 8.483097 9.704566 9.980983 9.093747 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076740 5.522960 6.069685 0.000000 35 H 9.764766 8.052919 7.048881 4.189955 0.000000 36 H 8.628128 6.888607 4.887028 3.979839 5.095576 37 H 6.626175 9.743991 9.777930 5.031108 7.448062 38 H 4.584320 11.783611 11.265965 6.951135 8.482822 39 H 2.673876 14.058049 13.157522 9.082818 9.814621 40 H 2.675495 13.214894 11.231989 8.519263 7.681375 41 H 4.599063 10.739685 8.923918 6.167848 5.861582 42 H 11.075948 5.193387 2.573588 4.777064 6.232672 43 H 11.342321 4.808165 3.534779 4.762611 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585496 2.283912 0.000000 39 H 8.303455 4.712076 2.456257 0.000000 40 H 6.566183 6.320938 4.954723 4.299458 0.000000 41 H 4.166709 4.772105 4.293533 4.954556 2.478841 42 H 2.497741 7.499051 8.825647 10.684817 8.972528 43 H 3.210392 6.966717 8.492539 10.558845 9.547267 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177253 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907291254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566339459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000008 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3210. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3210. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1180 223. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001346 -0.000000209 0.000000153 2 9 -0.000000389 -0.000001805 -0.000000047 3 9 -0.000001292 0.000000738 -0.000000150 4 8 0.000001031 0.000000499 0.000000018 5 1 0.000001072 0.000000467 0.000000064 6 7 0.000000079 0.000001411 -0.000000046 7 7 0.000000769 0.000001071 0.000000039 8 7 0.000000171 0.000001417 -0.000000042 9 7 -0.000000146 0.000000029 -0.000000241 10 7 -0.000000786 -0.000001123 -0.000000030 11 6 0.000000609 0.000001029 0.000000047 12 6 -0.000000171 0.000001483 0.000000034 13 6 0.000000174 0.000001361 -0.000000024 14 6 0.000000101 0.000000634 0.000000016 15 6 -0.000000239 0.000000172 -0.000000206 16 6 0.000000042 -0.000000591 -0.000000016 17 6 -0.000000274 -0.000001265 0.000000217 18 6 -0.000001321 -0.000001073 -0.000000119 19 6 -0.000001255 -0.000000091 -0.000000012 20 6 -0.000000786 -0.000000037 0.000000052 21 6 -0.000000008 0.000000427 0.000000138 22 6 0.000000398 0.000000166 -0.000000019 23 6 0.000001142 -0.000000544 0.000000063 24 6 0.000000448 -0.000000327 0.000000105 25 6 0.000000172 -0.000000485 0.000000038 26 6 0.000000575 -0.000000739 0.000000005 27 6 0.000000366 -0.000000816 0.000000064 28 6 -0.000000312 -0.000000859 -0.000000036 29 6 -0.000000805 -0.000000609 0.000000026 30 6 -0.000000492 -0.000000475 -0.000000033 31 6 -0.000000693 -0.000000970 -0.000000024 32 1 0.000000976 0.000000873 0.000000015 33 1 -0.000000701 0.000001843 -0.000000074 34 1 0.000000561 -0.000000671 -0.000000031 35 1 -0.000001536 -0.000001386 -0.000000034 36 1 -0.000000330 0.000000694 -0.000000020 37 1 0.000001504 -0.000000868 0.000000162 38 1 0.000001162 -0.000000875 0.000000062 39 1 0.000000696 -0.000001119 0.000000066 40 1 -0.000001310 -0.000000500 -0.000000069 41 1 -0.000000829 -0.000000223 -0.000000067 42 1 -0.000000378 0.000001600 -0.000000081 43 1 0.000000658 0.000001746 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 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 0.000000218 RMS 0.000000055 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 147 196 DE= -3.41D-11 DEPred=-1.70D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00269 0.00340 0.00668 0.01072 0.01351 Eigenvalues --- 0.01392 0.01564 0.01579 0.01768 0.01832 Eigenvalues --- 0.01906 0.01961 0.02049 0.02081 0.02106 Eigenvalues --- 0.02141 0.02164 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02300 0.02383 0.02418 Eigenvalues --- 0.02480 0.02536 0.02638 0.02683 0.03132 Eigenvalues --- 0.03640 0.04339 0.04871 0.05511 0.05630 Eigenvalues --- 0.05882 0.06267 0.06782 0.06959 0.07444 Eigenvalues --- 0.08236 0.08719 0.09305 0.10650 0.12366 Eigenvalues --- 0.13199 0.15371 0.15854 0.15872 0.15999 Eigenvalues --- 0.16008 0.16019 0.16056 0.16094 0.16257 Eigenvalues --- 0.16841 0.17618 0.19529 0.21188 0.21278 Eigenvalues --- 0.22017 0.22620 0.22920 0.23631 0.23897 Eigenvalues --- 0.24048 0.24731 0.24816 0.24993 0.25030 Eigenvalues --- 0.25737 0.25803 0.25981 0.27216 0.28026 Eigenvalues --- 0.29665 0.30218 0.31086 0.31956 0.33171 Eigenvalues --- 0.33442 0.33891 0.34413 0.34979 0.35036 Eigenvalues --- 0.35214 0.35337 0.35398 0.35419 0.35456 Eigenvalues --- 0.35482 0.35621 0.35670 0.35894 0.36044 Eigenvalues --- 0.36094 0.36664 0.37933 0.41059 0.42513 Eigenvalues --- 0.42597 0.44112 0.44868 0.45899 0.46637 Eigenvalues --- 0.47510 0.47739 0.48416 0.49870 0.50502 Eigenvalues --- 0.51823 0.52173 0.52836 0.53187 0.54603 Eigenvalues --- 0.55224 0.56708 0.58317 0.59348 0.61523 Eigenvalues --- 0.64292 0.69044 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.78881882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58281 0.41719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 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D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 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=-9.609709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678149 5.265794 7.283557 2 9 0 -1.111011 8.029999 3.892735 3 9 0 3.897590 9.709777 3.962313 4 8 0 3.114813 5.645538 4.846767 5 1 0 3.305228 5.419891 3.914590 6 7 0 5.271702 7.433079 0.934587 7 7 0 4.407540 6.016283 2.458084 8 7 0 4.979579 7.079152 3.073187 9 7 0 2.051269 7.512397 8.467068 10 7 0 -0.486736 9.388446 15.400607 11 6 0 4.606386 6.279124 1.178548 12 6 0 5.483538 7.910206 2.148505 13 6 0 4.950062 7.183758 4.521724 14 6 0 3.545539 6.938751 5.042111 15 6 0 2.435110 8.036281 4.933703 16 6 0 1.072687 7.564832 4.587310 17 6 0 0.123246 8.443637 4.216063 18 6 0 0.363699 9.863860 4.398312 19 6 0 1.651380 10.255470 4.347520 20 6 0 2.672405 9.404202 4.442837 21 6 0 3.087062 7.561467 6.294307 22 6 0 2.307739 6.889525 7.353864 23 6 0 1.028114 5.482510 8.855833 24 6 0 1.325778 6.727933 9.335109 25 6 0 0.937902 7.282068 10.646779 26 6 0 0.400857 6.469993 11.652988 27 6 0 0.030718 7.006951 12.875402 28 6 0 0.199858 8.375811 13.111752 29 6 0 0.742311 9.196079 12.116976 30 6 0 1.107093 8.648736 10.896923 31 6 0 -0.179895 8.936366 14.377815 32 1 0 4.258766 5.613522 0.402117 33 1 0 5.981526 8.834243 2.400729 34 1 0 0.846881 6.508620 4.651940 35 1 0 -0.458175 10.489144 4.741310 36 1 0 3.722774 8.338683 6.706017 37 1 0 0.461470 4.693825 9.328487 38 1 0 0.278802 5.404575 11.491288 39 1 0 -0.383030 6.371464 13.650062 40 1 0 0.873982 10.256033 12.302701 41 1 0 1.528070 9.277148 10.121278 42 1 0 5.324954 8.165705 4.797669 43 1 0 5.599268 6.415120 4.949529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975413 5.283235 0.000000 4 O 2.854147 4.945039 4.232379 0.000000 5 H 3.744472 5.129942 4.330853 0.977819 0.000000 6 N 7.610530 7.060168 4.029722 4.811717 4.098824 7 N 5.594461 6.047121 4.020529 2.741241 1.921505 8 N 5.649330 6.218605 2.980173 2.945877 2.502910 9 N 2.566544 5.585020 5.341367 4.209854 5.164887 10 N 9.357857 11.604578 12.253985 11.762825 12.730161 11 C 6.846352 6.566658 4.474496 4.010243 3.149161 12 C 6.916839 6.822372 3.007256 4.245020 3.750434 13 C 4.691665 6.152102 2.793100 2.416591 2.487029 14 C 3.363035 4.918876 2.994744 1.376983 1.906827 15 C 3.710850 3.695758 2.425496 2.487007 2.939591 16 C 3.594706 2.338236 3.601595 2.814478 3.168212 17 C 4.682513 1.341278 3.989132 4.144468 4.399879 18 C 5.585215 2.406953 3.564017 5.056083 5.351209 19 C 5.789465 3.576361 2.343421 4.862340 5.128885 20 C 5.117095 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996794 4.688717 2.912800 3.870842 23 C 1.715099 5.974772 7.074618 4.522555 5.441053 24 C 2.543793 6.103503 6.661272 4.951509 5.917028 25 C 3.990563 7.097503 7.702961 6.407598 7.375250 26 C 4.708874 8.058591 9.048194 7.373596 8.331920 27 C 6.083945 9.112545 10.084697 8.707701 9.671469 28 C 6.769447 9.318167 9.958159 9.179397 10.147343 29 C 6.299593 8.510739 8.758892 8.431550 9.386548 30 C 4.982652 7.373023 7.549934 7.046597 8.000638 31 C 8.200849 10.565291 11.211901 10.607805 11.575438 32 H 7.357630 6.845311 5.439186 4.589615 3.644749 33 H 7.422593 7.292254 2.747343 4.936495 4.594795 34 H 3.026720 2.593131 4.475468 2.434416 2.787918 35 H 6.189530 2.682102 4.492987 6.019790 6.367417 36 H 3.735865 5.601368 3.072193 3.328581 4.060265 37 H 2.447283 6.568878 8.109409 5.294507 6.158280 38 H 4.436489 8.158581 9.397652 7.228463 8.158789 39 H 6.782577 9.924017 11.104977 9.500519 10.454097 40 H 7.123270 8.923170 8.888345 9.048145 9.982967 41 H 4.915907 6.878581 6.613217 6.597484 7.520618 42 H 5.280939 6.500690 2.262597 3.352369 3.521167 43 H 4.705721 6.982299 3.837326 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625577 6.152777 0.000000 10 N 15.692317 14.241991 13.681328 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423188 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906806 12.359997 14 C 4.482829 2.875968 2.439846 3.780508 11.382385 15 C 4.939943 3.754938 3.294228 3.592556 10.950873 16 C 5.566998 4.248865 4.218087 4.001612 11.076316 17 C 6.188369 5.228548 5.172229 4.759783 11.240942 18 C 6.480322 5.909398 5.551297 4.993200 11.045350 19 C 5.720203 5.397878 4.773869 4.965384 11.291325 20 C 4.790562 4.292777 3.550330 4.489897 11.404085 21 C 5.789277 4.341412 3.766943 2.407524 9.951613 22 C 7.091378 5.398183 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183477 2.306171 7.770789 24 C 9.307863 7.569490 7.258463 1.376669 6.866863 25 C 10.636320 8.983057 8.586945 2.458409 5.391225 26 C 11.812569 10.040200 9.744165 3.736382 4.832167 27 C 13.047319 11.342773 10.980886 4.875603 3.509407 28 C 13.224813 11.694982 11.193742 5.074080 2.595322 29 C 12.193005 10.809218 10.209111 4.227290 3.511381 30 C 10.865999 9.435929 8.869644 2.843752 4.834318 31 C 14.584243 13.101581 12.564395 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177903 33 H 2.148646 3.228254 2.129892 7.348107 14.530739 34 H 5.852552 4.211138 4.460623 4.124721 11.207399 35 H 7.527427 6.992481 6.631730 5.388840 10.716014 36 H 6.043897 4.889517 4.045174 2.564757 9.716886 37 H 10.054820 8.032609 8.076626 3.348709 7.733641 38 H 11.852756 9.950851 9.786008 4.090288 5.633831 39 H 13.956587 12.179330 11.879759 5.838746 3.489605 40 H 12.511715 11.286186 10.589260 4.860619 3.493034 41 H 10.090126 8.811874 8.149827 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960678 12.152907 43 H 4.154912 2.790445 2.084614 5.115213 12.454122 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680088 4.131118 2.687286 1.565049 0.000000 16 C 5.075405 5.051996 3.896609 2.591104 1.482717 17 C 5.831823 5.769929 4.997887 3.828724 2.454722 18 C 6.420094 5.923778 5.313464 4.369765 2.813793 19 C 5.880966 5.002136 4.510772 3.882128 2.425416 20 C 4.915483 3.924086 3.181873 2.683271 1.472571 21 C 5.488509 4.801290 2.599131 1.471723 1.581687 22 C 6.617469 6.182496 3.884516 2.622741 2.681130 23 C 8.507604 8.410277 6.087727 4.796096 4.887176 24 C 8.803028 8.386419 6.042507 4.837521 4.723851 25 C 10.203483 9.658055 7.322800 6.191117 5.953966 26 C 11.288790 10.873962 8.488796 7.335697 7.193069 27 C 12.581051 12.067122 9.696140 8.585980 8.361292 28 C 12.892437 12.178952 9.888074 8.853125 8.484817 29 C 11.961977 11.113196 8.913050 7.937715 7.470616 30 C 10.597496 9.809869 7.586682 6.568781 6.139929 31 C 14.289509 13.516046 11.248583 10.248155 9.840714 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123572 5.452542 4.160392 2.760434 2.221623 35 H 7.487811 6.976928 6.342147 5.359617 3.797979 36 H 5.964517 4.904569 2.758844 2.181697 2.211475 37 H 9.279817 9.333725 7.032226 5.737961 5.863566 38 H 11.218085 10.984310 8.576770 7.390341 7.387656 39 H 13.432849 13.002698 10.603219 9.479044 9.310663 40 H 12.389246 11.395552 9.305746 8.417704 7.852805 41 H 9.921521 9.004408 6.888201 5.944427 5.410490 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901872 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038876 3.620610 2.644911 22 C 3.104065 4.127115 4.621823 4.560538 3.864022 23 C 4.749563 5.578040 6.285473 6.595036 6.128450 24 C 4.827635 5.531217 5.927192 6.117645 5.736737 25 C 6.067560 6.585364 6.785182 7.002202 6.782393 26 C 7.181493 7.699363 8.009372 8.322470 8.108995 27 C 8.371941 8.778199 8.951752 9.268452 9.156062 28 C 8.607301 8.896278 8.841107 9.080298 9.073102 29 C 7.711419 7.960769 7.756742 7.893869 7.915870 30 C 6.402129 6.756028 6.652902 6.765540 6.684023 31 C 9.965142 10.178206 10.037241 10.281071 10.346897 32 H 5.610218 6.297480 7.014734 6.626639 5.763090 33 H 5.521706 6.145523 6.050655 4.955809 3.930055 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351443 3.677942 2.713041 37 H 5.576292 6.349202 7.144610 7.560279 7.137610 38 H 7.277492 7.886000 8.378708 8.743488 8.450268 39 H 9.256172 9.672153 9.917122 10.284047 10.163965 40 H 8.173696 8.321184 7.930546 7.993075 8.107861 41 H 5.810697 6.126976 5.869610 5.857354 5.793992 42 H 4.299660 5.241496 5.259018 4.250282 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467982 10.897948 33 H 5.015757 6.466234 8.799930 8.613835 9.790032 34 H 2.970567 3.095091 4.331105 4.712697 6.045213 35 H 4.853019 5.237650 6.648664 6.199370 6.863594 36 H 1.085218 2.126521 4.476675 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741015 2.737981 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889922 4.632301 3.404502 41 H 4.474341 3.737272 4.031201 2.675347 2.145878 42 H 2.759201 4.155281 6.490845 6.216829 7.364722 43 H 3.071436 4.103663 6.084770 6.131385 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624970 12.745120 11.370423 33 H 11.060643 12.184821 12.180470 11.044716 9.796929 34 H 7.015348 8.278876 8.687547 7.934743 6.606635 35 H 8.041318 8.861610 8.658145 7.583774 6.612770 36 H 6.244970 7.312051 7.310661 6.236727 4.949911 37 H 2.926047 4.256372 5.285694 5.303286 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609156 9.727354 9.769071 8.696813 7.431324 43 H 8.483092 9.704559 9.980973 9.093738 7.780757 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076749 5.522966 6.069682 0.000000 35 H 9.764772 8.052939 7.048884 4.189956 0.000000 36 H 8.628125 6.888609 4.887028 3.979840 5.095576 37 H 6.626177 9.743992 9.777930 5.031115 7.448064 38 H 4.584320 11.783611 11.265964 6.951138 8.482816 39 H 2.673876 14.058050 13.157520 9.082824 9.814621 40 H 2.675495 13.214899 11.231987 8.519272 7.681381 41 H 4.599064 10.739689 8.923917 6.167854 5.861583 42 H 11.075942 5.193387 2.573587 4.777061 6.232666 43 H 11.342310 4.808166 3.534778 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585496 2.283909 0.000000 39 H 8.303453 4.712076 2.456257 0.000000 40 H 6.566180 6.320940 4.954723 4.299458 0.000000 41 H 4.166707 4.772107 4.293532 4.954556 2.478842 42 H 2.497738 7.499050 8.825647 10.684814 8.972521 43 H 3.210385 6.966714 8.492537 10.558839 9.547255 41 42 43 41 H 0.000000 42 H 6.632680 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904566692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563614994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000007 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2649 2487. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001148 -0.000000316 0.000000037 2 9 -0.000000146 -0.000001740 0.000000082 3 9 -0.000001027 0.000000811 -0.000000121 4 8 0.000000971 0.000000343 0.000000085 5 1 0.000001093 0.000000547 0.000000040 6 7 -0.000000047 0.000001419 0.000000017 7 7 0.000000707 0.000001035 0.000000018 8 7 0.000000209 0.000001297 0.000000005 9 7 0.000000110 -0.000000010 0.000000193 10 7 -0.000000950 -0.000001087 -0.000000047 11 6 0.000000631 0.000001127 -0.000000048 12 6 -0.000000102 0.000001568 -0.000000088 13 6 0.000000269 0.000001322 0.000000022 14 6 0.000000409 0.000000649 -0.000000065 15 6 -0.000000217 -0.000000004 0.000000097 16 6 -0.000000038 -0.000000675 0.000000004 17 6 -0.000000615 -0.000001042 -0.000000126 18 6 -0.000001107 -0.000000925 -0.000000004 19 6 -0.000001536 -0.000000553 -0.000000066 20 6 -0.000001018 0.000000417 -0.000000137 21 6 0.000000025 0.000000485 -0.000000070 22 6 0.000000244 0.000000052 0.000000045 23 6 0.000001103 -0.000000512 0.000000107 24 6 0.000000479 -0.000000368 -0.000000028 25 6 0.000000251 -0.000000556 0.000000009 26 6 0.000000594 -0.000000782 0.000000072 27 6 0.000000358 -0.000001045 -0.000000001 28 6 -0.000000394 -0.000000779 0.000000008 29 6 -0.000000777 -0.000000537 -0.000000120 30 6 -0.000000440 -0.000000380 0.000000018 31 6 -0.000000544 -0.000000985 0.000000004 32 1 0.000000933 0.000000903 0.000000070 33 1 -0.000000665 0.000001807 -0.000000076 34 1 0.000000529 -0.000000784 0.000000070 35 1 -0.000001488 -0.000001449 -0.000000068 36 1 -0.000000369 0.000000819 -0.000000026 37 1 0.000001539 -0.000000749 0.000000048 38 1 0.000001167 -0.000000781 0.000000109 39 1 0.000000677 -0.000001103 0.000000055 40 1 -0.000001350 -0.000000494 -0.000000077 41 1 -0.000000871 -0.000000242 -0.000000020 42 1 -0.000000309 0.000001562 -0.000000043 43 1 0.000000563 0.000001733 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 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 0.000000266 RMS 0.000000067 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 147 197 DE= 2.14D-11 DEPred=-9.61D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00339 0.00350 0.00656 0.01073 0.01344 Eigenvalues --- 0.01367 0.01555 0.01580 0.01757 0.01830 Eigenvalues --- 0.01908 0.01960 0.02055 0.02081 0.02106 Eigenvalues --- 0.02140 0.02163 0.02167 0.02203 0.02212 Eigenvalues --- 0.02222 0.02252 0.02300 0.02382 0.02395 Eigenvalues --- 0.02480 0.02536 0.02641 0.02675 0.03082 Eigenvalues --- 0.03623 0.04295 0.04890 0.05522 0.05631 Eigenvalues --- 0.05887 0.06266 0.06776 0.06960 0.07436 Eigenvalues --- 0.08236 0.08756 0.09308 0.10602 0.12306 Eigenvalues --- 0.13144 0.15367 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16019 0.16052 0.16089 0.16254 Eigenvalues --- 0.16840 0.17611 0.19524 0.21099 0.21298 Eigenvalues --- 0.22017 0.22619 0.22919 0.23637 0.23896 Eigenvalues --- 0.24049 0.24731 0.24820 0.24976 0.25024 Eigenvalues --- 0.25710 0.25825 0.25981 0.27231 0.28047 Eigenvalues --- 0.29596 0.30219 0.31087 0.31976 0.33173 Eigenvalues --- 0.33434 0.33892 0.34413 0.34979 0.35034 Eigenvalues --- 0.35213 0.35336 0.35398 0.35422 0.35458 Eigenvalues --- 0.35505 0.35620 0.35669 0.35871 0.36041 Eigenvalues --- 0.36085 0.36670 0.37855 0.41010 0.42529 Eigenvalues --- 0.42604 0.44047 0.44748 0.45899 0.46635 Eigenvalues --- 0.47485 0.47738 0.48407 0.49778 0.50505 Eigenvalues --- 0.51702 0.52047 0.52816 0.53101 0.54604 Eigenvalues --- 0.55214 0.56702 0.58339 0.59375 0.61496 Eigenvalues --- 0.64316 0.69059 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-8.28355958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.38505756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 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2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.241021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678176 5.265783 7.283565 2 9 0 -1.111013 8.030007 3.892779 3 9 0 3.897591 9.709770 3.962301 4 8 0 3.114818 5.645534 4.846765 5 1 0 3.305222 5.419893 3.914584 6 7 0 5.271690 7.433084 0.934575 7 7 0 4.407517 6.016293 2.458071 8 7 0 4.979574 7.079152 3.073175 9 7 0 2.051285 7.512391 8.467072 10 7 0 -0.486792 9.388463 15.400578 11 6 0 4.606360 6.279137 1.178535 12 6 0 5.483540 7.910202 2.148494 13 6 0 4.950067 7.183753 4.521713 14 6 0 3.545546 6.938746 5.042109 15 6 0 2.435119 8.036278 4.933711 16 6 0 1.072691 7.564833 4.587328 17 6 0 0.123248 8.443641 4.216094 18 6 0 0.363706 9.863863 4.398346 19 6 0 1.651388 10.255468 4.347540 20 6 0 2.672413 9.404199 4.442843 21 6 0 3.087079 7.561461 6.294309 22 6 0 2.307758 6.889517 7.353869 23 6 0 1.028139 5.482500 8.855840 24 6 0 1.325796 6.727926 9.335113 25 6 0 0.937911 7.282065 10.646779 26 6 0 0.400860 6.469993 11.652987 27 6 0 0.030707 7.006955 12.875394 28 6 0 0.199837 8.375818 13.111738 29 6 0 0.742296 9.196084 12.116963 30 6 0 1.107094 8.648735 10.896917 31 6 0 -0.179934 8.936379 14.377793 32 1 0 4.258726 5.613543 0.402103 33 1 0 5.981542 8.834231 2.400719 34 1 0 0.846884 6.508621 4.651959 35 1 0 -0.458162 10.489148 4.741357 36 1 0 3.722794 8.338674 6.706018 37 1 0 0.461497 4.693814 9.328495 38 1 0 0.278810 5.404574 11.491291 39 1 0 -0.383046 6.371471 13.650053 40 1 0 0.873959 10.256040 12.302683 41 1 0 1.528074 9.277145 10.121272 42 1 0 5.324963 8.165698 4.797658 43 1 0 5.599274 6.415113 4.949512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975418 5.283233 0.000000 4 O 2.854145 4.945043 4.232378 0.000000 5 H 3.744471 5.129942 4.330845 0.977819 0.000000 6 N 7.610532 7.060183 4.029710 4.811721 4.098827 7 N 5.594458 6.047115 4.020510 2.741239 1.921504 8 N 5.649329 6.218611 2.980165 2.945878 2.502911 9 N 2.566544 5.584999 5.341374 4.209855 5.164886 10 N 9.357857 11.604504 12.253989 11.762826 12.730160 11 C 6.846352 6.566660 4.474477 4.010245 3.149163 12 C 6.916842 6.822391 3.007254 4.245024 3.750438 13 C 4.691663 6.152105 2.793101 2.416591 2.487031 14 C 3.363035 4.918878 2.994744 1.376983 1.906825 15 C 3.710852 3.695758 2.425497 2.487008 2.939587 16 C 3.594709 2.338236 3.601593 2.814480 3.168209 17 C 4.682516 1.341278 3.989130 4.144471 4.399877 18 C 5.585218 2.406953 3.564018 5.056085 5.351206 19 C 5.789466 3.576359 2.343421 4.862339 5.128879 20 C 5.117099 4.062670 1.351057 3.806105 4.068685 21 C 2.869455 4.859101 3.272679 2.401443 3.208892 22 C 1.742937 4.996785 4.688723 2.912801 3.870841 23 C 1.715099 5.974759 7.074623 4.522554 5.441051 24 C 2.543793 6.103479 6.661279 4.951509 5.917027 25 C 3.990563 7.097466 7.702967 6.407598 7.375248 26 C 4.708875 8.058551 9.048201 7.373598 8.331921 27 C 6.083945 9.112494 10.084703 8.707703 9.671470 28 C 6.769447 9.318108 9.958164 9.179398 10.147342 29 C 6.299593 8.510681 8.758897 8.431550 9.386545 30 C 4.982652 7.372977 7.549939 7.046596 8.000635 31 C 8.200849 10.565223 11.211905 10.607806 11.575436 32 H 7.357628 6.845306 5.439163 4.589615 3.644748 33 H 7.422598 7.292281 2.747354 4.936500 4.594800 34 H 3.026722 2.593131 4.475466 2.434419 2.787916 35 H 6.189532 2.682102 4.492988 6.019792 6.367413 36 H 3.735864 5.601365 3.072205 3.328581 4.060265 37 H 2.447283 6.568865 8.109414 5.294505 6.158278 38 H 4.436491 8.158548 9.397659 7.228467 8.158793 39 H 6.782577 9.923965 11.104983 9.500522 10.454099 40 H 7.123270 8.923106 8.888348 9.048144 9.982963 41 H 4.915907 6.878537 6.613222 6.597483 7.520613 42 H 5.280937 6.500693 2.262602 3.352369 3.521168 43 H 4.705717 6.982301 3.837327 2.602946 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625574 6.152779 0.000000 10 N 15.692318 14.241990 13.681335 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201601 14.609855 13 C 3.610147 2.432271 1.452609 4.906811 12.360012 14 C 4.482831 2.875963 2.439846 3.780510 11.382388 15 C 4.939946 3.754928 3.294227 3.592551 10.950858 16 C 5.567006 4.248856 4.218090 4.001600 11.076280 17 C 6.188380 5.228539 5.172233 4.759765 11.240886 18 C 6.480331 5.909388 5.551299 4.993183 11.045292 19 C 5.720206 5.397864 4.773867 4.965373 11.291287 20 C 4.790561 4.292763 3.550327 4.489895 11.404069 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398179 5.049643 1.301142 8.877149 23 C 9.195593 7.255107 7.183477 2.306171 7.770788 24 C 9.307865 7.569487 7.258465 1.376669 6.866863 25 C 10.636322 8.983055 8.586948 2.458409 5.391224 26 C 11.812573 10.040200 9.744171 3.736382 4.832167 27 C 13.047323 11.342773 10.980892 4.875603 3.509407 28 C 13.224815 11.694980 11.193747 5.074081 2.595322 29 C 12.193005 10.809214 10.209114 4.227290 3.511381 30 C 10.865999 9.435925 8.869647 2.843752 4.834318 31 C 14.584245 13.101579 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177892 33 H 2.148646 3.228254 2.129892 7.348116 14.530755 34 H 5.852562 4.211132 4.460627 4.124709 11.207364 35 H 7.527437 6.992471 6.631732 5.388818 10.715938 36 H 6.043899 4.889514 4.045174 2.564760 9.716896 37 H 10.054822 8.032605 8.076625 3.348709 7.733639 38 H 11.852762 9.950854 9.786014 4.090290 5.633830 39 H 13.956591 12.179331 11.879767 5.838747 3.489605 40 H 12.511714 11.286180 10.589263 4.860619 3.493035 41 H 10.090125 8.811867 8.149828 2.474770 5.651827 42 H 3.932298 3.306859 2.067297 4.960682 12.152924 43 H 4.154912 2.790452 2.084615 5.115219 12.454148 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060494 3.615599 1.517734 0.000000 15 C 4.680083 4.131126 2.687286 1.565049 0.000000 16 C 5.075402 5.052008 3.896610 2.591105 1.482717 17 C 5.831821 5.769945 4.997890 3.828725 2.454723 18 C 6.420090 5.923793 5.313465 4.369765 2.813793 19 C 5.880957 5.002146 4.510771 3.882126 2.425414 20 C 4.915472 3.924092 3.181872 2.683271 1.472572 21 C 5.488507 4.801295 2.599131 1.471724 1.581686 22 C 6.617468 6.182501 3.884517 2.622742 2.681128 23 C 8.507603 8.410281 6.087728 4.796096 4.887174 24 C 8.803026 8.386424 6.042511 4.837522 4.723846 25 C 10.203481 9.658061 7.322806 6.191119 5.953958 26 C 11.288791 10.873970 8.488804 7.335699 7.193061 27 C 12.581050 12.067130 9.696151 8.585983 8.361282 28 C 12.892434 12.178959 9.888085 8.853127 8.484804 29 C 11.961972 11.113202 8.913059 7.937716 7.470603 30 C 10.597491 9.809874 7.586689 6.568782 6.139917 31 C 14.289505 13.516055 11.248596 10.248158 9.840700 32 H 1.080144 3.134436 4.462588 4.877954 5.452582 33 H 3.148550 1.079562 2.878652 4.062497 4.430564 34 H 5.123573 5.452554 4.160394 2.760436 2.221624 35 H 7.487808 6.976942 6.342146 5.359616 3.797979 36 H 5.964515 4.904573 2.758845 2.181698 2.211475 37 H 9.279816 9.333728 7.032226 5.737960 5.863564 38 H 11.218088 10.984319 8.576779 7.390346 7.387652 39 H 13.432850 13.002707 10.603230 9.479048 9.310653 40 H 12.389238 11.395558 9.305756 8.417704 7.852790 41 H 9.921514 9.004412 6.888206 5.944426 5.410478 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901876 3.177167 1.093293 2.121453 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762590 2.373859 1.346871 0.000000 20 C 2.441978 2.733557 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104060 4.127107 4.621816 4.560533 3.864023 23 C 4.749557 5.578031 6.285465 6.595031 6.128451 24 C 4.827622 5.531198 5.927174 6.117635 5.736735 25 C 6.067541 6.585335 6.785153 7.002184 6.782387 26 C 7.181473 7.699333 8.009342 8.322452 8.108989 27 C 8.371917 8.778161 8.951713 9.268427 9.156053 28 C 8.607272 8.896232 8.841060 9.080268 9.073090 29 C 7.711390 7.960723 7.756695 7.893838 7.915857 30 C 6.402104 6.755991 6.652863 6.765515 6.684013 31 C 9.965109 10.178154 10.037187 10.281037 10.346882 32 H 5.610210 6.297472 7.014724 6.626624 5.763075 33 H 5.521725 6.145548 6.050680 4.955830 3.930072 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326669 36 H 3.480046 4.378067 4.351440 3.677940 2.713044 37 H 5.576286 6.349193 7.144602 7.560274 7.137610 38 H 7.277477 7.885976 8.378684 8.743474 8.450265 39 H 9.256147 9.672115 9.917083 10.284022 10.163956 40 H 8.173664 8.321134 7.930492 7.993041 8.107845 41 H 5.810673 6.126940 5.869572 5.857329 5.793981 42 H 4.299662 5.241499 5.259019 4.250282 2.948864 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624249 5.707286 4.231643 32 H 6.315475 7.332218 9.050941 9.467977 10.897942 33 H 5.015765 6.466242 8.799937 8.613844 9.790042 34 H 2.970566 3.095085 4.331097 4.712684 6.045194 35 H 4.853014 5.237640 6.648653 6.199346 6.863556 36 H 1.085218 2.126521 4.476676 3.905413 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741016 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946885 6.154674 5.889921 4.632301 3.404502 41 H 4.474340 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155283 6.490846 6.216834 7.364730 43 H 3.071436 4.103665 6.084771 6.131391 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243894 13.624961 12.745109 11.370413 33 H 11.060655 12.184834 12.180484 11.044728 9.796940 34 H 7.015328 8.278851 8.687518 7.934714 6.606611 35 H 8.041278 8.861559 8.658084 7.583712 6.612720 36 H 6.244976 7.312058 7.310668 6.236734 4.949916 37 H 2.926047 4.256371 5.285693 5.303285 4.303272 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727366 9.769083 8.696824 7.431333 43 H 8.483106 9.704577 9.980993 9.093755 7.780770 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076717 5.522961 6.069700 0.000000 35 H 9.764702 8.052929 7.048909 4.189956 0.000000 36 H 8.628133 6.888606 4.887035 3.979838 5.095569 37 H 6.626175 9.743989 9.777936 5.031107 7.448054 38 H 4.584320 11.783611 11.265976 6.951122 8.482785 39 H 2.673876 14.058047 13.157534 9.082800 9.814570 40 H 2.675495 13.214886 11.232000 8.519241 7.681311 41 H 4.599063 10.739678 8.923928 6.167831 5.861533 42 H 11.075957 5.193386 2.573587 4.777063 6.232665 43 H 11.342332 4.808171 3.534772 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283909 0.000000 39 H 8.303460 4.712075 2.456256 0.000000 40 H 6.566187 6.320939 4.954723 4.299459 0.000000 41 H 4.166712 4.772107 4.293533 4.954555 2.478841 42 H 2.497739 7.499051 8.825656 10.684826 8.972533 43 H 3.210385 6.966714 8.492550 10.558857 9.547274 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177256 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2912074088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2571122196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000025 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001190 -0.000000100 0.000000091 2 9 -0.000000444 -0.000001869 -0.000000067 3 9 -0.000001155 0.000000865 -0.000000026 4 8 0.000001046 0.000000596 -0.000000096 5 1 0.000001052 0.000000381 0.000000104 6 7 0.000000173 0.000001514 -0.000000191 7 7 0.000000859 0.000000972 0.000000007 8 7 0.000000263 0.000001384 -0.000000024 9 7 0.000000023 -0.000000033 -0.000000265 10 7 -0.000000726 -0.000001131 -0.000000030 11 6 0.000000534 0.000000995 0.000000284 12 6 -0.000000366 0.000001501 0.000000097 13 6 0.000000062 0.000001411 -0.000000059 14 6 0.000000102 0.000000687 0.000000150 15 6 -0.000000321 0.000000119 -0.000000239 16 6 -0.000000006 -0.000000484 0.000000068 17 6 -0.000000138 -0.000001284 0.000000132 18 6 -0.000001320 -0.000001181 -0.000000109 19 6 -0.000001259 0.000000163 -0.000000152 20 6 -0.000000902 -0.000000289 0.000000078 21 6 0.000000016 0.000000351 0.000000118 22 6 0.000000613 0.000000092 0.000000002 23 6 0.000001167 -0.000000464 -0.000000046 24 6 0.000000418 -0.000000354 0.000000193 25 6 0.000000092 -0.000000436 0.000000043 26 6 0.000000770 -0.000000696 -0.000000085 27 6 0.000000299 -0.000000577 0.000000139 28 6 -0.000000284 -0.000000930 -0.000000067 29 6 -0.000000805 -0.000000644 0.000000185 30 6 -0.000000676 -0.000000633 -0.000000140 31 6 -0.000000755 -0.000000980 0.000000007 32 1 0.000000997 0.000000848 -0.000000033 33 1 -0.000000704 0.000001906 -0.000000047 34 1 0.000000543 -0.000000717 0.000000021 35 1 -0.000001532 -0.000001362 -0.000000065 36 1 -0.000000409 0.000000831 -0.000000030 37 1 0.000001431 -0.000000898 0.000000201 38 1 0.000001168 -0.000000952 0.000000026 39 1 0.000000688 -0.000001117 0.000000083 40 1 -0.000001286 -0.000000508 -0.000000048 41 1 -0.000000747 -0.000000196 -0.000000121 42 1 -0.000000349 0.000001579 -0.000000038 43 1 0.000000680 0.000001639 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000097 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 147 198 DE= -2.82D-11 DEPred=-1.24D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00336 0.00396 0.00670 0.01073 0.01345 Eigenvalues --- 0.01387 0.01579 0.01585 0.01768 0.01833 Eigenvalues --- 0.01907 0.01963 0.02053 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02412 Eigenvalues --- 0.02484 0.02536 0.02639 0.02686 0.03156 Eigenvalues --- 0.03643 0.04428 0.04886 0.05510 0.05632 Eigenvalues --- 0.05889 0.06270 0.06790 0.06977 0.07450 Eigenvalues --- 0.08239 0.08731 0.09306 0.10638 0.12351 Eigenvalues --- 0.13200 0.15363 0.15854 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16052 0.16091 0.16253 Eigenvalues --- 0.16844 0.17610 0.19535 0.21165 0.21270 Eigenvalues --- 0.22017 0.22622 0.22922 0.23632 0.23897 Eigenvalues --- 0.24067 0.24726 0.24824 0.24986 0.25026 Eigenvalues --- 0.25741 0.25793 0.25981 0.27235 0.28044 Eigenvalues --- 0.29633 0.30218 0.31084 0.31925 0.33175 Eigenvalues --- 0.33458 0.33892 0.34407 0.34980 0.35036 Eigenvalues --- 0.35214 0.35336 0.35397 0.35421 0.35456 Eigenvalues --- 0.35491 0.35621 0.35671 0.35879 0.36049 Eigenvalues --- 0.36101 0.36666 0.37848 0.40980 0.42512 Eigenvalues --- 0.42595 0.44066 0.44833 0.45899 0.46635 Eigenvalues --- 0.47501 0.47727 0.48422 0.49821 0.50504 Eigenvalues --- 0.51637 0.52097 0.52826 0.53120 0.54604 Eigenvalues --- 0.55139 0.56689 0.58330 0.59248 0.61504 Eigenvalues --- 0.64305 0.69052 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.43734689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.35727968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 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1.21205 D23 2.26782 -0.00000 0.00000 -0.00002 -0.00002 2.26781 D24 0.11879 -0.00000 0.00000 -0.00002 -0.00002 0.11878 D25 -1.95522 -0.00000 0.00000 -0.00002 -0.00002 -1.95523 D26 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D27 -3.13367 0.00000 0.00000 -0.00000 -0.00000 -3.13367 D28 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D29 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13415 D30 1.16564 -0.00000 0.00000 -0.00000 -0.00000 1.16564 D31 -1.33691 -0.00000 0.00000 0.00000 0.00000 -1.33691 D32 -2.64177 -0.00000 0.00000 0.00000 0.00000 -2.64177 D33 -3.01049 -0.00000 0.00000 -0.00000 -0.00000 -3.01049 D34 0.77015 -0.00000 0.00000 0.00000 0.00000 0.77016 D35 -0.53471 -0.00000 0.00000 0.00000 0.00000 -0.53471 D36 -0.91100 -0.00000 0.00000 0.00000 0.00000 -0.91100 D37 2.86963 -0.00000 0.00000 0.00000 0.00000 2.86964 D38 1.56477 -0.00000 0.00000 0.00000 0.00000 1.56477 D39 -0.03781 -0.00000 0.00000 -0.00000 -0.00000 -0.03782 D40 -2.58597 -0.00000 0.00000 -0.00000 -0.00000 -2.58597 D41 2.45197 0.00000 0.00000 -0.00000 -0.00000 2.45197 D42 -0.09618 0.00000 0.00000 -0.00000 -0.00000 -0.09619 D43 0.07608 0.00000 0.00000 0.00000 0.00000 0.07608 D44 2.66663 -0.00000 0.00000 0.00000 0.00000 2.66664 D45 -2.38879 -0.00000 0.00000 0.00000 0.00000 -2.38878 D46 0.20177 -0.00000 0.00000 0.00000 0.00000 0.20177 D47 -2.91249 0.00000 0.00000 0.00001 0.00001 -2.91248 D48 0.24615 -0.00000 0.00000 0.00000 0.00000 0.24615 D49 -0.29181 0.00000 0.00000 0.00001 0.00001 -0.29180 D50 2.86682 -0.00000 0.00000 0.00000 0.00000 2.86682 D51 2.25873 0.00000 0.00000 0.00001 0.00001 2.25874 D52 -0.86583 0.00000 0.00000 0.00001 0.00001 -0.86582 D53 0.08923 0.00000 0.00000 -0.00001 -0.00001 0.08921 D54 3.10436 0.00000 0.00000 -0.00001 -0.00001 3.10436 D55 -2.48432 -0.00000 0.00000 -0.00001 -0.00001 -2.48433 D56 0.53081 -0.00000 0.00000 -0.00001 -0.00001 0.53081 D57 1.25487 -0.00000 0.00000 -0.00002 -0.00002 1.25485 D58 -2.01318 -0.00000 0.00000 -0.00001 -0.00001 -2.01319 D59 -0.21482 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0.00000 -0.00001 -0.00001 1.24679 D78 -1.90956 -0.00000 0.00000 -0.00001 -0.00001 -1.90957 D79 -2.69606 -0.00000 0.00000 -0.00002 -0.00002 -2.69608 D80 0.43076 -0.00000 0.00000 -0.00001 -0.00001 0.43075 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00001 0.00001 3.13978 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95241 0.00000 0.00000 0.00001 0.00001 -2.95240 D86 0.18990 -0.00000 0.00000 0.00000 0.00000 0.18991 D87 0.20054 -0.00000 0.00000 0.00001 0.00001 0.20055 D88 -2.94033 -0.00000 0.00000 0.00000 0.00000 -2.94033 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00001 0.00001 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.159759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678142 5.265796 7.283555 2 9 0 -1.111007 8.029993 3.892723 3 9 0 3.897592 9.709778 3.962321 4 8 0 3.114813 5.645538 4.846768 5 1 0 3.305229 5.419890 3.914591 6 7 0 5.271698 7.433084 0.934589 7 7 0 4.407541 6.016284 2.458085 8 7 0 4.979578 7.079154 3.073189 9 7 0 2.051270 7.512397 8.467070 10 7 0 -0.486731 9.388444 15.400611 11 6 0 4.606385 6.279127 1.178550 12 6 0 5.483535 7.910209 2.148507 13 6 0 4.950062 7.183758 4.521726 14 6 0 3.545539 6.938750 5.042113 15 6 0 2.435109 8.036281 4.933703 16 6 0 1.072688 7.564830 4.587307 17 6 0 0.123248 8.443633 4.216054 18 6 0 0.363699 9.863856 4.398301 19 6 0 1.651380 10.255469 4.347514 20 6 0 2.672405 9.404201 4.442837 21 6 0 3.087061 7.561467 6.294307 22 6 0 2.307738 6.889525 7.353865 23 6 0 1.028108 5.482513 8.855832 24 6 0 1.325776 6.727933 9.335110 25 6 0 0.937902 7.282069 10.646780 26 6 0 0.400857 6.469993 11.652989 27 6 0 0.030719 7.006951 12.875403 28 6 0 0.199861 8.375810 13.111755 29 6 0 0.742315 9.196079 12.116979 30 6 0 1.107095 8.648736 10.896925 31 6 0 -0.179891 8.936366 14.377818 32 1 0 4.258766 5.613525 0.402118 33 1 0 5.981521 8.834247 2.400732 34 1 0 0.846883 6.508618 4.651939 35 1 0 -0.458178 10.489140 4.741294 36 1 0 3.722772 8.338683 6.706018 37 1 0 0.461460 4.693829 9.328485 38 1 0 0.278801 5.404575 11.491288 39 1 0 -0.383030 6.371464 13.650063 40 1 0 0.873988 10.256032 12.302705 41 1 0 1.528073 9.277147 10.121280 42 1 0 5.324955 8.165704 4.797672 43 1 0 5.599269 6.415119 4.949529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975410 5.283237 0.000000 4 O 2.854148 4.945037 4.232379 0.000000 5 H 3.744473 5.129938 4.330855 0.977819 0.000000 6 N 7.610529 7.060155 4.029723 4.811717 4.098825 7 N 5.594462 6.047113 4.020531 2.741241 1.921506 8 N 5.649331 6.218598 2.980173 2.945877 2.502910 9 N 2.566544 5.585030 5.341362 4.209854 5.164887 10 N 9.357857 11.604594 12.253979 11.762825 12.730162 11 C 6.846353 6.566646 4.474498 4.010243 3.149162 12 C 6.916839 6.822362 3.007255 4.245020 3.750434 13 C 4.691667 6.152099 2.793099 2.416591 2.487029 14 C 3.363036 4.918875 2.994743 1.376983 1.906827 15 C 3.710848 3.695758 2.425496 2.487008 2.939591 16 C 3.594702 2.338236 3.601596 2.814477 3.168210 17 C 4.682510 1.341278 3.989133 4.144466 4.399876 18 C 5.585214 2.406953 3.564018 5.056082 5.351207 19 C 5.789464 3.576362 2.343421 4.862341 5.128885 20 C 5.117093 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859106 3.272669 2.401442 3.208893 22 C 1.742937 4.996798 4.688713 2.912801 3.870842 23 C 1.715099 5.974774 7.074614 4.522555 5.441053 24 C 2.543793 6.103511 6.661268 4.951509 5.917029 25 C 3.990563 7.097515 7.702956 6.407598 7.375250 26 C 4.708874 8.058602 9.048189 7.373596 8.331920 27 C 6.083945 9.112557 10.084692 8.707701 9.671470 28 C 6.769447 9.318182 9.958153 9.179397 10.147344 29 C 6.299593 8.510755 8.758887 8.431551 9.386548 30 C 4.982652 7.373037 7.549928 7.046597 8.000639 31 C 8.200849 10.565307 11.211896 10.607805 11.575438 32 H 7.357630 6.845298 5.439189 4.589615 3.644749 33 H 7.422593 7.292244 2.747339 4.936494 4.594795 34 H 3.026715 2.593130 4.475470 2.434415 2.787916 35 H 6.189530 2.682101 4.492987 6.019790 6.367414 36 H 3.735866 5.601370 3.072187 3.328581 4.060265 37 H 2.447284 6.568878 8.109406 5.294508 6.158281 38 H 4.436489 8.158590 9.397647 7.228463 8.158789 39 H 6.782577 9.924029 11.104972 9.500519 10.454097 40 H 7.123270 8.923186 8.888339 9.048146 9.982968 41 H 4.915907 6.878595 6.613211 6.597485 7.520618 42 H 5.280940 6.500689 2.262595 3.352369 3.521167 43 H 4.705726 6.982296 3.837325 2.602947 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625576 6.152776 0.000000 10 N 15.692314 14.241992 13.681327 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423187 12 C 1.321408 2.200126 1.341515 7.201593 14.609843 13 C 3.610147 2.432270 1.452609 4.906806 12.359996 14 C 4.482828 2.875968 2.439845 3.780508 11.382385 15 C 4.939939 3.754937 3.294226 3.592558 10.950875 16 C 5.566992 4.248861 4.218084 4.001617 11.076321 17 C 6.188357 5.228541 5.172223 4.759791 11.240954 18 C 6.480310 5.909391 5.551291 4.993210 11.045364 19 C 5.720194 5.397875 4.773865 4.965391 11.291333 20 C 4.790556 4.292775 3.550328 4.489898 11.404087 21 C 5.789275 4.341412 3.766942 2.407524 9.951613 22 C 7.091377 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255111 7.183477 2.306171 7.770789 24 C 9.307861 7.569490 7.258463 1.376669 6.866863 25 C 10.636318 8.983058 8.586944 2.458409 5.391225 26 C 11.812567 10.040200 9.744164 3.736381 4.832167 27 C 13.047317 11.342773 10.980885 4.875603 3.509407 28 C 13.224811 11.694982 11.193740 5.074081 2.595322 29 C 12.193002 10.809218 10.209109 4.227290 3.511381 30 C 10.865996 9.435929 8.869643 2.843753 4.834318 31 C 14.584241 13.101581 12.564394 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177903 33 H 2.148647 3.228254 2.129892 7.348103 14.530735 34 H 5.852548 4.211136 4.460621 4.124724 11.207403 35 H 7.527414 6.992474 6.631725 5.388853 10.716034 36 H 6.043895 4.889517 4.045173 2.564756 9.716885 37 H 10.054819 8.032610 8.076627 3.348709 7.733640 38 H 11.852754 9.950851 9.786007 4.090288 5.633831 39 H 13.956585 12.179330 11.879758 5.838746 3.489605 40 H 12.511712 11.286186 10.589259 4.860619 3.493034 41 H 10.090123 8.811874 8.149826 2.474771 5.651827 42 H 3.932299 3.306860 2.067297 4.960676 12.152905 43 H 4.154913 2.790444 2.084613 5.115213 12.454122 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680086 4.131115 2.687286 1.565049 0.000000 16 C 5.075399 5.051990 3.896607 2.591103 1.482717 17 C 5.831812 5.769920 4.997885 3.828723 2.454722 18 C 6.420083 5.923768 5.313463 4.369765 2.813793 19 C 5.880959 5.002128 4.510772 3.882129 2.425417 20 C 4.915479 3.924081 3.181873 2.683271 1.472571 21 C 5.488508 4.801288 2.599131 1.471723 1.581687 22 C 6.617468 6.182495 3.884516 2.622741 2.681130 23 C 8.507604 8.410276 6.087728 4.796096 4.887175 24 C 8.803027 8.386417 6.042507 4.837521 4.723852 25 C 10.203482 9.658053 7.322799 6.191117 5.953967 26 C 11.288790 10.873960 8.488795 7.335696 7.193069 27 C 12.581050 12.067120 9.696140 8.585980 8.361293 28 C 12.892436 12.178949 9.888074 8.853125 8.484819 29 C 11.961976 11.113193 8.913049 7.937715 7.470618 30 C 10.597495 9.809866 7.586681 6.568781 6.139930 31 C 14.289508 13.516044 11.248582 10.248155 9.840716 32 H 1.080144 3.134436 4.462587 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123569 5.452538 4.160391 2.760434 2.221623 35 H 7.487800 6.976918 6.342147 5.359618 3.797980 36 H 5.964515 4.904567 2.758845 2.181697 2.211475 37 H 9.279818 9.333725 7.032228 5.737961 5.863564 38 H 11.218084 10.984308 8.576770 7.390341 7.387657 39 H 13.432849 13.002696 10.603218 9.479044 9.310664 40 H 12.389245 11.395549 9.305745 8.417704 7.852807 41 H 9.921520 9.004405 6.888200 5.944427 5.410492 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901871 3.177171 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332755 0.000000 21 C 2.640372 3.725795 4.038879 3.620612 2.644911 22 C 3.104066 4.127118 4.621828 4.560541 3.864022 23 C 4.749562 5.578041 6.285475 6.595037 6.128449 24 C 4.827637 5.531224 5.927199 6.117650 5.736737 25 C 6.067564 6.585373 6.785192 7.002208 6.782394 26 C 7.181496 7.699372 8.009382 8.322476 8.108995 27 C 8.371945 8.778209 8.951763 9.268458 9.156063 28 C 8.607306 8.896289 8.841120 9.080305 9.073103 29 C 7.711425 7.960781 7.756756 7.893877 7.915871 30 C 6.402134 6.756039 6.652915 6.765547 6.684024 31 C 9.965148 10.178218 10.037255 10.281079 10.346899 32 H 5.610213 6.297470 7.014723 6.626631 5.763087 33 H 5.521700 6.145514 6.050645 4.955800 3.930049 34 H 1.082012 2.111380 3.399327 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351446 3.677944 2.713040 37 H 5.576290 6.349202 7.144611 7.560279 7.137608 38 H 7.277494 7.886007 8.378715 8.743493 8.450268 39 H 9.256175 9.672162 9.917132 10.284053 10.163965 40 H 8.173703 8.321197 7.930561 7.993085 8.107863 41 H 5.810703 6.126988 5.869624 5.857363 5.793993 42 H 4.299660 5.241496 5.259019 4.250283 2.948865 43 H 4.684333 5.885547 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467981 10.897948 33 H 5.015755 6.466232 8.799929 8.613833 9.790029 34 H 2.970567 3.095092 4.331103 4.712699 6.045216 35 H 4.853024 5.237657 6.648668 6.199380 6.863608 36 H 1.085218 2.126520 4.476676 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841480 2.741015 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490845 6.216829 7.364721 43 H 3.071437 4.103665 6.084773 6.131387 7.412058 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624969 12.745120 11.370423 33 H 11.060640 12.184818 12.180467 11.044712 9.796925 34 H 7.015350 8.278878 8.687550 7.934747 6.606639 35 H 8.041332 8.861625 8.658164 7.583794 6.612788 36 H 6.244970 7.312051 7.310660 6.236726 4.949910 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609155 9.727353 9.769069 8.696811 7.431323 43 H 8.483093 9.704560 9.980974 9.093738 7.780757 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469373 4.163579 0.000000 34 H 10.076753 5.522962 6.069678 0.000000 35 H 9.764792 8.052926 7.048873 4.189956 0.000000 36 H 8.628124 6.888608 4.887025 3.979839 5.095581 37 H 6.626176 9.743993 9.777929 5.031113 7.448066 38 H 4.584320 11.783611 11.265961 6.951139 8.482828 39 H 2.673876 14.058050 13.157517 9.082826 9.814636 40 H 2.675495 13.214899 11.231982 8.519277 7.681402 41 H 4.599064 10.739689 8.923913 6.167858 5.861602 42 H 11.075940 5.193387 2.573587 4.777060 6.232668 43 H 11.342310 4.808165 3.534780 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283910 0.000000 39 H 8.303453 4.712076 2.456257 0.000000 40 H 6.566179 6.320939 4.954723 4.299458 0.000000 41 H 4.166706 4.772106 4.293532 4.954556 2.478842 42 H 2.497738 7.499051 8.825645 10.684813 8.972519 43 H 3.210388 6.966718 8.492537 10.558839 9.547255 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905068367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564116642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1752 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2846 1761. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001231 -0.000000325 0.000000106 2 9 -0.000000146 -0.000001731 0.000000066 3 9 -0.000001175 0.000000742 -0.000000111 4 8 0.000000942 0.000000318 0.000000160 5 1 0.000001115 0.000000580 0.000000021 6 7 -0.000000039 0.000001366 0.000000034 7 7 0.000000745 0.000001103 0.000000035 8 7 0.000000168 0.000001281 -0.000000033 9 7 0.000000042 0.000000067 0.000000139 10 7 -0.000000924 -0.000001085 -0.000000018 11 6 0.000000683 0.000001106 -0.000000109 12 6 -0.000000124 0.000001579 -0.000000067 13 6 0.000000251 0.000001333 0.000000024 14 6 0.000000469 0.000000640 -0.000000083 15 6 -0.000000156 0.000000075 0.000000133 16 6 -0.000000004 -0.000000732 -0.000000043 17 6 -0.000000715 -0.000001017 -0.000000095 18 6 -0.000001064 -0.000000864 -0.000000023 19 6 -0.000001463 -0.000000726 -0.000000023 20 6 -0.000000962 0.000000564 -0.000000153 21 6 0.000000006 0.000000525 -0.000000060 22 6 0.000000211 0.000000055 -0.000000007 23 6 0.000001079 -0.000000574 0.000000122 24 6 0.000000472 -0.000000412 -0.000000061 25 6 0.000000260 -0.000000548 0.000000008 26 6 0.000000476 -0.000000818 0.000000174 27 6 0.000000397 -0.000001073 -0.000000023 28 6 -0.000000397 -0.000000750 0.000000058 29 6 -0.000000787 -0.000000565 -0.000000127 30 6 -0.000000390 -0.000000258 0.000000071 31 6 -0.000000527 -0.000001026 -0.000000119 32 1 0.000000940 0.000000900 0.000000069 33 1 -0.000000663 0.000001790 -0.000000093 34 1 0.000000523 -0.000000797 0.000000046 35 1 -0.000001507 -0.000001444 -0.000000046 36 1 -0.000000384 0.000000769 -0.000000047 37 1 0.000001578 -0.000000749 0.000000043 38 1 0.000001156 -0.000000759 0.000000111 39 1 0.000000685 -0.000001099 0.000000027 40 1 -0.000001341 -0.000000506 -0.000000090 41 1 -0.000000893 -0.000000252 -0.000000007 42 1 -0.000000299 0.000001555 -0.000000049 43 1 0.000000531 0.000001760 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000060 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= -1.82D-11 DEPred=-2.16D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00336 0.00396 0.00670 0.01073 0.01345 Eigenvalues --- 0.01387 0.01579 0.01585 0.01768 0.01833 Eigenvalues --- 0.01907 0.01963 0.02053 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02412 Eigenvalues --- 0.02484 0.02536 0.02639 0.02686 0.03156 Eigenvalues --- 0.03643 0.04428 0.04886 0.05510 0.05632 Eigenvalues --- 0.05889 0.06270 0.06790 0.06977 0.07450 Eigenvalues --- 0.08239 0.08731 0.09306 0.10638 0.12351 Eigenvalues --- 0.13200 0.15363 0.15854 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16052 0.16091 0.16253 Eigenvalues --- 0.16844 0.17610 0.19535 0.21165 0.21270 Eigenvalues --- 0.22017 0.22622 0.22922 0.23632 0.23897 Eigenvalues --- 0.24067 0.24726 0.24824 0.24986 0.25026 Eigenvalues --- 0.25741 0.25793 0.25981 0.27235 0.28044 Eigenvalues --- 0.29633 0.30218 0.31084 0.31925 0.33175 Eigenvalues --- 0.33458 0.33892 0.34407 0.34980 0.35036 Eigenvalues --- 0.35214 0.35336 0.35397 0.35421 0.35456 Eigenvalues --- 0.35491 0.35621 0.35671 0.35879 0.36049 Eigenvalues --- 0.36101 0.36666 0.37848 0.40980 0.42512 Eigenvalues --- 0.42595 0.44066 0.44833 0.45899 0.46635 Eigenvalues --- 0.47501 0.47727 0.48422 0.49821 0.50504 Eigenvalues --- 0.51637 0.52097 0.52826 0.53120 0.54604 Eigenvalues --- 0.55139 0.56689 0.58330 0.59248 0.61504 Eigenvalues --- 0.64305 0.69052 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.30755257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.35728026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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2.08716 A44 2.19229 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13670 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 -0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 -0.00000 0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A60 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A62 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 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0.00001 1.21206 D23 2.26781 0.00000 0.00000 0.00001 0.00001 2.26782 D24 0.11878 0.00000 0.00000 0.00001 0.00001 0.11879 D25 -1.95523 0.00000 0.00000 0.00001 0.00001 -1.95522 D26 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D27 -3.13367 -0.00000 0.00000 0.00000 0.00000 -3.13367 D28 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D29 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D30 1.16564 0.00000 0.00000 -0.00000 -0.00000 1.16564 D31 -1.33691 0.00000 0.00000 -0.00000 -0.00000 -1.33691 D32 -2.64177 -0.00000 0.00000 -0.00000 -0.00000 -2.64177 D33 -3.01049 0.00000 0.00000 -0.00000 -0.00000 -3.01049 D34 0.77016 0.00000 0.00000 -0.00000 -0.00000 0.77015 D35 -0.53471 0.00000 0.00000 -0.00000 -0.00000 -0.53471 D36 -0.91100 0.00000 0.00000 -0.00000 -0.00000 -0.91101 D37 2.86964 0.00000 0.00000 -0.00000 -0.00000 2.86963 D38 1.56477 -0.00000 0.00000 -0.00000 -0.00000 1.56477 D39 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.58597 0.00000 0.00000 0.00000 0.00000 -2.58597 D41 2.45197 -0.00000 0.00000 0.00001 0.00001 2.45197 D42 -0.09619 -0.00000 0.00000 0.00000 0.00000 -0.09618 D43 0.07608 -0.00000 0.00000 -0.00000 -0.00000 0.07608 D44 2.66664 0.00000 0.00000 -0.00000 -0.00000 2.66663 D45 -2.38878 0.00000 0.00000 -0.00000 -0.00000 -2.38879 D46 0.20177 0.00000 0.00000 -0.00000 -0.00000 0.20177 D47 -2.91248 -0.00000 0.00000 -0.00001 -0.00001 -2.91249 D48 0.24615 -0.00000 0.00000 -0.00001 -0.00001 0.24614 D49 -0.29180 -0.00000 0.00000 -0.00001 -0.00001 -0.29181 D50 2.86682 -0.00000 0.00000 -0.00000 -0.00000 2.86682 D51 2.25874 -0.00000 0.00000 -0.00001 -0.00001 2.25873 D52 -0.86582 -0.00000 0.00000 -0.00001 -0.00001 -0.86583 D53 0.08921 0.00000 0.00000 0.00001 0.00001 0.08923 D54 3.10436 0.00000 0.00000 0.00001 0.00001 3.10436 D55 -2.48433 0.00000 0.00000 0.00001 0.00001 -2.48432 D56 0.53081 0.00000 0.00000 0.00001 0.00001 0.53082 D57 1.25485 0.00000 0.00000 0.00002 0.00002 1.25487 D58 -2.01319 0.00000 0.00000 0.00001 0.00001 -2.01318 D59 -0.21482 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 -0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00001 -0.00001 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08226 0.00000 0.00000 0.00002 0.00002 -0.08224 D76 3.04457 0.00000 0.00000 0.00001 0.00001 3.04458 D77 1.24679 0.00000 0.00000 0.00001 0.00001 1.24680 D78 -1.90957 0.00000 0.00000 0.00001 0.00001 -1.90956 D79 -2.69608 0.00000 0.00000 0.00002 0.00002 -2.69606 D80 0.43075 0.00000 0.00000 0.00001 0.00001 0.43076 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95240 -0.00000 0.00000 -0.00001 -0.00001 -2.95241 D86 0.18991 -0.00000 0.00000 -0.00001 -0.00001 0.18990 D87 0.20055 -0.00000 0.00000 -0.00001 -0.00001 0.20054 D88 -2.94033 0.00000 0.00000 -0.00001 -0.00001 -2.94033 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.180811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678171 5.265785 7.283563 2 9 0 -1.111016 8.030004 3.892772 3 9 0 3.897586 9.709772 3.962299 4 8 0 3.114816 5.645536 4.846765 5 1 0 3.305225 5.419893 3.914585 6 7 0 5.271698 7.433080 0.934579 7 7 0 4.407527 6.016289 2.458075 8 7 0 4.979576 7.079153 3.073178 9 7 0 2.051278 7.512394 8.467069 10 7 0 -0.486772 9.388458 15.400587 11 6 0 4.606373 6.279131 1.178539 12 6 0 5.483540 7.910203 2.148496 13 6 0 4.950064 7.183756 4.521716 14 6 0 3.545543 6.938748 5.042109 15 6 0 2.435115 8.036279 4.933708 16 6 0 1.072688 7.564833 4.587324 17 6 0 0.123244 8.443639 4.216089 18 6 0 0.363701 9.863862 4.398340 19 6 0 1.651383 10.255469 4.347536 20 6 0 2.672408 9.404200 4.442840 21 6 0 3.087074 7.561463 6.294307 22 6 0 2.307752 6.889520 7.353867 23 6 0 1.028134 5.482503 8.855838 24 6 0 1.325790 6.727928 9.335111 25 6 0 0.937907 7.282067 10.646777 26 6 0 0.400854 6.469994 11.652984 27 6 0 0.030706 7.006955 12.875394 28 6 0 0.199844 8.375816 13.111742 29 6 0 0.742305 9.196082 12.116968 30 6 0 1.107096 8.648735 10.896919 31 6 0 -0.179921 8.936375 14.377799 32 1 0 4.258746 5.613532 0.402108 33 1 0 5.981536 8.834236 2.400721 34 1 0 0.846882 6.508620 4.651954 35 1 0 -0.458168 10.489146 4.741350 36 1 0 3.722788 8.338677 6.706017 37 1 0 0.461493 4.693816 9.328493 38 1 0 0.278798 5.404576 11.491286 39 1 0 -0.383049 6.371470 13.650052 40 1 0 0.873974 10.256036 12.302690 41 1 0 1.528079 9.277145 10.121275 42 1 0 5.324958 8.165703 4.797660 43 1 0 5.599272 6.415118 4.949518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975418 5.283233 0.000000 4 O 2.854146 4.945043 4.232378 0.000000 5 H 3.744471 5.129945 4.330847 0.977819 0.000000 6 N 7.610533 7.060189 4.029714 4.811720 4.098827 7 N 5.594459 6.047125 4.020516 2.741240 1.921504 8 N 5.649329 6.218614 2.980167 2.945877 2.502911 9 N 2.566544 5.584999 5.341374 4.209855 5.164887 10 N 9.357857 11.604520 12.253991 11.762826 12.730161 11 C 6.846353 6.566670 4.474483 4.010244 3.149162 12 C 6.916841 6.822392 3.007254 4.245023 3.750437 13 C 4.691663 6.152105 2.793101 2.416591 2.487030 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594709 2.338236 3.601593 2.814480 3.168212 17 C 4.682515 1.341278 3.989130 4.144471 4.399881 18 C 5.585217 2.406954 3.564017 5.056085 5.351210 19 C 5.789466 3.576360 2.343421 4.862339 5.128882 20 C 5.117098 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859100 3.272679 2.401443 3.208893 22 C 1.742937 4.996784 4.688723 2.912801 3.870841 23 C 1.715099 5.974759 7.074623 4.522554 5.441052 24 C 2.543793 6.103480 6.661279 4.951509 5.917028 25 C 3.990563 7.097470 7.702968 6.407598 7.375249 26 C 4.708875 8.058553 9.048201 7.373598 8.331921 27 C 6.083945 9.112499 10.084704 8.707703 9.671470 28 C 6.769447 9.318119 9.958165 9.179398 10.147343 29 C 6.299593 8.510694 8.758898 8.431550 9.386546 30 C 4.982652 7.372986 7.549940 7.046596 8.000637 31 C 8.200849 10.565237 11.211907 10.607806 11.575437 32 H 7.357630 6.845321 5.439170 4.589616 3.644749 33 H 7.422596 7.292277 2.747351 4.936498 4.594798 34 H 3.026722 2.593131 4.475466 2.434418 2.787919 35 H 6.189530 2.682103 4.492988 6.019791 6.367417 36 H 3.735864 5.601364 3.072205 3.328582 4.060265 37 H 2.447283 6.568866 8.109414 5.294506 6.158279 38 H 4.436490 8.158546 9.397659 7.228467 8.158793 39 H 6.782577 9.923970 11.104984 9.500522 10.454099 40 H 7.123270 8.923123 8.888350 9.048144 9.982964 41 H 4.915907 6.878548 6.613223 6.597483 7.520615 42 H 5.280937 6.500692 2.262601 3.352369 3.521167 43 H 4.705717 6.982302 3.837327 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625575 6.152778 0.000000 10 N 15.692319 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201600 14.609852 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939948 3.754934 3.294229 3.592552 10.950862 16 C 5.567009 4.248864 4.218092 4.001601 11.076289 17 C 6.188385 5.228549 5.172236 4.759765 11.240898 18 C 6.480338 5.909397 5.551302 4.993182 11.045304 19 C 5.720212 5.397873 4.773870 4.965373 11.291296 20 C 4.790565 4.292770 3.550330 4.489895 11.404074 21 C 5.789280 4.341410 3.766943 2.407524 9.951614 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255108 7.183477 2.306171 7.770789 24 C 9.307866 7.569488 7.258465 1.376669 6.866863 25 C 10.636322 8.983056 8.586947 2.458409 5.391224 26 C 11.812573 10.040201 9.744170 3.736383 4.832167 27 C 13.047323 11.342774 10.980891 4.875603 3.509407 28 C 13.224816 11.694981 11.193745 5.074081 2.595322 29 C 12.193006 10.809216 10.209113 4.227289 3.511381 30 C 10.866000 9.435926 8.869645 2.843752 4.834318 31 C 14.584246 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177898 33 H 2.148646 3.228254 2.129892 7.348113 14.530750 34 H 5.852564 4.211138 4.460628 4.124710 11.207373 35 H 7.527444 6.992480 6.631735 5.388817 10.715954 36 H 6.043900 4.889516 4.045174 2.564760 9.716892 37 H 10.054822 8.032606 8.076625 3.348709 7.733641 38 H 11.852762 9.950854 9.786014 4.090290 5.633830 39 H 13.956591 12.179332 11.879765 5.838747 3.489605 40 H 12.511715 11.286182 10.589261 4.860618 3.493034 41 H 10.090126 8.811869 8.149826 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152917 43 H 4.154911 2.790450 2.084614 5.115217 12.454137 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615598 1.517734 0.000000 15 C 4.680088 4.131125 2.687286 1.565048 0.000000 16 C 5.075409 5.052008 3.896610 2.591105 1.482717 17 C 5.831831 5.769945 4.997890 3.828725 2.454723 18 C 6.420100 5.923794 5.313465 4.369765 2.813793 19 C 5.880967 5.002147 4.510771 3.882127 2.425414 20 C 4.915479 3.924093 3.181872 2.683271 1.472572 21 C 5.488509 4.801294 2.599130 1.471724 1.581686 22 C 6.617469 6.182500 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087727 4.796096 4.887175 24 C 8.803028 8.386423 6.042509 4.837522 4.723847 25 C 10.203483 9.658060 7.322804 6.191118 5.953959 26 C 11.288792 10.873969 8.488802 7.335699 7.193062 27 C 12.581052 12.067129 9.696148 8.585982 8.361284 28 C 12.892436 12.178957 9.888081 8.853126 8.484808 29 C 11.961975 11.113200 8.913055 7.937716 7.470607 30 C 10.597494 9.809872 7.586685 6.568781 6.139921 31 C 14.289507 13.516052 11.248591 10.248157 9.840703 32 H 1.080144 3.134436 4.462588 4.877957 5.452589 33 H 3.148550 1.079562 2.878652 4.062495 4.430560 34 H 5.123578 5.452553 4.160394 2.760435 2.221624 35 H 7.487819 6.976943 6.342146 5.359616 3.797978 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032225 5.737960 5.863564 38 H 11.218088 10.984318 8.576778 7.390345 7.387652 39 H 13.432851 13.002706 10.603227 9.479047 9.310655 40 H 12.389242 11.395556 9.305750 8.417703 7.852795 41 H 9.921518 9.004410 6.888202 5.944425 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104060 4.127107 4.621816 4.560533 3.864023 23 C 4.749557 5.578031 6.285465 6.595031 6.128451 24 C 4.827623 5.531199 5.927175 6.117635 5.736735 25 C 6.067544 6.585338 6.785156 7.002186 6.782388 26 C 7.181475 7.699335 8.009343 8.322453 8.108990 27 C 8.371920 8.778165 8.951717 9.268430 9.156055 28 C 8.607279 8.896241 8.841069 9.080274 9.073093 29 C 7.711398 7.960734 7.756705 7.893846 7.915861 30 C 6.402110 6.755999 6.652871 6.765521 6.684016 31 C 9.965117 10.178165 10.037198 10.281044 10.346887 32 H 5.610221 6.297486 7.014738 6.626637 5.763085 33 H 5.521722 6.145544 6.050676 4.955826 3.930068 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351439 3.677940 2.713044 37 H 5.576287 6.349194 7.144603 7.560275 7.137610 38 H 7.277476 7.885975 8.378683 8.743473 8.450264 39 H 9.256150 9.672118 9.917086 10.284025 10.163957 40 H 8.173673 8.321148 7.930506 7.993050 8.107851 41 H 5.810680 6.126950 5.869582 5.857337 5.793985 42 H 4.299661 5.241497 5.259017 4.250280 2.948862 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897946 33 H 5.015763 6.466240 8.799934 8.613842 9.790039 34 H 2.970566 3.095086 4.331098 4.712686 6.045197 35 H 4.853013 5.237639 6.648653 6.199347 6.863560 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654665 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364727 43 H 3.071434 4.103664 6.084769 6.131389 7.412064 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243897 13.624966 12.745115 11.370419 33 H 11.060652 12.184831 12.180479 11.044724 9.796936 34 H 7.015330 8.278855 8.687525 7.934722 6.606618 35 H 8.041280 8.861564 8.658094 7.583725 6.612730 36 H 6.244975 7.312056 7.310666 6.236731 4.949914 37 H 2.926046 4.256371 5.285694 5.303286 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727363 9.769079 8.696818 7.431328 43 H 8.483103 9.704572 9.980985 9.093747 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469387 4.163579 0.000000 34 H 10.076725 5.522969 6.069696 0.000000 35 H 9.764715 8.052944 7.048905 4.189956 0.000000 36 H 8.628130 6.888609 4.887033 3.979839 5.095569 37 H 6.626177 9.743991 9.777934 5.031109 7.448054 38 H 4.584320 11.783613 11.265974 6.951122 8.482783 39 H 2.673876 14.058049 13.157530 9.082803 9.814574 40 H 2.675495 13.214893 11.231994 8.519251 7.681328 41 H 4.599063 10.739684 8.923923 6.167839 5.861545 42 H 11.075951 5.193386 2.573586 4.777061 6.232664 43 H 11.342323 4.808169 3.534773 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283907 0.000000 39 H 8.303459 4.712075 2.456257 0.000000 40 H 6.566183 6.320941 4.954723 4.299458 0.000000 41 H 4.166709 4.772108 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825655 10.684824 8.972526 43 H 3.210383 6.966713 8.492548 10.558853 9.547264 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177248 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909234864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568283067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3310 2661. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 2002. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 -0.000000235 -0.000000001 2 9 -0.000000291 -0.000001817 -0.000000041 3 9 -0.000001007 0.000000868 -0.000000019 4 8 0.000000980 0.000000445 0.000000046 5 1 0.000001097 0.000000455 0.000000048 6 7 -0.000000031 0.000001445 -0.000000009 7 7 0.000000845 0.000000915 0.000000024 8 7 0.000000211 0.000001392 0.000000021 9 7 0.000000061 -0.000000131 0.000000062 10 7 -0.000000768 -0.000001153 -0.000000085 11 6 0.000000644 0.000001083 0.000000023 12 6 -0.000000217 0.000001573 -0.000000049 13 6 0.000000166 0.000001358 -0.000000023 14 6 0.000000322 0.000000710 0.000000013 15 6 -0.000000403 0.000000023 -0.000000108 16 6 -0.000000035 -0.000000593 0.000000061 17 6 -0.000000293 -0.000001071 0.000000044 18 6 -0.000001264 -0.000001192 -0.000000086 19 6 -0.000001415 -0.000000113 -0.000000111 20 6 -0.000000993 0.000000008 -0.000000006 21 6 -0.000000002 0.000000404 0.000000030 22 6 0.000000409 0.000000111 0.000000087 23 6 0.000001103 -0.000000443 0.000000081 24 6 0.000000500 -0.000000242 0.000000035 25 6 0.000000147 -0.000000510 0.000000012 26 6 0.000000722 -0.000000708 -0.000000101 27 6 0.000000331 -0.000001027 0.000000023 28 6 -0.000000298 -0.000000893 -0.000000130 29 6 -0.000000699 -0.000000495 -0.000000139 30 6 -0.000000571 -0.000000582 -0.000000123 31 6 -0.000000785 -0.000000811 0.000000349 32 1 0.000000981 0.000000870 0.000000036 33 1 -0.000000712 0.000001858 -0.000000067 34 1 0.000000550 -0.000000714 0.000000053 35 1 -0.000001505 -0.000001395 -0.000000115 36 1 -0.000000379 0.000000836 -0.000000039 37 1 0.000001474 -0.000000830 0.000000116 38 1 0.000001162 -0.000000853 0.000000081 39 1 0.000000676 -0.000001122 0.000000124 40 1 -0.000001317 -0.000000461 -0.000000030 41 1 -0.000000839 -0.000000224 -0.000000042 42 1 -0.000000318 0.000001584 -0.000000043 43 1 0.000000616 0.000001677 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 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 147 200 DE= 2.41D-11 DEPred=-1.18D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00337 0.00438 0.00674 0.01074 0.01343 Eigenvalues --- 0.01382 0.01579 0.01591 0.01769 0.01833 Eigenvalues --- 0.01908 0.01964 0.02054 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02408 Eigenvalues --- 0.02487 0.02536 0.02638 0.02685 0.03174 Eigenvalues --- 0.03646 0.04476 0.04879 0.05506 0.05632 Eigenvalues --- 0.05890 0.06270 0.06794 0.06979 0.07446 Eigenvalues --- 0.08238 0.08716 0.09303 0.10623 0.12325 Eigenvalues --- 0.13193 0.15363 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16051 0.16089 0.16251 Eigenvalues --- 0.16834 0.17608 0.19526 0.21135 0.21264 Eigenvalues --- 0.22017 0.22623 0.22922 0.23632 0.23896 Eigenvalues --- 0.24069 0.24724 0.24823 0.24983 0.25026 Eigenvalues --- 0.25726 0.25767 0.25981 0.27243 0.28047 Eigenvalues --- 0.29582 0.30219 0.31084 0.31951 0.33173 Eigenvalues --- 0.33451 0.33893 0.34405 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35421 0.35458 Eigenvalues --- 0.35502 0.35620 0.35670 0.35873 0.36046 Eigenvalues --- 0.36092 0.36670 0.37788 0.40995 0.42523 Eigenvalues --- 0.42598 0.44119 0.44774 0.45900 0.46635 Eigenvalues --- 0.47467 0.47739 0.48412 0.49751 0.50510 Eigenvalues --- 0.51577 0.52025 0.52816 0.53059 0.54603 Eigenvalues --- 0.55060 0.56691 0.58330 0.59176 0.61482 Eigenvalues --- 0.64306 0.69027 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.03652063D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36515536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 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-0.00002 1.24678 D78 -1.90956 -0.00000 0.00000 -0.00002 -0.00002 -1.90958 D79 -2.69606 -0.00000 0.00000 -0.00002 -0.00002 -2.69609 D80 0.43076 -0.00000 0.00000 -0.00002 -0.00002 0.43074 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95241 0.00000 0.00000 0.00002 0.00002 -2.95240 D86 0.18990 0.00000 0.00000 0.00001 0.00001 0.18991 D87 0.20054 0.00000 0.00000 0.00002 0.00002 0.20055 D88 -2.94033 -0.00000 0.00000 0.00001 0.00001 -2.94032 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000028 0.000004 NO Predicted change in Energy=-2.580438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678125 5.265802 7.283551 2 9 0 -1.111003 8.029987 3.892696 3 9 0 3.897595 9.709780 3.962330 4 8 0 3.114813 5.645539 4.846771 5 1 0 3.305232 5.419890 3.914595 6 7 0 5.271699 7.433086 0.934595 7 7 0 4.407546 6.016283 2.458091 8 7 0 4.979580 7.079154 3.073194 9 7 0 2.051266 7.512398 8.467071 10 7 0 -0.486713 9.388439 15.400622 11 6 0 4.606390 6.279127 1.178555 12 6 0 5.483534 7.910211 2.148513 13 6 0 4.950062 7.183758 4.521731 14 6 0 3.545537 6.938751 5.042115 15 6 0 2.435107 8.036281 4.933700 16 6 0 1.072688 7.564828 4.587297 17 6 0 0.123249 8.443629 4.216035 18 6 0 0.363697 9.863853 4.398281 19 6 0 1.651378 10.255468 4.347503 20 6 0 2.672404 9.404202 4.442835 21 6 0 3.087055 7.561469 6.294307 22 6 0 2.307729 6.889527 7.353864 23 6 0 1.028095 5.482518 8.855829 24 6 0 1.325770 6.727936 9.335110 25 6 0 0.937901 7.282069 10.646783 26 6 0 0.400860 6.469992 11.652992 27 6 0 0.030727 7.006948 12.875409 28 6 0 0.199870 8.375807 13.111762 29 6 0 0.742320 9.196077 12.116985 30 6 0 1.107096 8.648736 10.896929 31 6 0 -0.179877 8.936361 14.377827 32 1 0 4.258772 5.613525 0.402123 33 1 0 5.981517 8.834251 2.400738 34 1 0 0.846884 6.508616 4.651929 35 1 0 -0.458183 10.489136 4.741266 36 1 0 3.722763 8.338687 6.706018 37 1 0 0.461444 4.693836 9.328481 38 1 0 0.278802 5.404575 11.491290 39 1 0 -0.383020 6.371460 13.650069 40 1 0 0.873994 10.256031 12.302712 41 1 0 1.528071 9.277148 10.121283 42 1 0 5.324954 8.165705 4.797678 43 1 0 5.599267 6.415119 4.949536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188242 0.000000 3 F 5.975408 5.283238 0.000000 4 O 2.854149 4.945035 4.232380 0.000000 5 H 3.744474 5.129933 4.330858 0.977819 0.000000 6 N 7.610528 7.060137 4.029725 4.811716 4.098823 7 N 5.594464 6.047105 4.020536 2.741241 1.921506 8 N 5.649332 6.218590 2.980176 2.945876 2.502909 9 N 2.566544 5.585048 5.341359 4.209854 5.164887 10 N 9.357857 11.604632 12.253976 11.762825 12.730163 11 C 6.846352 6.566631 4.474503 4.010243 3.149161 12 C 6.916839 6.822349 3.007256 4.245019 3.750433 13 C 4.691671 6.152096 2.793099 2.416591 2.487029 14 C 3.363037 4.918874 2.994742 1.376983 1.906827 15 C 3.710845 3.695757 2.425496 2.487007 2.939591 16 C 3.594699 2.338236 3.601597 2.814476 3.168208 17 C 4.682508 1.341278 3.989134 4.144465 4.399873 18 C 5.585211 2.406953 3.564018 5.056081 5.351205 19 C 5.789461 3.576362 2.343421 4.862341 5.128884 20 C 5.117090 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859108 3.272665 2.401441 3.208893 22 C 1.742937 4.996805 4.688710 2.912801 3.870842 23 C 1.715099 5.974783 7.074610 4.522556 5.441054 24 C 2.543793 6.103530 6.661264 4.951509 5.917029 25 C 3.990563 7.097540 7.702952 6.407598 7.375250 26 C 4.708874 8.058630 9.048186 7.373595 8.331919 27 C 6.083945 9.112589 10.084688 8.707700 9.671469 28 C 6.769447 9.318216 9.958150 9.179397 10.147344 29 C 6.299593 8.510787 8.758883 8.431551 9.386549 30 C 4.982652 7.373066 7.549925 7.046597 8.000640 31 C 8.200849 10.565344 11.211892 10.607805 11.575439 32 H 7.357629 6.845281 5.439194 4.589615 3.644748 33 H 7.422592 7.292230 2.747336 4.936493 4.594794 34 H 3.026712 2.593130 4.475471 2.434413 2.787914 35 H 6.189527 2.682101 4.492987 6.019790 6.367412 36 H 3.735868 5.601373 3.072180 3.328581 4.060265 37 H 2.447284 6.568885 8.109402 5.294509 6.158283 38 H 4.436489 8.158614 9.397643 7.228461 8.158788 39 H 6.782577 9.924062 11.104969 9.500518 10.454097 40 H 7.123270 8.923220 8.888336 9.048146 9.982969 41 H 4.915907 6.878621 6.613208 6.597486 7.520620 42 H 5.280943 6.500689 2.262594 3.352368 3.521166 43 H 4.705731 6.982294 3.837324 2.602946 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192416 6.625577 6.152775 0.000000 10 N 15.692312 14.241991 13.681324 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423187 12 C 1.321408 2.200126 1.341515 7.201591 14.609839 13 C 3.610147 2.432270 1.452609 4.906804 12.359992 14 C 4.482826 2.875968 2.439845 3.780508 11.382384 15 C 4.939934 3.754937 3.294225 3.592562 10.950882 16 C 5.566982 4.248858 4.218080 4.001627 11.076339 17 C 6.188343 5.228535 5.172217 4.759806 11.240983 18 C 6.480296 5.909387 5.551286 4.993224 11.045394 19 C 5.720184 5.397873 4.773862 4.965399 11.291351 20 C 4.790551 4.292776 3.550327 4.489901 11.404094 21 C 5.789272 4.341412 3.766942 2.407523 9.951613 22 C 7.091375 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255112 7.183478 2.306171 7.770789 24 C 9.307859 7.569490 7.258462 1.376669 6.866863 25 C 10.636315 8.983058 8.586943 2.458409 5.391225 26 C 11.812564 10.040199 9.744162 3.736381 4.832168 27 C 13.047315 11.342772 10.980882 4.875602 3.509408 28 C 13.224809 11.694982 11.193738 5.074080 2.595323 29 C 12.193000 10.809219 10.209108 4.227290 3.511381 30 C 10.865994 9.435930 8.869642 2.843753 4.834318 31 C 14.584239 13.101581 12.564392 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177904 33 H 2.148646 3.228254 2.129892 7.348100 14.530730 34 H 5.852539 4.211132 4.460616 4.124734 11.207420 35 H 7.527399 6.992469 6.631720 5.388871 10.716072 36 H 6.043893 4.889517 4.045173 2.564754 9.716882 37 H 10.054818 8.032612 8.076628 3.348709 7.733640 38 H 11.852751 9.950849 9.786004 4.090287 5.633832 39 H 13.956582 12.179329 11.879756 5.838746 3.489606 40 H 12.511711 11.286187 10.589257 4.860620 3.493034 41 H 10.090122 8.811875 8.149825 2.474772 5.651828 42 H 3.932299 3.306860 2.067298 4.960675 12.152900 43 H 4.154914 2.790443 2.084614 5.115211 12.454114 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615592 1.517734 0.000000 15 C 4.680083 4.131111 2.687287 1.565050 0.000000 16 C 5.075391 5.051982 3.896606 2.591103 1.482716 17 C 5.831801 5.769908 4.997884 3.828723 2.454722 18 C 6.420073 5.923758 5.313463 4.369765 2.813793 19 C 5.880953 5.002120 4.510772 3.882130 2.425417 20 C 4.915477 3.924077 3.181873 2.683271 1.472571 21 C 5.488506 4.801286 2.599132 1.471723 1.581687 22 C 6.617467 6.182493 3.884517 2.622742 2.681131 23 C 8.507604 8.410276 6.087729 4.796097 4.887176 24 C 8.803027 8.386415 6.042506 4.837521 4.723855 25 C 10.203481 9.658050 7.322797 6.191117 5.953971 26 C 11.288788 10.873957 8.488791 7.335695 7.193073 27 C 12.581049 12.067116 9.696136 8.585979 8.361298 28 C 12.892436 12.178946 9.888070 8.853124 8.484825 29 C 11.961976 11.113190 8.913046 7.937715 7.470624 30 C 10.597495 9.809864 7.586679 6.568781 6.139936 31 C 14.289508 13.516040 11.248578 10.248155 9.840722 32 H 1.080144 3.134436 4.462587 4.877956 5.452586 33 H 3.148550 1.079562 2.878653 4.062486 4.430540 34 H 5.123561 5.452531 4.160389 2.760433 2.221623 35 H 7.487789 6.976907 6.342147 5.359619 3.797980 36 H 5.964514 4.904566 2.758846 2.181697 2.211475 37 H 9.279818 9.333724 7.032229 5.737962 5.863564 38 H 11.218082 10.984305 8.576766 7.390339 7.387660 39 H 13.432847 13.002692 10.603213 9.479042 9.310669 40 H 12.389245 11.395547 9.305742 8.417704 7.852814 41 H 9.921520 9.004403 6.888199 5.944427 5.410498 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901871 3.177173 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725797 4.038882 3.620614 2.644910 22 C 3.104071 4.127124 4.621834 4.560544 3.864022 23 C 4.749566 5.578048 6.285480 6.595039 6.128448 24 C 4.827647 5.531238 5.927212 6.117657 5.736739 25 C 6.067577 6.585392 6.785211 7.002219 6.782397 26 C 7.181509 7.699392 8.009401 8.322487 8.108999 27 C 8.371960 8.778232 8.951786 9.268472 9.156068 28 C 8.607322 8.896315 8.841146 9.080321 9.073109 29 C 7.711441 7.960806 7.756782 7.893893 7.915877 30 C 6.402148 6.756061 6.652937 6.765561 6.684029 31 C 9.965165 10.178246 10.037283 10.281097 10.346906 32 H 5.610205 6.297457 7.014712 6.626625 5.763085 33 H 5.521692 6.145502 6.050633 4.955790 3.930043 34 H 1.082012 2.111381 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480049 4.378074 4.351449 3.677946 2.713039 37 H 5.576293 6.349207 7.144614 7.560280 7.137607 38 H 7.277505 7.886025 8.378732 8.743502 8.450270 39 H 9.256190 9.672186 9.917156 10.284067 10.163970 40 H 8.173719 8.321223 7.930588 7.993102 8.107870 41 H 5.810716 6.127009 5.869646 5.857376 5.793998 42 H 4.299661 5.241496 5.259020 4.250285 2.948866 43 H 4.684332 5.885545 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508898 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467981 10.897948 33 H 5.015753 6.466230 8.799927 8.613830 9.790025 34 H 2.970568 3.095096 4.331108 4.712709 6.045229 35 H 4.853028 5.237664 6.648675 6.199397 6.863633 36 H 1.085218 2.126520 4.476675 3.905409 4.939789 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216827 7.364718 43 H 3.071439 4.103666 6.084775 6.131385 7.412054 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243899 13.624970 12.745121 11.370423 33 H 11.060636 12.184813 12.180462 11.044707 9.796921 34 H 7.015363 8.278893 8.687566 7.934762 6.606653 35 H 8.041357 8.861655 8.658197 7.583827 6.612817 36 H 6.244967 7.312047 7.310657 6.236723 4.949907 37 H 2.926047 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609151 9.727348 9.769065 8.696807 7.431320 43 H 8.483087 9.704553 9.980967 9.093733 7.780753 31 32 33 34 35 31 C 0.000000 32 H 15.035397 0.000000 33 H 13.469368 4.163579 0.000000 34 H 10.076770 5.522954 6.069671 0.000000 35 H 9.764828 8.052914 7.048862 4.189955 0.000000 36 H 8.628121 6.888607 4.887023 3.979840 5.095586 37 H 6.626176 9.743993 9.777928 5.031116 7.448071 38 H 4.584321 11.783609 11.265957 6.951150 8.482850 39 H 2.673877 14.058050 13.157512 9.082841 9.814666 40 H 2.675496 13.214900 11.231978 8.519292 7.681438 41 H 4.599064 10.739690 8.923910 6.167871 5.861630 42 H 11.075935 5.193387 2.573587 4.777060 6.232671 43 H 11.342303 4.808164 3.534783 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283912 0.000000 39 H 8.303449 4.712077 2.456258 0.000000 40 H 6.566176 6.320938 4.954723 4.299459 0.000000 41 H 4.166703 4.772105 4.293532 4.954556 2.478842 42 H 2.497739 7.499052 8.825641 10.684808 8.972516 43 H 3.210390 6.966721 8.492531 10.558832 9.547250 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177243 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241860 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902327953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561376264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000000268 0.000000152 2 9 -0.000000162 -0.000001721 0.000000079 3 9 -0.000001208 0.000000741 -0.000000120 4 8 0.000000984 0.000000363 0.000000129 5 1 0.000001086 0.000000568 0.000000037 6 7 0.000000038 0.000001371 0.000000009 7 7 0.000000718 0.000001103 0.000000020 8 7 0.000000209 0.000001277 -0.000000034 9 7 0.000000061 0.000000075 -0.000000010 10 7 -0.000000912 -0.000001092 -0.000000019 11 6 0.000000645 0.000001093 -0.000000056 12 6 -0.000000170 0.000001603 -0.000000062 13 6 0.000000234 0.000001369 0.000000039 14 6 0.000000372 0.000000547 -0.000000018 15 6 -0.000000077 0.000000182 0.000000147 16 6 0.000000025 -0.000000724 -0.000000040 17 6 -0.000000728 -0.000001129 -0.000000091 18 6 -0.000001090 -0.000000790 -0.000000026 19 6 -0.000001381 -0.000000708 -0.000000018 20 6 -0.000000985 0.000000472 -0.000000175 21 6 0.000000022 0.000000525 -0.000000105 22 6 0.000000279 0.000000097 -0.000000048 23 6 0.000001066 -0.000000621 0.000000114 24 6 0.000000434 -0.000000465 -0.000000011 25 6 0.000000232 -0.000000554 0.000000025 26 6 0.000000483 -0.000000809 0.000000194 27 6 0.000000371 -0.000001004 -0.000000006 28 6 -0.000000378 -0.000000770 0.000000024 29 6 -0.000000803 -0.000000580 -0.000000061 30 6 -0.000000413 -0.000000249 0.000000098 31 6 -0.000000535 -0.000001038 -0.000000169 32 1 0.000000949 0.000000893 0.000000069 33 1 -0.000000659 0.000001788 -0.000000084 34 1 0.000000525 -0.000000774 0.000000041 35 1 -0.000001529 -0.000001440 -0.000000025 36 1 -0.000000406 0.000000754 -0.000000041 37 1 0.000001576 -0.000000761 0.000000060 38 1 0.000001152 -0.000000776 0.000000111 39 1 0.000000691 -0.000001093 0.000000018 40 1 -0.000001334 -0.000000523 -0.000000089 41 1 -0.000000867 -0.000000237 -0.000000019 42 1 -0.000000311 0.000001539 -0.000000053 43 1 0.000000537 0.000001766 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000064 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= 3.59D-11 DEPred=-2.58D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00337 0.00438 0.00674 0.01074 0.01343 Eigenvalues --- 0.01382 0.01579 0.01591 0.01769 0.01833 Eigenvalues --- 0.01908 0.01964 0.02054 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02408 Eigenvalues --- 0.02487 0.02536 0.02638 0.02685 0.03174 Eigenvalues --- 0.03646 0.04476 0.04879 0.05506 0.05632 Eigenvalues --- 0.05890 0.06270 0.06794 0.06979 0.07446 Eigenvalues --- 0.08238 0.08716 0.09303 0.10623 0.12325 Eigenvalues --- 0.13193 0.15363 0.15853 0.15872 0.15999 Eigenvalues --- 0.16008 0.16020 0.16051 0.16089 0.16251 Eigenvalues --- 0.16834 0.17608 0.19526 0.21135 0.21264 Eigenvalues --- 0.22017 0.22623 0.22922 0.23632 0.23896 Eigenvalues --- 0.24069 0.24724 0.24823 0.24983 0.25026 Eigenvalues --- 0.25726 0.25767 0.25981 0.27243 0.28047 Eigenvalues --- 0.29582 0.30219 0.31084 0.31951 0.33173 Eigenvalues --- 0.33451 0.33893 0.34405 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35421 0.35458 Eigenvalues --- 0.35502 0.35620 0.35670 0.35873 0.36046 Eigenvalues --- 0.36092 0.36670 0.37788 0.40995 0.42523 Eigenvalues --- 0.42598 0.44119 0.44774 0.45900 0.46635 Eigenvalues --- 0.47467 0.47739 0.48412 0.49751 0.50510 Eigenvalues --- 0.51577 0.52025 0.52816 0.53059 0.54603 Eigenvalues --- 0.55060 0.56691 0.58330 0.59176 0.61482 Eigenvalues --- 0.64306 0.69027 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.16803692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36515622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95752 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A26 2.03214 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02418 A38 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00000 -0.00000 2.08716 A44 2.19229 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A60 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A62 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 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0.00001 0.00001 -0.21482 D60 -2.55934 0.00000 0.00000 0.00001 0.00001 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75177 -0.00000 0.00000 -0.00001 -0.00001 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08227 0.00000 0.00000 0.00002 0.00002 -0.08225 D76 3.04456 0.00000 0.00000 0.00002 0.00002 3.04458 D77 1.24678 0.00000 0.00000 0.00002 0.00002 1.24680 D78 -1.90958 0.00000 0.00000 0.00002 0.00002 -1.90956 D79 -2.69609 0.00000 0.00000 0.00002 0.00002 -2.69607 D80 0.43074 0.00000 0.00000 0.00002 0.00002 0.43076 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D85 -2.95240 -0.00000 0.00000 -0.00002 -0.00002 -2.95241 D86 0.18991 -0.00000 0.00000 -0.00001 -0.00001 0.18990 D87 0.20055 -0.00000 0.00000 -0.00002 -0.00002 0.20054 D88 -2.94032 0.00000 0.00000 -0.00001 -0.00001 -2.94034 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.881907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678163 5.265789 7.283561 2 9 0 -1.111015 8.030001 3.892760 3 9 0 3.897586 9.709774 3.962301 4 8 0 3.114816 5.645537 4.846766 5 1 0 3.305226 5.419892 3.914587 6 7 0 5.271700 7.433080 0.934581 7 7 0 4.407532 6.016287 2.458078 8 7 0 4.979577 7.079153 3.073181 9 7 0 2.051275 7.512395 8.467069 10 7 0 -0.486760 9.388453 15.400594 11 6 0 4.606379 6.279128 1.178543 12 6 0 5.483540 7.910204 2.148499 13 6 0 4.950064 7.183758 4.521719 14 6 0 3.545542 6.938749 5.042110 15 6 0 2.435113 8.036280 4.933706 16 6 0 1.072687 7.564832 4.587320 17 6 0 0.123244 8.443637 4.216080 18 6 0 0.363699 9.863860 4.398330 19 6 0 1.651381 10.255468 4.347529 20 6 0 2.672406 9.404201 4.442837 21 6 0 3.087070 7.561465 6.294307 22 6 0 2.307748 6.889522 7.353866 23 6 0 1.028127 5.482505 8.855836 24 6 0 1.325786 6.727930 9.335110 25 6 0 0.937905 7.282067 10.646778 26 6 0 0.400852 6.469994 11.652985 27 6 0 0.030707 7.006954 12.875396 28 6 0 0.199849 8.375814 13.111746 29 6 0 0.742310 9.196080 12.116972 30 6 0 1.107099 8.648735 10.896922 31 6 0 -0.179912 8.936372 14.377805 32 1 0 4.258754 5.613528 0.402112 33 1 0 5.981533 8.834239 2.400723 34 1 0 0.846882 6.508619 4.651950 35 1 0 -0.458172 10.489144 4.741337 36 1 0 3.722783 8.338680 6.706017 37 1 0 0.461485 4.693819 9.328491 38 1 0 0.278794 5.404576 11.491285 39 1 0 -0.383048 6.371469 13.650054 40 1 0 0.873983 10.256034 12.302696 41 1 0 1.528082 9.277145 10.121278 42 1 0 5.324956 8.165705 4.797663 43 1 0 5.599272 6.415121 4.949522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232378 0.000000 5 H 3.744471 5.129945 4.330848 0.977819 0.000000 6 N 7.610532 7.060183 4.029716 4.811719 4.098826 7 N 5.594460 6.047125 4.020519 2.741240 1.921505 8 N 5.649329 6.218612 2.980168 2.945877 2.502910 9 N 2.566544 5.585006 5.341374 4.209855 5.164887 10 N 9.357857 11.604539 12.253991 11.762826 12.730161 11 C 6.846353 6.566668 4.474486 4.010244 3.149162 12 C 6.916841 6.822387 3.007254 4.245022 3.750436 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939590 16 C 3.594707 2.338236 3.601594 2.814480 3.168212 17 C 4.682513 1.341278 3.989131 4.144470 4.399880 18 C 5.585216 2.406954 3.564017 5.056084 5.351210 19 C 5.789464 3.576360 2.343421 4.862339 5.128883 20 C 5.117097 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272678 2.401443 3.208893 22 C 1.742937 4.996787 4.688722 2.912801 3.870842 23 C 1.715099 5.974762 7.074622 4.522554 5.441052 24 C 2.543793 6.103488 6.661278 4.951509 5.917028 25 C 3.990563 7.097481 7.702967 6.407598 7.375249 26 C 4.708875 8.058563 9.048201 7.373598 8.331921 27 C 6.083945 9.112513 10.084703 8.707702 9.671470 28 C 6.769447 9.318135 9.958165 9.179398 10.147343 29 C 6.299593 8.510711 8.758899 8.431550 9.386546 30 C 4.982652 7.373001 7.549940 7.046596 8.000637 31 C 8.200849 10.565255 11.211907 10.607805 11.575437 32 H 7.357630 6.845319 5.439174 4.589615 3.644749 33 H 7.422596 7.292271 2.747348 4.936497 4.594797 34 H 3.026720 2.593131 4.475466 2.434418 2.787919 35 H 6.189529 2.682103 4.492988 6.019791 6.367417 36 H 3.735865 5.601365 3.072203 3.328581 4.060265 37 H 2.447283 6.568868 8.109413 5.294506 6.158279 38 H 4.436490 8.158554 9.397658 7.228466 8.158792 39 H 6.782577 9.923983 11.104983 9.500521 10.454099 40 H 7.123270 8.923142 8.888351 9.048145 9.982965 41 H 4.915907 6.878563 6.613223 6.597483 7.520616 42 H 5.280938 6.500691 2.262601 3.352369 3.521167 43 H 4.705719 6.982301 3.837327 2.602948 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625576 6.152778 0.000000 10 N 15.692319 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423188 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432270 1.452609 4.906808 12.360003 14 C 4.482831 2.875966 2.439846 3.780509 11.382386 15 C 4.939947 3.754936 3.294229 3.592554 10.950866 16 C 5.567007 4.248864 4.218091 4.001605 11.076298 17 C 6.188381 5.228549 5.172234 4.759771 11.240914 18 C 6.480334 5.909398 5.551301 4.993189 11.045321 19 C 5.720210 5.397875 4.773870 4.965378 11.291307 20 C 4.790564 4.292772 3.550330 4.489897 11.404079 21 C 5.789279 4.341411 3.766943 2.407524 9.951614 22 C 7.091381 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770790 24 C 9.307865 7.569489 7.258464 1.376669 6.866863 25 C 10.636322 8.983057 8.586947 2.458409 5.391225 26 C 11.812572 10.040201 9.744169 3.736383 4.832167 27 C 13.047323 11.342773 10.980889 4.875603 3.509407 28 C 13.224816 11.694981 11.193744 5.074080 2.595322 29 C 12.193006 10.809216 10.209112 4.227289 3.511381 30 C 10.866000 9.435927 8.869645 2.843752 4.834318 31 C 14.584246 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177900 33 H 2.148646 3.228254 2.129892 7.348112 14.530747 34 H 5.852561 4.211139 4.460627 4.124714 11.207382 35 H 7.527439 6.992481 6.631734 5.388825 10.715975 36 H 6.043899 4.889516 4.045174 2.564759 9.716890 37 H 10.054821 8.032607 8.076625 3.348709 7.733641 38 H 11.852760 9.950854 9.786013 4.090290 5.633831 39 H 13.956591 12.179331 11.879764 5.838747 3.489605 40 H 12.511716 11.286183 10.589260 4.860618 3.493034 41 H 10.090127 8.811870 8.149826 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152914 43 H 4.154912 2.790448 2.084614 5.115215 12.454132 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060496 3.615597 1.517734 0.000000 15 C 4.680089 4.131124 2.687286 1.565049 0.000000 16 C 5.075408 5.052005 3.896610 2.591105 1.482717 17 C 5.831829 5.769941 4.997890 3.828725 2.454723 18 C 6.420099 5.923790 5.313465 4.369765 2.813793 19 C 5.880966 5.002144 4.510771 3.882127 2.425414 20 C 4.915480 3.924091 3.181872 2.683271 1.472572 21 C 5.488509 4.801293 2.599130 1.471724 1.581686 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410279 6.087727 4.796096 4.887175 24 C 8.803028 8.386422 6.042508 4.837522 4.723849 25 C 10.203483 9.658059 7.322802 6.191118 5.953962 26 C 11.288792 10.873967 8.488801 7.335699 7.193064 27 C 12.581052 12.067127 9.696146 8.585982 8.361286 28 C 12.892437 12.178956 9.888079 8.853126 8.484811 29 C 11.961976 11.113199 8.913052 7.937715 7.470611 30 C 10.597495 9.809871 7.586683 6.568781 6.139924 31 C 14.289508 13.516051 11.248589 10.248156 9.840708 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062493 4.430557 34 H 5.123577 5.452550 4.160393 2.760435 2.221624 35 H 7.487817 6.976939 6.342146 5.359616 3.797979 36 H 5.964517 4.904572 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032225 5.737960 5.863564 38 H 11.218087 10.984316 8.576777 7.390345 7.387653 39 H 13.432851 13.002704 10.603225 9.479046 9.310657 40 H 12.389244 11.395555 9.305747 8.417703 7.852799 41 H 9.921519 9.004410 6.888200 5.944425 5.410486 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901873 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038873 3.620608 2.644912 22 C 3.104061 4.127109 4.621818 4.560534 3.864023 23 C 4.749558 5.578033 6.285467 6.595032 6.128451 24 C 4.827627 5.531205 5.927181 6.117639 5.736737 25 C 6.067550 6.585347 6.785165 7.002192 6.782391 26 C 7.181480 7.699343 8.009352 8.322459 8.108992 27 C 8.371927 8.778175 8.951728 9.268438 9.156058 28 C 8.607286 8.896254 8.841082 9.080283 9.073097 29 C 7.711406 7.960747 7.756720 7.893855 7.915865 30 C 6.402118 6.756011 6.652884 6.765529 6.684020 31 C 9.965126 10.178179 10.037214 10.281054 10.346892 32 H 5.610221 6.297485 7.014737 6.626637 5.763086 33 H 5.521717 6.145538 6.050670 4.955821 3.930064 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351440 3.677941 2.713044 37 H 5.576288 6.349196 7.144604 7.560276 7.137610 38 H 7.277480 7.885981 8.378689 8.743477 8.450266 39 H 9.256156 9.672128 9.917097 10.284032 10.163961 40 H 8.173683 8.321163 7.930523 7.993062 8.107856 41 H 5.810688 6.126962 5.869596 5.857346 5.793990 42 H 4.299661 5.241497 5.259017 4.250280 2.948863 43 H 4.684335 5.885550 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518875 4.950488 3.764434 2.421399 30 C 5.127037 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050944 9.467981 10.897947 33 H 5.015762 6.466238 8.799933 8.613840 9.790037 34 H 2.970566 3.095087 4.331099 4.712689 6.045203 35 H 4.853015 5.237642 6.648656 6.199354 6.863571 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216831 7.364725 43 H 3.071435 4.103663 6.084770 6.131387 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745117 11.370420 33 H 11.060650 12.184829 12.180477 11.044721 9.796934 34 H 7.015335 8.278861 8.687532 7.934730 6.606624 35 H 8.041291 8.861578 8.658112 7.583743 6.612746 36 H 6.244974 7.312055 7.310664 6.236729 4.949912 37 H 2.926046 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769076 8.696815 7.431326 43 H 8.483100 9.704568 9.980981 9.093742 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076733 5.522969 6.069693 0.000000 35 H 9.764735 8.052943 7.048899 4.189956 0.000000 36 H 8.628128 6.888609 4.887032 3.979839 5.095571 37 H 6.626177 9.743991 9.777933 5.031110 7.448056 38 H 4.584320 11.783612 11.265972 6.951125 8.482791 39 H 2.673876 14.058050 13.157528 9.082808 9.814587 40 H 2.675496 13.214895 11.231992 8.519259 7.681350 41 H 4.599064 10.739686 8.923921 6.167846 5.861563 42 H 11.075948 5.193386 2.573587 4.777061 6.232664 43 H 11.342319 4.808168 3.534775 4.762615 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283907 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566181 6.320941 4.954723 4.299459 0.000000 41 H 4.166707 4.772108 4.293533 4.954556 2.478841 42 H 2.497738 7.499050 8.825654 10.684822 8.972523 43 H 3.210384 6.966713 8.492546 10.558849 9.547259 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177244 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642008 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907160155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566208404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000027 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2084 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2700 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001161 -0.000000176 -0.000000016 2 9 -0.000000400 -0.000001841 -0.000000080 3 9 -0.000001032 0.000000884 -0.000000011 4 8 0.000000998 0.000000462 0.000000037 5 1 0.000001102 0.000000464 0.000000068 6 7 -0.000000041 0.000001462 -0.000000020 7 7 0.000000861 0.000000955 0.000000027 8 7 0.000000220 0.000001389 -0.000000017 9 7 0.000000115 -0.000000136 -0.000000005 10 7 -0.000000818 -0.000001086 0.000000055 11 6 0.000000633 0.000001055 0.000000030 12 6 -0.000000209 0.000001549 0.000000004 13 6 0.000000169 0.000001353 -0.000000035 14 6 0.000000292 0.000000750 0.000000000 15 6 -0.000000554 -0.000000015 -0.000000167 16 6 0.000000008 -0.000000552 0.000000071 17 6 -0.000000050 -0.000001137 0.000000115 18 6 -0.000001420 -0.000001258 -0.000000086 19 6 -0.000001396 0.000000052 -0.000000144 20 6 -0.000000869 -0.000000180 0.000000075 21 6 -0.000000046 0.000000402 0.000000075 22 6 0.000000411 0.000000099 0.000000066 23 6 0.000001087 -0.000000478 0.000000051 24 6 0.000000502 -0.000000228 0.000000071 25 6 0.000000161 -0.000000495 0.000000016 26 6 0.000000682 -0.000000728 -0.000000008 27 6 0.000000369 -0.000000710 0.000000117 28 6 -0.000000361 -0.000000789 0.000000096 29 6 -0.000000839 -0.000000664 0.000000105 30 6 -0.000000581 -0.000000499 -0.000000063 31 6 -0.000000580 -0.000001110 -0.000000312 32 1 0.000000973 0.000000876 0.000000030 33 1 -0.000000712 0.000001849 -0.000000074 34 1 0.000000559 -0.000000620 0.000000043 35 1 -0.000001488 -0.000001386 -0.000000123 36 1 -0.000000383 0.000000819 -0.000000045 37 1 0.000001458 -0.000000847 0.000000131 38 1 0.000001171 -0.000000877 0.000000064 39 1 0.000000711 -0.000001116 0.000000053 40 1 -0.000001318 -0.000000522 -0.000000082 41 1 -0.000000841 -0.000000226 -0.000000067 42 1 -0.000000319 0.000001573 -0.000000044 43 1 0.000000614 0.000001681 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000719 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 0.000000081 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 147 202 DE= -1.50D-11 DEPred=-1.88D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00337 0.00470 0.00676 0.01075 0.01340 Eigenvalues --- 0.01380 0.01578 0.01595 0.01768 0.01832 Eigenvalues --- 0.01908 0.01964 0.02056 0.02082 0.02106 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02381 0.02405 Eigenvalues --- 0.02489 0.02536 0.02638 0.02685 0.03185 Eigenvalues --- 0.03648 0.04508 0.04872 0.05503 0.05632 Eigenvalues --- 0.05890 0.06270 0.06796 0.06984 0.07447 Eigenvalues --- 0.08238 0.08703 0.09301 0.10626 0.12315 Eigenvalues --- 0.13187 0.15361 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16050 0.16088 0.16248 Eigenvalues --- 0.16833 0.17607 0.19523 0.21116 0.21251 Eigenvalues --- 0.22017 0.22623 0.22922 0.23631 0.23896 Eigenvalues --- 0.24076 0.24719 0.24824 0.24982 0.25025 Eigenvalues --- 0.25712 0.25762 0.25981 0.27258 0.28052 Eigenvalues --- 0.29566 0.30218 0.31084 0.31903 0.33175 Eigenvalues --- 0.33465 0.33895 0.34401 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35422 0.35457 Eigenvalues --- 0.35501 0.35621 0.35670 0.35865 0.36048 Eigenvalues --- 0.36095 0.36672 0.37747 0.40919 0.42509 Eigenvalues --- 0.42592 0.43990 0.44796 0.45899 0.46635 Eigenvalues --- 0.47513 0.47723 0.48414 0.49743 0.50515 Eigenvalues --- 0.51460 0.52017 0.52798 0.53064 0.54603 Eigenvalues --- 0.54998 0.56687 0.58325 0.59102 0.61471 Eigenvalues --- 0.64304 0.69009 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.18633717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36705166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95752 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02418 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14602 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08717 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94201 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A63 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 -0.00000 -0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A77 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 D1 0.00873 -0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13630 D3 -0.00965 -0.00000 0.00000 -0.00000 -0.00000 -0.00965 D4 3.12079 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.961225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678117 5.265805 7.283549 2 9 0 -1.111000 8.029983 3.892679 3 9 0 3.897596 9.709782 3.962336 4 8 0 3.114812 5.645539 4.846773 5 1 0 3.305233 5.419890 3.914597 6 7 0 5.271700 7.433087 0.934598 7 7 0 4.407548 6.016282 2.458093 8 7 0 4.979581 7.079155 3.073197 9 7 0 2.051264 7.512398 8.467072 10 7 0 -0.486703 9.388435 15.400628 11 6 0 4.606391 6.279128 1.178558 12 6 0 5.483535 7.910212 2.148516 13 6 0 4.950061 7.183759 4.521734 14 6 0 3.545536 6.938752 5.042117 15 6 0 2.435105 8.036281 4.933699 16 6 0 1.072688 7.564828 4.587291 17 6 0 0.123250 8.443627 4.216024 18 6 0 0.363696 9.863852 4.398269 19 6 0 1.651377 10.255467 4.347496 20 6 0 2.672403 9.404202 4.442834 21 6 0 3.087051 7.561470 6.294307 22 6 0 2.307724 6.889529 7.353864 23 6 0 1.028088 5.482521 8.855828 24 6 0 1.325767 6.727937 9.335110 25 6 0 0.937901 7.282069 10.646784 26 6 0 0.400862 6.469992 11.652994 27 6 0 0.030731 7.006947 12.875412 28 6 0 0.199875 8.375806 13.111765 29 6 0 0.742323 9.196076 12.116988 30 6 0 1.107096 8.648736 10.896931 31 6 0 -0.179869 8.936358 14.377832 32 1 0 4.258775 5.613525 0.402126 33 1 0 5.981517 8.834253 2.400741 34 1 0 0.846884 6.508615 4.651923 35 1 0 -0.458186 10.489135 4.741250 36 1 0 3.722758 8.338689 6.706019 37 1 0 0.461436 4.693839 9.328479 38 1 0 0.278804 5.404574 11.491292 39 1 0 -0.383013 6.371458 13.650073 40 1 0 0.873997 10.256030 12.302715 41 1 0 1.528069 9.277149 10.121285 42 1 0 5.324954 8.165705 4.797681 43 1 0 5.599265 6.415120 4.949540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188241 0.000000 3 F 5.975406 5.283239 0.000000 4 O 2.854150 4.945033 4.232381 0.000000 5 H 3.744474 5.129930 4.330859 0.977819 0.000000 6 N 7.610527 7.060127 4.029726 4.811715 4.098823 7 N 5.594464 6.047098 4.020539 2.741242 1.921506 8 N 5.649333 6.218586 2.980177 2.945876 2.502909 9 N 2.566544 5.585058 5.341356 4.209853 5.164887 10 N 9.357857 11.604655 12.253973 11.762824 12.730162 11 C 6.846352 6.566621 4.474505 4.010242 3.149161 12 C 6.916839 6.822341 3.007256 4.245018 3.750433 13 C 4.691672 6.152095 2.793099 2.416590 2.487028 14 C 3.363038 4.918874 2.994742 1.376983 1.906827 15 C 3.710844 3.695757 2.425496 2.487007 2.939591 16 C 3.594698 2.338236 3.601597 2.814475 3.168206 17 C 4.682507 1.341278 3.989134 4.144464 4.399870 18 C 5.585210 2.406953 3.564018 5.056081 5.351203 19 C 5.789460 3.576362 2.343421 4.862341 5.128884 20 C 5.117089 4.062670 1.351057 3.806105 4.068692 21 C 2.869455 4.859110 3.272662 2.401441 3.208893 22 C 1.742937 4.996810 4.688708 2.912800 3.870842 23 C 1.715099 5.974790 7.074608 4.522557 5.441055 24 C 2.543793 6.103541 6.661262 4.951509 5.917029 25 C 3.990563 7.097556 7.702950 6.407598 7.375250 26 C 4.708874 8.058647 9.048183 7.373595 8.331919 27 C 6.083945 9.112609 10.084686 8.707700 9.671469 28 C 6.769447 9.318236 9.958147 9.179396 10.147344 29 C 6.299593 8.510807 8.758881 8.431551 9.386549 30 C 4.982652 7.373082 7.549922 7.046597 8.000640 31 C 8.200849 10.565365 11.211890 10.607804 11.575438 32 H 7.357628 6.845270 5.439197 4.589614 3.644748 33 H 7.422592 7.292223 2.747335 4.936493 4.594793 34 H 3.026711 2.593130 4.475471 2.434412 2.787911 35 H 6.189527 2.682101 4.492987 6.019790 6.367411 36 H 3.735868 5.601374 3.072176 3.328581 4.060265 37 H 2.447284 6.568891 8.109400 5.294510 6.158283 38 H 4.436489 8.158630 9.397641 7.228461 8.158787 39 H 6.782577 9.924082 11.104966 9.500517 10.454096 40 H 7.123270 8.923239 8.888333 9.048146 9.982970 41 H 4.915907 6.878636 6.613205 6.597486 7.520620 42 H 5.280945 6.500688 2.262592 3.352368 3.521166 43 H 4.705734 6.982292 3.837323 2.602945 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625576 6.152774 0.000000 10 N 15.692310 14.241990 13.681322 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201589 14.609837 13 C 3.610147 2.432270 1.452609 4.906803 12.359989 14 C 4.482825 2.875968 2.439845 3.780508 11.382383 15 C 4.939931 3.754936 3.294225 3.592564 10.950885 16 C 5.566976 4.248854 4.218077 4.001633 11.076349 17 C 6.188334 5.228530 5.172213 4.759815 11.240999 18 C 6.480288 5.909383 5.551283 4.993233 11.045410 19 C 5.720178 5.397871 4.773860 4.965405 11.291361 20 C 4.790549 4.292775 3.550327 4.489903 11.404098 21 C 5.789271 4.341412 3.766942 2.407523 9.951612 22 C 7.091373 5.398183 5.049642 1.301142 8.877148 23 C 9.195588 7.255113 7.183478 2.306171 7.770789 24 C 9.307858 7.569490 7.258462 1.376668 6.866862 25 C 10.636314 8.983058 8.586942 2.458409 5.391224 26 C 11.812562 10.040199 9.744161 3.736381 4.832167 27 C 13.047313 11.342771 10.980881 4.875602 3.509407 28 C 13.224807 11.694981 11.193737 5.074080 2.595322 29 C 12.192999 10.809219 10.209107 4.227290 3.511381 30 C 10.865993 9.435930 8.869642 2.843753 4.834318 31 C 14.584237 13.101580 12.564390 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177903 33 H 2.148646 3.228254 2.129892 7.348098 14.530727 34 H 5.852533 4.211129 4.460614 4.124740 11.207430 35 H 7.527391 6.992465 6.631717 5.388882 10.716095 36 H 6.043892 4.889517 4.045173 2.564753 9.716879 37 H 10.054818 8.032612 8.076628 3.348709 7.733640 38 H 11.852749 9.950849 9.786002 4.090286 5.633831 39 H 13.956580 12.179328 11.879754 5.838745 3.489605 40 H 12.511710 11.286187 10.589257 4.860620 3.493034 41 H 10.090121 8.811876 8.149825 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960674 12.152896 43 H 4.154915 2.790442 2.084614 5.115209 12.454109 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615591 1.517734 0.000000 15 C 4.680081 4.131109 2.687287 1.565050 0.000000 16 C 5.075386 5.051978 3.896606 2.591103 1.482716 17 C 5.831793 5.769902 4.997883 3.828723 2.454722 18 C 6.420066 5.923752 5.313462 4.369765 2.813793 19 C 5.880949 5.002116 4.510773 3.882130 2.425417 20 C 4.915475 3.924074 3.181874 2.683271 1.472571 21 C 5.488506 4.801286 2.599132 1.471723 1.581687 22 C 6.617466 6.182492 3.884517 2.622742 2.681131 23 C 8.507604 8.410275 6.087730 4.796097 4.887176 24 C 8.803026 8.386414 6.042505 4.837521 4.723857 25 C 10.203481 9.658049 7.322795 6.191117 5.953974 26 C 11.288788 10.873955 8.488789 7.335695 7.193076 27 C 12.581049 12.067114 9.696133 8.585978 8.361301 28 C 12.892435 12.178944 9.888067 8.853124 8.484828 29 C 11.961976 11.113189 8.913044 7.937715 7.470628 30 C 10.597495 9.809862 7.586678 6.568781 6.139939 31 C 14.289507 13.516038 11.248575 10.248154 9.840726 32 H 1.080144 3.134436 4.462587 4.877956 5.452584 33 H 3.148550 1.079562 2.878653 4.062485 4.430538 34 H 5.123556 5.452527 4.160388 2.760433 2.221623 35 H 7.487782 6.976901 6.342147 5.359620 3.797981 36 H 5.964514 4.904565 2.758847 2.181697 2.211475 37 H 9.279818 9.333724 7.032230 5.737962 5.863564 38 H 11.218081 10.984303 8.576764 7.390338 7.387662 39 H 13.432847 13.002690 10.603211 9.479042 9.310672 40 H 12.389245 11.395545 9.305741 8.417704 7.852818 41 H 9.921520 9.004402 6.888198 5.944428 5.410501 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901871 3.177174 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346872 0.000000 20 C 2.441978 2.733555 2.354440 1.332755 0.000000 21 C 2.640374 3.725799 4.038883 3.620615 2.644910 22 C 3.104073 4.127128 4.621837 4.560546 3.864022 23 C 4.749569 5.578053 6.285484 6.595041 6.128448 24 C 4.827652 5.531246 5.927221 6.117662 5.736741 25 C 6.067584 6.585404 6.785223 7.002226 6.782400 26 C 7.181517 7.699405 8.009414 8.322495 8.109001 27 C 8.371969 8.778247 8.951800 9.268480 9.156071 28 C 8.607332 8.896330 8.841161 9.080330 9.073112 29 C 7.711450 7.960821 7.756797 7.893902 7.915881 30 C 6.402156 6.756075 6.652951 6.765569 6.684032 31 C 9.965174 10.178262 10.037300 10.281106 10.346909 32 H 5.610199 6.297449 7.014704 6.626621 5.763083 33 H 5.521688 6.145496 6.050628 4.955786 3.930040 34 H 1.082012 2.111380 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480049 4.378075 4.351451 3.677946 2.713037 37 H 5.576295 6.349211 7.144617 7.560282 7.137606 38 H 7.277512 7.886036 8.378743 8.743508 8.450272 39 H 9.256199 9.672201 9.917170 10.284075 10.163973 40 H 8.173727 8.321238 7.930604 7.993111 8.107873 41 H 5.810724 6.127021 5.869659 5.857384 5.794001 42 H 4.299661 5.241496 5.259021 4.250287 2.948867 43 H 4.684331 5.885544 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508899 1.400121 27 C 7.277329 5.973774 4.413122 3.780040 2.421865 28 C 7.448265 6.309158 5.212489 4.271560 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133963 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332219 9.050944 9.467981 10.897948 33 H 5.015752 6.466229 8.799927 8.613828 9.790023 34 H 2.970569 3.095099 4.331111 4.712714 6.045236 35 H 4.853031 5.237669 6.648681 6.199407 6.863648 36 H 1.085218 2.126520 4.476675 3.905408 4.939788 37 H 4.931872 3.482663 1.080052 2.210128 2.943447 38 H 6.288648 4.841479 2.741017 2.737981 2.161617 39 H 8.219778 6.866638 5.076042 4.654665 3.404962 40 H 6.946886 6.154676 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031199 2.675347 2.145878 42 H 2.759203 4.155282 6.490847 6.216827 7.364717 43 H 3.071440 4.103666 6.084775 6.131384 7.412052 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624970 12.745121 11.370423 33 H 11.060634 12.184811 12.180459 11.044705 9.796920 34 H 7.015371 8.278902 8.687575 7.934770 6.606660 35 H 8.041374 8.861674 8.658218 7.583847 6.612835 36 H 6.244965 7.312045 7.310655 6.236721 4.949905 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609149 9.727345 9.769062 8.696805 7.431318 43 H 8.483084 9.704549 9.980963 9.093730 7.780751 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469365 4.163579 0.000000 34 H 10.076779 5.522948 6.069667 0.000000 35 H 9.764850 8.052905 7.048857 4.189955 0.000000 36 H 8.628118 6.888607 4.887022 3.979841 5.095589 37 H 6.626176 9.743992 9.777928 5.031119 7.448075 38 H 4.584320 11.783609 11.265955 6.951158 8.482864 39 H 2.673876 14.058049 13.157509 9.082850 9.814685 40 H 2.675495 13.214901 11.231976 8.519300 7.681459 41 H 4.599063 10.739690 8.923908 6.167878 5.861646 42 H 11.075932 5.193387 2.573587 4.777060 6.232673 43 H 11.342298 4.808164 3.534784 4.762609 7.302993 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585490 2.283913 0.000000 39 H 8.303447 4.712077 2.456258 0.000000 40 H 6.566174 6.320937 4.954723 4.299458 0.000000 41 H 4.166702 4.772104 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825638 10.684804 8.972514 43 H 3.210392 6.966721 8.492528 10.558827 9.547248 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241858 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2901064593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2560112923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2873 556. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000000276 0.000000158 2 9 -0.000000153 -0.000001720 0.000000093 3 9 -0.000001222 0.000000742 -0.000000125 4 8 0.000000995 0.000000382 0.000000087 5 1 0.000001075 0.000000546 0.000000046 6 7 0.000000070 0.000001378 -0.000000013 7 7 0.000000700 0.000001090 0.000000018 8 7 0.000000212 0.000001287 -0.000000007 9 7 0.000000046 0.000000098 -0.000000017 10 7 -0.000000904 -0.000001102 -0.000000037 11 6 0.000000637 0.000001103 -0.000000021 12 6 -0.000000189 0.000001590 -0.000000086 13 6 0.000000230 0.000001375 0.000000037 14 6 0.000000346 0.000000517 0.000000015 15 6 -0.000000010 0.000000220 0.000000171 16 6 0.000000017 -0.000000719 -0.000000034 17 6 -0.000000790 -0.000001150 -0.000000114 18 6 -0.000001044 -0.000000746 -0.000000020 19 6 -0.000001362 -0.000000732 -0.000000016 20 6 -0.000001014 0.000000490 -0.000000206 21 6 0.000000042 0.000000524 -0.000000128 22 6 0.000000294 0.000000091 -0.000000035 23 6 0.000001088 -0.000000607 0.000000101 24 6 0.000000418 -0.000000483 0.000000000 25 6 0.000000228 -0.000000552 0.000000013 26 6 0.000000501 -0.000000825 0.000000167 27 6 0.000000357 -0.000001033 -0.000000020 28 6 -0.000000382 -0.000000778 0.000000030 29 6 -0.000000777 -0.000000553 -0.000000094 30 6 -0.000000414 -0.000000266 0.000000067 31 6 -0.000000574 -0.000000991 -0.000000060 32 1 0.000000955 0.000000892 0.000000067 33 1 -0.000000660 0.000001800 -0.000000074 34 1 0.000000514 -0.000000820 0.000000045 35 1 -0.000001537 -0.000001440 -0.000000020 36 1 -0.000000406 0.000000759 -0.000000034 37 1 0.000001574 -0.000000761 0.000000066 38 1 0.000001152 -0.000000779 0.000000104 39 1 0.000000682 -0.000001103 0.000000028 40 1 -0.000001327 -0.000000510 -0.000000086 41 1 -0.000000855 -0.000000238 -0.000000026 42 1 -0.000000315 0.000001544 -0.000000051 43 1 0.000000549 0.000001757 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000069 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= -4.55D-13 DEPred=-2.96D-11 R= 1.54D-02 Trust test= 1.54D-02 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00337 0.00470 0.00676 0.01075 0.01340 Eigenvalues --- 0.01380 0.01578 0.01595 0.01768 0.01832 Eigenvalues --- 0.01908 0.01964 0.02056 0.02082 0.02106 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02381 0.02405 Eigenvalues --- 0.02489 0.02536 0.02638 0.02685 0.03185 Eigenvalues --- 0.03648 0.04508 0.04872 0.05503 0.05632 Eigenvalues --- 0.05890 0.06270 0.06796 0.06984 0.07447 Eigenvalues --- 0.08238 0.08703 0.09301 0.10626 0.12315 Eigenvalues --- 0.13187 0.15361 0.15852 0.15872 0.15999 Eigenvalues --- 0.16008 0.16018 0.16050 0.16088 0.16248 Eigenvalues --- 0.16833 0.17607 0.19523 0.21116 0.21251 Eigenvalues --- 0.22017 0.22623 0.22922 0.23631 0.23896 Eigenvalues --- 0.24076 0.24719 0.24824 0.24982 0.25025 Eigenvalues --- 0.25712 0.25762 0.25981 0.27258 0.28052 Eigenvalues --- 0.29566 0.30218 0.31084 0.31903 0.33175 Eigenvalues --- 0.33465 0.33895 0.34401 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35422 0.35457 Eigenvalues --- 0.35501 0.35621 0.35670 0.35865 0.36048 Eigenvalues --- 0.36095 0.36672 0.37747 0.40919 0.42509 Eigenvalues --- 0.42592 0.43990 0.44796 0.45899 0.46635 Eigenvalues --- 0.47513 0.47723 0.48414 0.49743 0.50515 Eigenvalues --- 0.51460 0.52017 0.52798 0.53064 0.54603 Eigenvalues --- 0.54998 0.56687 0.58325 0.59102 0.61471 Eigenvalues --- 0.64304 0.69009 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.49832045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36705263D-03 Quartic linear search produced a step of -0.51380. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 -0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06602 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R21 2.95752 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 0.00000 -0.00000 2.98896 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 0.00000 -0.00000 1.86613 A3 1.79359 -0.00000 -0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A26 2.03214 -0.00000 0.00000 -0.00000 0.00000 2.03214 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 -0.00000 -0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 -0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 -0.00000 -0.00000 -0.00000 2.07638 A36 2.07971 -0.00000 -0.00000 0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 -0.00000 -0.00000 -0.00000 2.02418 A38 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06753 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 -0.00000 0.00000 2.12331 A43 2.08717 -0.00000 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0.00000 2.10802 A62 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A64 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 -0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 -0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A74 2.07761 0.00000 -0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 D1 0.00873 0.00000 -0.00000 -0.00000 -0.00000 0.00873 D2 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D3 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0.00000 0.00000 0.00000 -0.03782 D40 -2.58597 0.00000 0.00000 0.00000 0.00000 -2.58597 D41 2.45196 0.00000 0.00001 0.00000 0.00001 2.45197 D42 -0.09619 0.00000 0.00000 0.00000 0.00001 -0.09619 D43 0.07609 -0.00000 -0.00000 -0.00000 -0.00000 0.07608 D44 2.66664 0.00000 -0.00000 -0.00000 -0.00000 2.66664 D45 -2.38878 -0.00000 -0.00000 -0.00000 -0.00000 -2.38878 D46 0.20177 0.00000 -0.00000 -0.00000 -0.00000 0.20177 D47 -2.91247 -0.00000 -0.00001 -0.00000 -0.00001 -2.91248 D48 0.24615 -0.00000 -0.00000 -0.00000 -0.00000 0.24615 D49 -0.29180 -0.00000 -0.00001 -0.00000 -0.00001 -0.29181 D50 2.86682 0.00000 -0.00000 -0.00000 -0.00000 2.86682 D51 2.25874 -0.00000 -0.00001 -0.00000 -0.00001 2.25874 D52 -0.86582 0.00000 -0.00000 -0.00000 -0.00000 -0.86582 D53 0.08921 0.00000 0.00001 0.00000 0.00001 0.08922 D54 3.10435 0.00000 0.00001 0.00000 0.00001 3.10436 D55 -2.48434 0.00000 0.00001 0.00000 0.00001 -2.48433 D56 0.53081 0.00000 0.00000 0.00000 0.00001 0.53081 D57 1.25484 0.00000 0.00001 0.00000 0.00001 1.25486 D58 -2.01320 0.00000 0.00001 0.00000 0.00001 -2.01319 D59 -0.21483 0.00000 0.00000 0.00000 0.00000 -0.21482 D60 -2.55934 0.00000 0.00000 -0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 -0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 0.00000 -0.00000 0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 -0.00000 0.00000 0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82827 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 -0.00000 0.00000 0.50362 D70 -2.44492 0.00000 0.00000 -0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 -0.00000 0.00000 -0.00000 2.66662 D73 2.75177 -0.00000 -0.00001 -0.00000 -0.00001 2.75176 D74 -0.25906 -0.00000 -0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08227 0.00000 0.00001 0.00000 0.00001 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D94 -0.00704 -0.00000 -0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000014 0.000004 NO Predicted change in Energy=-1.825428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678140 5.265797 7.283555 2 9 0 -1.111008 8.029992 3.892720 3 9 0 3.897590 9.709778 3.962316 4 8 0 3.114814 5.645538 4.846769 5 1 0 3.305230 5.419891 3.914592 6 7 0 5.271701 7.433083 0.934590 7 7 0 4.407540 6.016285 2.458086 8 7 0 4.979579 7.079154 3.073189 9 7 0 2.051269 7.512397 8.467070 10 7 0 -0.486729 9.388444 15.400612 11 6 0 4.606386 6.279127 1.178551 12 6 0 5.483538 7.910208 2.148508 13 6 0 4.950062 7.183759 4.521727 14 6 0 3.545538 6.938751 5.042113 15 6 0 2.435108 8.036281 4.933702 16 6 0 1.072687 7.564830 4.587305 17 6 0 0.123246 8.443632 4.216052 18 6 0 0.363697 9.863856 4.398300 19 6 0 1.651378 10.255468 4.347513 20 6 0 2.672404 9.404201 4.442835 21 6 0 3.087060 7.561468 6.294307 22 6 0 2.307735 6.889526 7.353864 23 6 0 1.028108 5.482513 8.855832 24 6 0 1.325776 6.727933 9.335110 25 6 0 0.937903 7.282068 10.646781 26 6 0 0.400856 6.469993 11.652989 27 6 0 0.030719 7.006951 12.875403 28 6 0 0.199863 8.375810 13.111756 29 6 0 0.742318 9.196078 12.116980 30 6 0 1.107098 8.648735 10.896927 31 6 0 -0.179889 8.936365 14.377819 32 1 0 4.258766 5.613525 0.402119 33 1 0 5.981525 8.834245 2.400732 34 1 0 0.846883 6.508617 4.651936 35 1 0 -0.458180 10.489139 4.741294 36 1 0 3.722770 8.338684 6.706018 37 1 0 0.461461 4.693829 9.328485 38 1 0 0.278796 5.404576 11.491288 39 1 0 -0.383032 6.371464 13.650063 40 1 0 0.873992 10.256031 12.302707 41 1 0 1.528077 9.277147 10.121282 42 1 0 5.324954 8.165707 4.797672 43 1 0 5.599269 6.415122 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854148 4.945038 4.232379 0.000000 5 H 3.744473 5.129938 4.330854 0.977819 0.000000 6 N 7.610530 7.060157 4.029721 4.811717 4.098824 7 N 5.594462 6.047113 4.020528 2.741241 1.921505 8 N 5.649331 6.218600 2.980173 2.945877 2.502910 9 N 2.566544 5.585031 5.341366 4.209854 5.164887 10 N 9.357857 11.604597 12.253983 11.762825 12.730162 11 C 6.846352 6.566646 4.474495 4.010243 3.149161 12 C 6.916840 6.822365 3.007255 4.245020 3.750434 13 C 4.691668 6.152100 2.793100 2.416591 2.487029 14 C 3.363036 4.918876 2.994744 1.376983 1.906826 15 C 3.710848 3.695758 2.425496 2.487008 2.939590 16 C 3.594703 2.338236 3.601595 2.814478 3.168210 17 C 4.682510 1.341278 3.989132 4.144467 4.399876 18 C 5.585213 2.406953 3.564017 5.056083 5.351207 19 C 5.789462 3.576361 2.343421 4.862340 5.128884 20 C 5.117093 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859105 3.272671 2.401442 3.208893 22 C 1.742937 4.996798 4.688716 2.912801 3.870842 23 C 1.715099 5.974776 7.074616 4.522555 5.441053 24 C 2.543793 6.103514 6.661271 4.951509 5.917029 25 C 3.990563 7.097518 7.702960 6.407598 7.375250 26 C 4.708874 8.058604 9.048193 7.373596 8.331920 27 C 6.083945 9.112560 10.084696 8.707701 9.671470 28 C 6.769447 9.318186 9.958157 9.179397 10.147344 29 C 6.299593 8.510760 8.758891 8.431550 9.386548 30 C 4.982652 7.373042 7.549932 7.046597 8.000639 31 C 8.200849 10.565310 11.211899 10.607805 11.575438 32 H 7.357629 6.845297 5.439185 4.589615 3.644748 33 H 7.422594 7.292248 2.747342 4.936495 4.594795 34 H 3.026716 2.593131 4.475469 2.434415 2.787915 35 H 6.189528 2.682102 4.492987 6.019791 6.367414 36 H 3.735866 5.601370 3.072191 3.328581 4.060265 37 H 2.447283 6.568880 8.109408 5.294508 6.158281 38 H 4.436489 8.158590 9.397650 7.228464 8.158790 39 H 6.782577 9.924031 11.104976 9.500519 10.454097 40 H 7.123270 8.923192 8.888343 9.048145 9.982967 41 H 4.915907 6.878601 6.613216 6.597485 7.520618 42 H 5.280941 6.500689 2.262596 3.352369 3.521167 43 H 4.705726 6.982297 3.837325 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192419 6.625576 6.152776 0.000000 10 N 15.692315 14.241991 13.681326 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423187 12 C 1.321408 2.200126 1.341515 7.201594 14.609844 13 C 3.610147 2.432270 1.452609 4.906806 12.359995 14 C 4.482828 2.875967 2.439846 3.780508 11.382384 15 C 4.939940 3.754936 3.294227 3.592559 10.950876 16 C 5.566993 4.248860 4.218084 4.001618 11.076324 17 C 6.188360 5.228541 5.172225 4.759792 11.240957 18 C 6.480313 5.909391 5.551293 4.993210 11.045366 19 C 5.720196 5.397873 4.773866 4.965391 11.291334 20 C 4.790557 4.292774 3.550329 4.489900 11.404089 21 C 5.789275 4.341411 3.766943 2.407524 9.951612 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255111 7.183477 2.306171 7.770789 24 C 9.307862 7.569489 7.258463 1.376669 6.866863 25 C 10.636318 8.983057 8.586944 2.458409 5.391224 26 C 11.812568 10.040200 9.744165 3.736382 4.832167 27 C 13.047318 11.342772 10.980885 4.875603 3.509407 28 C 13.224812 11.694981 11.193740 5.074080 2.595322 29 C 12.193003 10.809217 10.209109 4.227290 3.511381 30 C 10.865997 9.435929 8.869643 2.843752 4.834318 31 C 14.584241 13.101580 12.564394 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148646 3.228254 2.129892 7.348105 14.530737 34 H 5.852548 4.211134 4.460621 4.124727 11.207406 35 H 7.527417 6.992474 6.631726 5.388853 10.716035 36 H 6.043896 4.889516 4.045173 2.564756 9.716884 37 H 10.054820 8.032609 8.076626 3.348709 7.733641 38 H 11.852755 9.950851 9.786008 4.090289 5.633831 39 H 13.956586 12.179329 11.879759 5.838746 3.489605 40 H 12.511713 11.286185 10.589258 4.860619 3.493034 41 H 10.090124 8.811873 8.149825 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960676 12.152904 43 H 4.154913 2.790446 2.084614 5.115212 12.454119 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680085 4.131117 2.687286 1.565049 0.000000 16 C 5.075398 5.051992 3.896608 2.591104 1.482717 17 C 5.831813 5.769923 4.997886 3.828724 2.454722 18 C 6.420084 5.923772 5.313464 4.369765 2.813793 19 C 5.880959 5.002131 4.510772 3.882129 2.425416 20 C 4.915479 3.924083 3.181873 2.683271 1.472571 21 C 5.488508 4.801290 2.599131 1.471723 1.581687 22 C 6.617468 6.182496 3.884516 2.622742 2.681130 23 C 8.507604 8.410277 6.087728 4.796096 4.887176 24 C 8.803027 8.386418 6.042507 4.837521 4.723853 25 C 10.203482 9.658054 7.322798 6.191117 5.953968 26 C 11.288790 10.873962 8.488795 7.335697 7.193070 27 C 12.581050 12.067121 9.696139 8.585980 8.361294 28 C 12.892436 12.178950 9.888073 8.853125 8.484820 29 C 11.961976 11.113194 8.913048 7.937715 7.470620 30 C 10.597495 9.809867 7.586680 6.568781 6.139932 31 C 14.289508 13.516044 11.248581 10.248155 9.840717 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878652 4.062490 4.430548 34 H 5.123567 5.452539 4.160391 2.760434 2.221623 35 H 7.487801 6.976922 6.342147 5.359618 3.797980 36 H 5.964515 4.904569 2.758845 2.181697 2.211475 37 H 9.279817 9.333726 7.032227 5.737961 5.863565 38 H 11.218084 10.984310 8.576771 7.390342 7.387657 39 H 13.432849 13.002697 10.603218 9.479044 9.310664 40 H 12.389245 11.395550 9.305743 8.417703 7.852809 41 H 9.921520 9.004406 6.888198 5.944426 5.410494 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901873 3.177171 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725794 4.038878 3.620611 2.644911 22 C 3.104067 4.127118 4.621827 4.560540 3.864022 23 C 4.749564 5.578042 6.285475 6.595037 6.128450 24 C 4.827639 5.531225 5.927200 6.117650 5.736739 25 C 6.067567 6.585375 6.785194 7.002209 6.782396 26 C 7.181498 7.699373 8.009382 8.322476 8.108997 27 C 8.371947 8.778210 8.951763 9.268459 9.156065 28 C 8.607309 8.896292 8.841122 9.080307 9.073105 29 C 7.711428 7.960784 7.756759 7.893879 7.915874 30 C 6.402137 6.756043 6.652918 6.765549 6.684027 31 C 9.965150 10.178220 10.037257 10.281080 10.346900 32 H 5.610211 6.297469 7.014723 6.626630 5.763086 33 H 5.521704 6.145519 6.050650 4.955805 3.930053 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378072 4.351446 3.677944 2.713041 37 H 5.576292 6.349203 7.144611 7.560279 7.137609 38 H 7.277495 7.886007 8.378715 8.743492 8.450269 39 H 9.256177 9.672164 9.917133 10.284053 10.163967 40 H 8.173706 8.321201 7.930564 7.993087 8.107865 41 H 5.810707 6.126992 5.869628 5.857366 5.793996 42 H 4.299660 5.241496 5.259019 4.250283 2.948864 43 H 4.684333 5.885547 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400122 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050944 9.467981 10.897948 33 H 5.015757 6.466234 8.799930 8.613835 9.790031 34 H 2.970567 3.095093 4.331106 4.712702 6.045219 35 H 4.853023 5.237655 6.648668 6.199380 6.863609 36 H 1.085218 2.126520 4.476675 3.905410 4.939791 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216829 7.364721 43 H 3.071437 4.103665 6.084772 6.131385 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624969 12.745119 11.370422 33 H 11.060643 12.184820 12.180468 11.044713 9.796927 34 H 7.015353 8.278881 8.687554 7.934751 6.606643 35 H 8.041331 8.861625 8.658165 7.583796 6.612791 36 H 6.244970 7.312050 7.310659 6.236725 4.949908 37 H 2.926047 4.256372 5.285694 5.303286 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609155 9.727353 9.769068 8.696809 7.431321 43 H 8.483092 9.704558 9.980971 9.093734 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469375 4.163579 0.000000 34 H 10.076756 5.522960 6.069681 0.000000 35 H 9.764792 8.052926 7.048879 4.189956 0.000000 36 H 8.628123 6.888608 4.887027 3.979840 5.095580 37 H 6.626177 9.743992 9.777930 5.031115 7.448066 38 H 4.584320 11.783610 11.265964 6.951141 8.482826 39 H 2.673876 14.058050 13.157519 9.082829 9.814635 40 H 2.675495 13.214898 11.231984 8.519281 7.681405 41 H 4.599063 10.739689 8.923915 6.167863 5.861605 42 H 11.075939 5.193387 2.573587 4.777060 6.232668 43 H 11.342307 4.808166 3.534779 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585496 2.283910 0.000000 39 H 8.303453 4.712076 2.456257 0.000000 40 H 6.566177 6.320940 4.954723 4.299458 0.000000 41 H 4.166704 4.772107 4.293532 4.954555 2.478841 42 H 2.497739 7.499051 8.825647 10.684813 8.972517 43 H 3.210387 6.966717 8.492537 10.558838 9.547251 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903936462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562984762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000016 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2700 2497. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001150 -0.000000245 0.000000049 2 9 -0.000000232 -0.000001783 -0.000000001 3 9 -0.000001083 0.000000828 -0.000000028 4 8 0.000000979 0.000000413 0.000000073 5 1 0.000001101 0.000000503 0.000000049 6 7 -0.000000009 0.000001433 -0.000000015 7 7 0.000000818 0.000000993 0.000000023 8 7 0.000000215 0.000001332 -0.000000005 9 7 0.000000113 -0.000000044 0.000000081 10 7 -0.000000817 -0.000001139 -0.000000079 11 6 0.000000644 0.000001080 0.000000005 12 6 -0.000000217 0.000001585 -0.000000051 13 6 0.000000197 0.000001364 -0.000000014 14 6 0.000000369 0.000000627 0.000000010 15 6 -0.000000285 0.000000104 0.000000027 16 6 0.000000006 -0.000000655 0.000000042 17 6 -0.000000493 -0.000001067 -0.000000051 18 6 -0.000001197 -0.000001031 -0.000000060 19 6 -0.000001387 -0.000000390 -0.000000086 20 6 -0.000001002 0.000000217 -0.000000078 21 6 0.000000012 0.000000461 -0.000000041 22 6 0.000000347 0.000000086 0.000000022 23 6 0.000001075 -0.000000503 0.000000081 24 6 0.000000470 -0.000000354 0.000000022 25 6 0.000000184 -0.000000531 0.000000013 26 6 0.000000636 -0.000000765 0.000000015 27 6 0.000000356 -0.000001096 -0.000000007 28 6 -0.000000322 -0.000000855 -0.000000089 29 6 -0.000000718 -0.000000492 -0.000000175 30 6 -0.000000517 -0.000000439 -0.000000051 31 6 -0.000000721 -0.000000848 0.000000268 32 1 0.000000966 0.000000880 0.000000047 33 1 -0.000000692 0.000001832 -0.000000074 34 1 0.000000531 -0.000000753 0.000000054 35 1 -0.000001513 -0.000001413 -0.000000093 36 1 -0.000000401 0.000000814 -0.000000042 37 1 0.000001516 -0.000000790 0.000000084 38 1 0.000001166 -0.000000812 0.000000099 39 1 0.000000688 -0.000001116 0.000000096 40 1 -0.000001332 -0.000000471 -0.000000052 41 1 -0.000000866 -0.000000229 -0.000000033 42 1 -0.000000307 0.000001560 -0.000000040 43 1 0.000000571 0.000001708 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 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 0.000000267 RMS 0.000000041 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 147 204 DE= -1.82D-12 DEPred=-1.83D-11 R= 9.96D-02 Trust test= 9.96D-02 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00338 0.00474 0.00677 0.01076 0.01341 Eigenvalues --- 0.01376 0.01577 0.01595 0.01767 0.01832 Eigenvalues --- 0.01908 0.01964 0.02056 0.02082 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02399 Eigenvalues --- 0.02489 0.02536 0.02637 0.02683 0.03178 Eigenvalues --- 0.03643 0.04529 0.04870 0.05501 0.05632 Eigenvalues --- 0.05890 0.06269 0.06801 0.06984 0.07448 Eigenvalues --- 0.08238 0.08687 0.09299 0.10612 0.12302 Eigenvalues --- 0.13191 0.15360 0.15852 0.15873 0.15999 Eigenvalues --- 0.16008 0.16019 0.16050 0.16086 0.16248 Eigenvalues --- 0.16819 0.17605 0.19521 0.21088 0.21248 Eigenvalues --- 0.22017 0.22625 0.22922 0.23628 0.23895 Eigenvalues --- 0.24074 0.24718 0.24824 0.24975 0.25024 Eigenvalues --- 0.25692 0.25762 0.25981 0.27259 0.28048 Eigenvalues --- 0.29567 0.30216 0.31083 0.31917 0.33176 Eigenvalues --- 0.33443 0.33893 0.34395 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35420 0.35459 Eigenvalues --- 0.35497 0.35621 0.35670 0.35867 0.36046 Eigenvalues --- 0.36089 0.36675 0.37725 0.40982 0.42527 Eigenvalues --- 0.42601 0.44048 0.44757 0.45901 0.46635 Eigenvalues --- 0.47466 0.47729 0.48410 0.49687 0.50512 Eigenvalues --- 0.51390 0.51978 0.52804 0.53012 0.54603 Eigenvalues --- 0.54920 0.56692 0.58321 0.59085 0.61466 Eigenvalues --- 0.64308 0.69000 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.95548500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37612337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 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D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000015 0.000004 NO Predicted change in Energy=-8.404009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678115 5.265806 7.283548 2 9 0 -1.111000 8.029984 3.892678 3 9 0 3.897596 9.709781 3.962334 4 8 0 3.114812 5.645540 4.846773 5 1 0 3.305232 5.419890 3.914597 6 7 0 5.271701 7.433086 0.934599 7 7 0 4.407548 6.016282 2.458094 8 7 0 4.979582 7.079154 3.073198 9 7 0 2.051263 7.512399 8.467072 10 7 0 -0.486701 9.388435 15.400629 11 6 0 4.606393 6.279127 1.178559 12 6 0 5.483536 7.910212 2.148517 13 6 0 4.950061 7.183759 4.521735 14 6 0 3.545535 6.938753 5.042117 15 6 0 2.435104 8.036282 4.933698 16 6 0 1.072687 7.564828 4.587290 17 6 0 0.123250 8.443628 4.216022 18 6 0 0.363696 9.863852 4.398267 19 6 0 1.651377 10.255467 4.347495 20 6 0 2.672403 9.404202 4.442832 21 6 0 3.087049 7.561471 6.294307 22 6 0 2.307723 6.889530 7.353863 23 6 0 1.028087 5.482521 8.855828 24 6 0 1.325767 6.727937 9.335110 25 6 0 0.937901 7.282069 10.646785 26 6 0 0.400863 6.469991 11.652995 27 6 0 0.030733 7.006946 12.875413 28 6 0 0.199876 8.375805 13.111766 29 6 0 0.742323 9.196076 12.116988 30 6 0 1.107096 8.648736 10.896932 31 6 0 -0.179868 8.936358 14.377833 32 1 0 4.258776 5.613524 0.402127 33 1 0 5.981518 8.834252 2.400742 34 1 0 0.846883 6.508615 4.651922 35 1 0 -0.458186 10.489135 4.741248 36 1 0 3.722757 8.338689 6.706019 37 1 0 0.461434 4.693840 9.328479 38 1 0 0.278805 5.404574 11.491292 39 1 0 -0.383011 6.371457 13.650074 40 1 0 0.873997 10.256029 12.302716 41 1 0 1.528068 9.277149 10.121285 42 1 0 5.324953 8.165706 4.797682 43 1 0 5.599265 6.415120 4.949542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188241 0.000000 3 F 5.975406 5.283238 0.000000 4 O 2.854149 4.945034 4.232381 0.000000 5 H 3.744474 5.129930 4.330859 0.977819 0.000000 6 N 7.610527 7.060127 4.029725 4.811715 4.098823 7 N 5.594464 6.047099 4.020538 2.741242 1.921506 8 N 5.649333 6.218586 2.980177 2.945876 2.502909 9 N 2.566544 5.585060 5.341358 4.209853 5.164887 10 N 9.357857 11.604658 12.253976 11.762824 12.730162 11 C 6.846352 6.566622 4.474504 4.010242 3.149161 12 C 6.916839 6.822342 3.007256 4.245018 3.750433 13 C 4.691672 6.152095 2.793099 2.416590 2.487028 14 C 3.363038 4.918874 2.994742 1.376983 1.906827 15 C 3.710844 3.695757 2.425496 2.487007 2.939591 16 C 3.594698 2.338236 3.601597 2.814475 3.168206 17 C 4.682507 1.341278 3.989134 4.144464 4.399870 18 C 5.585210 2.406953 3.564018 5.056081 5.351203 19 C 5.789460 3.576362 2.343421 4.862340 5.128883 20 C 5.117089 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859110 3.272663 2.401441 3.208893 22 C 1.742937 4.996810 4.688709 2.912800 3.870842 23 C 1.715099 5.974791 7.074609 4.522556 5.441054 24 C 2.543793 6.103543 6.661263 4.951509 5.917029 25 C 3.990563 7.097558 7.702952 6.407597 7.375250 26 C 4.708874 8.058649 9.048185 7.373594 8.331919 27 C 6.083945 9.112612 10.084688 8.707699 9.671469 28 C 6.769447 9.318239 9.958149 9.179396 10.147344 29 C 6.299593 8.510809 8.758883 8.431551 9.386549 30 C 4.982651 7.373085 7.549924 7.046597 8.000640 31 C 8.200849 10.565368 11.211892 10.607804 11.575438 32 H 7.357628 6.845271 5.439196 4.589615 3.644748 33 H 7.422593 7.292224 2.747335 4.936493 4.594793 34 H 3.026711 2.593130 4.475471 2.434413 2.787911 35 H 6.189527 2.682101 4.492987 6.019790 6.367410 36 H 3.735868 5.601374 3.072177 3.328581 4.060265 37 H 2.447284 6.568892 8.109401 5.294509 6.158283 38 H 4.436489 8.158632 9.397642 7.228460 8.158787 39 H 6.782577 9.924085 11.104968 9.500517 10.454096 40 H 7.123270 8.923241 8.888336 9.048146 9.982970 41 H 4.915907 6.878638 6.613207 6.597486 7.520620 42 H 5.280945 6.500689 2.262593 3.352368 3.521166 43 H 4.705734 6.982292 3.837323 2.602945 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625576 6.152774 0.000000 10 N 15.692311 14.241991 13.681322 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821258 15.423187 12 C 1.321408 2.200126 1.341515 7.201589 14.609837 13 C 3.610147 2.432270 1.452609 4.906803 12.359988 14 C 4.482825 2.875968 2.439845 3.780508 11.382383 15 C 4.939931 3.754937 3.294225 3.592564 10.950886 16 C 5.566976 4.248855 4.218077 4.001634 11.076351 17 C 6.188335 5.228531 5.172214 4.759816 11.241002 18 C 6.480289 5.909383 5.551284 4.993234 11.045414 19 C 5.720179 5.397871 4.773860 4.965406 11.291364 20 C 4.790549 4.292775 3.550327 4.489904 11.404100 21 C 5.789271 4.341412 3.766942 2.407523 9.951612 22 C 7.091374 5.398183 5.049642 1.301142 8.877149 23 C 9.195588 7.255113 7.183478 2.306171 7.770789 24 C 9.307859 7.569490 7.258462 1.376669 6.866863 25 C 10.636314 8.983058 8.586942 2.458409 5.391225 26 C 11.812563 10.040198 9.744160 3.736381 4.832168 27 C 13.047313 11.342771 10.980880 4.875602 3.509408 28 C 13.224808 11.694981 11.193737 5.074080 2.595322 29 C 12.193000 10.809219 10.209107 4.227290 3.511381 30 C 10.865994 9.435930 8.869642 2.843753 4.834318 31 C 14.584238 13.101580 12.564390 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177904 33 H 2.148646 3.228254 2.129892 7.348099 14.530727 34 H 5.852534 4.211129 4.460614 4.124741 11.207431 35 H 7.527392 6.992466 6.631718 5.388883 10.716098 36 H 6.043893 4.889517 4.045173 2.564752 9.716879 37 H 10.054818 8.032612 8.076628 3.348709 7.733640 38 H 11.852749 9.950848 9.786002 4.090287 5.633832 39 H 13.956580 12.179328 11.879753 5.838745 3.489606 40 H 12.511710 11.286187 10.589257 4.860620 3.493034 41 H 10.090122 8.811876 8.149826 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960673 12.152896 43 H 4.154915 2.790443 2.084614 5.115208 12.454108 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615591 1.517734 0.000000 15 C 4.680081 4.131109 2.687288 1.565050 0.000000 16 C 5.075387 5.051979 3.896606 2.591103 1.482716 17 C 5.831794 5.769903 4.997883 3.828723 2.454722 18 C 6.420067 5.923753 5.313463 4.369766 2.813793 19 C 5.880949 5.002116 4.510772 3.882130 2.425417 20 C 4.915475 3.924075 3.181874 2.683271 1.472571 21 C 5.488506 4.801286 2.599133 1.471723 1.581687 22 C 6.617466 6.182492 3.884517 2.622742 2.681131 23 C 8.507603 8.410275 6.087729 4.796097 4.887176 24 C 8.803026 8.386414 6.042505 4.837521 4.723857 25 C 10.203481 9.658049 7.322795 6.191117 5.953974 26 C 11.288788 10.873955 8.488789 7.335694 7.193077 27 C 12.581049 12.067114 9.696132 8.585978 8.361302 28 C 12.892436 12.178944 9.888067 8.853124 8.484829 29 C 11.961976 11.113189 8.913044 7.937715 7.470629 30 C 10.597495 9.809863 7.586677 6.568781 6.139940 31 C 14.289507 13.516039 11.248575 10.248154 9.840727 32 H 1.080144 3.134436 4.462587 4.877956 5.452584 33 H 3.148550 1.079562 2.878653 4.062486 4.430538 34 H 5.123556 5.452527 4.160389 2.760433 2.221623 35 H 7.487783 6.976902 6.342147 5.359620 3.797981 36 H 5.964514 4.904565 2.758847 2.181697 2.211475 37 H 9.279817 9.333724 7.032229 5.737962 5.863564 38 H 11.218081 10.984303 8.576763 7.390338 7.387663 39 H 13.432847 13.002690 10.603210 9.479041 9.310672 40 H 12.389246 11.395546 9.305740 8.417704 7.852818 41 H 9.921521 9.004403 6.888198 5.944428 5.410501 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901872 3.177174 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640374 3.725799 4.038883 3.620615 2.644910 22 C 3.104073 4.127129 4.621838 4.560546 3.864022 23 C 4.749569 5.578053 6.285485 6.595042 6.128449 24 C 4.827653 5.531248 5.927222 6.117663 5.736742 25 C 6.067586 6.585406 6.785225 7.002228 6.782401 26 C 7.181518 7.699407 8.009416 8.322497 8.109003 27 C 8.371970 8.778249 8.951803 9.268482 9.156073 28 C 8.607333 8.896333 8.841164 9.080333 9.073114 29 C 7.711451 7.960823 7.756800 7.893904 7.915882 30 C 6.402158 6.756077 6.652953 6.765571 6.684034 31 C 9.965176 10.178264 10.037303 10.281109 10.346911 32 H 5.610200 6.297449 7.014705 6.626621 5.763083 33 H 5.521689 6.145497 6.050629 4.955786 3.930041 34 H 1.082012 2.111380 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480049 4.378075 4.351451 3.677946 2.713038 37 H 5.576296 6.349212 7.144618 7.560282 7.137607 38 H 7.277513 7.886038 8.378745 8.743510 8.450274 39 H 9.256201 9.672204 9.917173 10.284077 10.163975 40 H 8.173729 8.321240 7.930606 7.993114 8.107875 41 H 5.810725 6.127022 5.869660 5.857386 5.794003 42 H 4.299661 5.241497 5.259022 4.250287 2.948867 43 H 4.684331 5.885545 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092820 4.721722 3.031938 2.508899 1.400121 27 C 7.277329 5.973774 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050944 9.467981 10.897948 33 H 5.015752 6.466229 8.799927 8.613829 9.790024 34 H 2.970569 3.095099 4.331112 4.712715 6.045237 35 H 4.853030 5.237668 6.648681 6.199409 6.863650 36 H 1.085218 2.126520 4.476675 3.905407 4.939788 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288648 4.841479 2.741017 2.737981 2.161617 39 H 8.219778 6.866638 5.076042 4.654665 3.404962 40 H 6.946886 6.154676 5.889920 4.632301 3.404502 41 H 4.474342 3.737273 4.031199 2.675347 2.145878 42 H 2.759203 4.155282 6.490847 6.216826 7.364716 43 H 3.071440 4.103666 6.084775 6.131383 7.412051 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243899 13.624970 12.745121 11.370424 33 H 11.060634 12.184811 12.180460 11.044706 9.796920 34 H 7.015372 8.278903 8.687577 7.934772 6.606662 35 H 8.041376 8.861677 8.658221 7.583849 6.612837 36 H 6.244965 7.312045 7.310654 6.236721 4.949905 37 H 2.926048 4.256373 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609148 9.727345 9.769061 8.696805 7.431318 43 H 8.483082 9.704548 9.980962 9.093728 7.780750 31 32 33 34 35 31 C 0.000000 32 H 15.035397 0.000000 33 H 13.469366 4.163579 0.000000 34 H 10.076781 5.522949 6.069668 0.000000 35 H 9.764853 8.052906 7.048858 4.189955 0.000000 36 H 8.628118 6.888607 4.887023 3.979841 5.095589 37 H 6.626176 9.743992 9.777928 5.031120 7.448076 38 H 4.584321 11.783609 11.265955 6.951159 8.482866 39 H 2.673877 14.058050 13.157509 9.082852 9.814688 40 H 2.675496 13.214901 11.231977 8.519302 7.681461 41 H 4.599064 10.739691 8.923909 6.167879 5.861648 42 H 11.075932 5.193387 2.573587 4.777060 6.232673 43 H 11.342297 4.808165 3.534784 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585490 2.283914 0.000000 39 H 8.303447 4.712078 2.456257 0.000000 40 H 6.566174 6.320937 4.954723 4.299459 0.000000 41 H 4.166702 4.772104 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825638 10.684804 8.972514 43 H 3.210392 6.966721 8.492526 10.558825 9.547246 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241857 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2900007697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2559056047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000018 0.000012 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001307 -0.000000292 0.000000147 2 9 -0.000000217 -0.000001718 0.000000113 3 9 -0.000001140 0.000000761 -0.000000226 4 8 0.000001014 0.000000405 0.000000048 5 1 0.000001068 0.000000537 0.000000073 6 7 0.000000106 0.000001371 0.000000020 7 7 0.000000627 0.000001093 0.000000007 8 7 0.000000253 0.000001322 0.000000010 9 7 -0.000000036 0.000000074 -0.000000070 10 7 -0.000000935 -0.000001071 0.000000009 11 6 0.000000607 0.000001099 -0.000000012 12 6 -0.000000168 0.000001572 -0.000000097 13 6 0.000000225 0.000001374 -0.000000012 14 6 0.000000267 0.000000543 -0.000000031 15 6 -0.000000120 0.000000097 0.000000046 16 6 0.000000010 -0.000000658 -0.000000068 17 6 -0.000000574 -0.000001256 -0.000000016 18 6 -0.000001167 -0.000000812 0.000000040 19 6 -0.000001415 -0.000000452 -0.000000047 20 6 -0.000000969 0.000000285 -0.000000102 21 6 -0.000000004 0.000000503 -0.000000086 22 6 0.000000323 0.000000086 0.000000025 23 6 0.000001128 -0.000000582 0.000000091 24 6 0.000000436 -0.000000406 0.000000029 25 6 0.000000221 -0.000000535 0.000000014 26 6 0.000000546 -0.000000781 0.000000131 27 6 0.000000325 -0.000000848 0.000000033 28 6 -0.000000397 -0.000000761 0.000000070 29 6 -0.000000824 -0.000000628 0.000000043 30 6 -0.000000439 -0.000000335 0.000000070 31 6 -0.000000503 -0.000001108 -0.000000306 32 1 0.000000946 0.000000896 0.000000065 33 1 -0.000000652 0.000001793 -0.000000067 34 1 0.000000535 -0.000000724 0.000000037 35 1 -0.000001508 -0.000001451 -0.000000011 36 1 -0.000000370 0.000000783 -0.000000013 37 1 0.000001556 -0.000000795 0.000000097 38 1 0.000001148 -0.000000812 0.000000088 39 1 0.000000669 -0.000001091 0.000000007 40 1 -0.000001319 -0.000000539 -0.000000089 41 1 -0.000000819 -0.000000241 -0.000000026 42 1 -0.000000310 0.000001566 -0.000000044 43 1 0.000000568 0.000001735 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 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 0.000000371 RMS 0.000000102 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.05D-11 DEPred=-8.40D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00338 0.00474 0.00677 0.01076 0.01341 Eigenvalues --- 0.01376 0.01577 0.01595 0.01767 0.01832 Eigenvalues --- 0.01908 0.01964 0.02056 0.02082 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02399 Eigenvalues --- 0.02489 0.02536 0.02637 0.02683 0.03178 Eigenvalues --- 0.03643 0.04529 0.04870 0.05501 0.05632 Eigenvalues --- 0.05890 0.06269 0.06801 0.06984 0.07448 Eigenvalues --- 0.08238 0.08687 0.09299 0.10612 0.12302 Eigenvalues --- 0.13191 0.15360 0.15852 0.15873 0.15999 Eigenvalues --- 0.16008 0.16019 0.16050 0.16086 0.16248 Eigenvalues --- 0.16819 0.17605 0.19521 0.21088 0.21248 Eigenvalues --- 0.22017 0.22625 0.22922 0.23628 0.23895 Eigenvalues --- 0.24074 0.24718 0.24824 0.24975 0.25024 Eigenvalues --- 0.25692 0.25762 0.25981 0.27259 0.28048 Eigenvalues --- 0.29567 0.30216 0.31083 0.31917 0.33176 Eigenvalues --- 0.33443 0.33893 0.34395 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35397 0.35420 0.35459 Eigenvalues --- 0.35497 0.35621 0.35670 0.35867 0.36046 Eigenvalues --- 0.36089 0.36675 0.37725 0.40982 0.42527 Eigenvalues --- 0.42601 0.44048 0.44757 0.45901 0.46635 Eigenvalues --- 0.47466 0.47729 0.48410 0.49687 0.50512 Eigenvalues --- 0.51390 0.51978 0.52804 0.53012 0.54603 Eigenvalues --- 0.54920 0.56692 0.58321 0.59085 0.61466 Eigenvalues --- 0.64308 0.69000 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.30876403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37612386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 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-0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.228013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678183 5.265782 7.283565 2 9 0 -1.111023 8.030006 3.892798 3 9 0 3.897580 9.709770 3.962285 4 8 0 3.114819 5.645536 4.846763 5 1 0 3.305225 5.419893 3.914583 6 7 0 5.271702 7.433076 0.934574 7 7 0 4.407526 6.016289 2.458072 8 7 0 4.979575 7.079154 3.073174 9 7 0 2.051280 7.512394 8.467068 10 7 0 -0.486782 9.388461 15.400581 11 6 0 4.606375 6.279128 1.178536 12 6 0 5.483543 7.910201 2.148491 13 6 0 4.950065 7.183759 4.521712 14 6 0 3.545544 6.938748 5.042106 15 6 0 2.435116 8.036279 4.933709 16 6 0 1.072686 7.564833 4.587333 17 6 0 0.123240 8.443640 4.216106 18 6 0 0.363699 9.863863 4.398357 19 6 0 1.651380 10.255468 4.347543 20 6 0 2.672406 9.404200 4.442838 21 6 0 3.087078 7.561463 6.294307 22 6 0 2.307758 6.889519 7.353867 23 6 0 1.028143 5.482499 8.855839 24 6 0 1.325794 6.727927 9.335110 25 6 0 0.937907 7.282066 10.646775 26 6 0 0.400845 6.469996 11.652979 27 6 0 0.030694 7.006958 12.875387 28 6 0 0.199839 8.375818 13.111737 29 6 0 0.742309 9.196082 12.116966 30 6 0 1.107103 8.648734 10.896919 31 6 0 -0.179929 8.936378 14.377793 32 1 0 4.258748 5.613529 0.402106 33 1 0 5.981540 8.834234 2.400715 34 1 0 0.846881 6.508620 4.651963 35 1 0 -0.458168 10.489147 4.741374 36 1 0 3.722793 8.338676 6.706015 37 1 0 0.461506 4.693810 9.328495 38 1 0 0.278783 5.404579 11.491280 39 1 0 -0.383068 6.371475 13.650043 40 1 0 0.873983 10.256035 12.302690 41 1 0 1.528092 9.277142 10.121277 42 1 0 5.324956 8.165707 4.797654 43 1 0 5.599275 6.415123 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975422 5.283231 0.000000 4 O 2.854145 4.945046 4.232377 0.000000 5 H 3.744471 5.129952 4.330843 0.977819 0.000000 6 N 7.610534 7.060211 4.029712 4.811721 4.098827 7 N 5.594458 6.047137 4.020510 2.741239 1.921504 8 N 5.649328 6.218624 2.980164 2.945877 2.502911 9 N 2.566544 5.584982 5.341381 4.209855 5.164887 10 N 9.357857 11.604488 12.253999 11.762826 12.730161 11 C 6.846354 6.566690 4.474478 4.010245 3.149163 12 C 6.916842 6.822408 3.007254 4.245024 3.750437 13 C 4.691661 6.152109 2.793102 2.416591 2.487031 14 C 3.363033 4.918879 2.994747 1.376983 1.906826 15 C 3.710853 3.695759 2.425498 2.487008 2.939589 16 C 3.594709 2.338236 3.601592 2.814482 3.168215 17 C 4.682514 1.341278 3.989129 4.144473 4.399885 18 C 5.585217 2.406954 3.564017 5.056087 5.351213 19 C 5.789466 3.576359 2.343421 4.862340 5.128883 20 C 5.117100 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859097 3.272685 2.401443 3.208893 22 C 1.742937 4.996776 4.688729 2.912801 3.870842 23 C 1.715099 5.974747 7.074628 4.522554 5.441051 24 C 2.543793 6.103462 6.661286 4.951509 5.917028 25 C 3.990563 7.097445 7.702975 6.407599 7.375249 26 C 4.708875 8.058522 9.048208 7.373600 8.331922 27 C 6.083945 9.112467 10.084711 8.707704 9.671471 28 C 6.769447 9.318089 9.958172 9.179398 10.147343 29 C 6.299594 8.510670 8.758906 8.431550 9.386545 30 C 4.982652 7.372965 7.549948 7.046596 8.000636 31 C 8.200849 10.565206 11.211915 10.607806 11.575437 32 H 7.357630 6.845344 5.439164 4.589616 3.644749 33 H 7.422598 7.292293 2.747354 4.936500 4.594799 34 H 3.026721 2.593132 4.475464 2.434421 2.787923 35 H 6.189529 2.682103 4.492988 6.019793 6.367420 36 H 3.735863 5.601361 3.072215 3.328582 4.060265 37 H 2.447283 6.568854 8.109419 5.294505 6.158278 38 H 4.436490 8.158514 9.397666 7.228469 8.158794 39 H 6.782577 9.923934 11.104991 9.500523 10.454100 40 H 7.123271 8.923102 8.888358 9.048144 9.982963 41 H 4.915908 6.878534 6.613231 6.597482 7.520614 42 H 5.280935 6.500692 2.262604 3.352369 3.521168 43 H 4.705714 6.982305 3.837328 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625575 6.152780 0.000000 10 N 15.692323 14.241991 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423188 12 C 1.321408 2.200126 1.341515 7.201603 14.609856 13 C 3.610147 2.432271 1.452609 4.906810 12.360008 14 C 4.482834 2.875965 2.439847 3.780510 11.382387 15 C 4.939955 3.754935 3.294231 3.592549 10.950857 16 C 5.567022 4.248870 4.218097 4.001592 11.076276 17 C 6.188404 5.228558 5.172244 4.759751 11.240876 18 C 6.480356 5.909405 5.551309 4.993170 11.045282 19 C 5.720225 5.397877 4.773874 4.965366 11.291283 20 C 4.790572 4.292770 3.550331 4.489894 11.404071 21 C 5.789283 4.341410 3.766944 2.407525 9.951614 22 C 7.091384 5.398181 5.049643 1.301142 8.877149 23 C 9.195596 7.255107 7.183477 2.306171 7.770790 24 C 9.307869 7.569488 7.258466 1.376669 6.866863 25 C 10.636326 8.983056 8.586949 2.458409 5.391225 26 C 11.812577 10.040202 9.744173 3.736384 4.832167 27 C 13.047327 11.342774 10.980893 4.875604 3.509407 28 C 13.224820 11.694981 11.193747 5.074080 2.595322 29 C 12.193009 10.809215 10.209113 4.227289 3.511381 30 C 10.866003 9.435926 8.869645 2.843751 4.834318 31 C 14.584249 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177899 33 H 2.148646 3.228254 2.129892 7.348118 14.530755 34 H 5.852575 4.211145 4.460633 4.124702 11.207360 35 H 7.527463 6.992488 6.631741 5.388801 10.715924 36 H 6.043903 4.889515 4.045174 2.564762 9.716894 37 H 10.054823 8.032605 8.076624 3.348709 7.733642 38 H 11.852766 9.950856 9.786018 4.090292 5.633830 39 H 13.956596 12.179333 11.879769 5.838748 3.489605 40 H 12.511718 11.286181 10.589260 4.860617 3.493035 41 H 10.090129 8.811868 8.149825 2.474767 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152920 43 H 4.154910 2.790451 2.084614 5.115217 12.454140 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615601 1.517734 0.000000 15 C 4.680093 4.131131 2.687285 1.565048 0.000000 16 C 5.075420 5.052018 3.896612 2.591105 1.482718 17 C 5.831847 5.769960 4.997892 3.828726 2.454723 18 C 6.420115 5.923808 5.313466 4.369765 2.813793 19 C 5.880976 5.002157 4.510770 3.882126 2.425413 20 C 4.915483 3.924099 3.181871 2.683271 1.472572 21 C 5.488511 4.801297 2.599129 1.471724 1.581686 22 C 6.617471 6.182502 3.884516 2.622742 2.681127 23 C 8.507605 8.410282 6.087726 4.796095 4.887174 24 C 8.803030 8.386426 6.042510 4.837522 4.723845 25 C 10.203484 9.658063 7.322805 6.191119 5.953956 26 C 11.288794 10.873974 8.488806 7.335700 7.193058 27 C 12.581054 12.067133 9.696152 8.585984 8.361280 28 C 12.892438 12.178961 9.888083 8.853127 8.484804 29 C 11.961976 11.113203 8.913054 7.937715 7.470603 30 C 10.597495 9.809875 7.586684 6.568781 6.139918 31 C 14.289509 13.516056 11.248593 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877958 5.452594 33 H 3.148550 1.079562 2.878651 4.062497 4.430566 34 H 5.123588 5.452562 4.160396 2.760436 2.221624 35 H 7.487834 6.976957 6.342146 5.359615 3.797978 36 H 5.964518 4.904575 2.758842 2.181698 2.211476 37 H 9.279817 9.333728 7.032224 5.737959 5.863564 38 H 11.218091 10.984324 8.576785 7.390348 7.387648 39 H 13.432853 13.002711 10.603233 9.479049 9.310650 40 H 12.389243 11.395558 9.305748 8.417702 7.852791 41 H 9.921518 9.004412 6.888199 5.944424 5.410480 42 H 4.144099 2.666177 1.086697 2.175199 2.895935 43 H 3.901874 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725787 4.038869 3.620605 2.644913 22 C 3.104055 4.127100 4.621810 4.560529 3.864023 23 C 4.749552 5.578022 6.285458 6.595028 6.128451 24 C 4.827614 5.531185 5.927162 6.117628 5.736735 25 C 6.067533 6.585320 6.785139 7.002177 6.782387 26 C 7.181462 7.699313 8.009323 8.322441 8.108987 27 C 8.371906 8.778142 8.951694 9.268418 9.156052 28 C 8.607266 8.896219 8.841047 9.080262 9.073090 29 C 7.711387 7.960716 7.756687 7.893836 7.915859 30 C 6.402101 6.755983 6.652856 6.765512 6.684015 31 C 9.965104 10.178143 10.037176 10.281031 10.346884 32 H 5.610232 6.297504 7.014754 6.626646 5.763088 33 H 5.521732 6.145558 6.050690 4.955838 3.930076 34 H 1.082012 2.111381 3.399328 3.844315 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480045 4.378064 4.351436 3.677939 2.713047 37 H 5.576283 6.349186 7.144597 7.560272 7.137611 38 H 7.277462 7.885952 8.378662 8.743462 8.450262 39 H 9.256135 9.672093 9.917062 10.284011 10.163954 40 H 8.173664 8.321132 7.930490 7.993041 8.107849 41 H 5.810674 6.126939 5.869571 5.857331 5.793985 42 H 4.299660 5.241497 5.259015 4.250277 2.948860 43 H 4.684337 5.885552 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332223 9.050944 9.467981 10.897947 33 H 5.015766 6.466243 8.799937 8.613845 9.790044 34 H 2.970564 3.095081 4.331092 4.712676 6.045186 35 H 4.853009 5.237631 6.648644 6.199331 6.863538 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288656 4.841485 2.741014 2.737983 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031203 2.675347 2.145878 42 H 2.759199 4.155281 6.490845 6.216833 7.364729 43 H 3.071432 4.103662 6.084768 6.131389 7.412066 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745116 11.370420 33 H 11.060658 12.184837 12.180485 11.044728 9.796940 34 H 7.015316 8.278841 8.687512 7.934712 6.606609 35 H 8.041254 8.861534 8.658066 7.583701 6.612709 36 H 6.244979 7.312060 7.310668 6.236731 4.949914 37 H 2.926045 4.256371 5.285695 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609168 9.727367 9.769081 8.696818 7.431327 43 H 8.483108 9.704577 9.980988 9.093746 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469392 4.163579 0.000000 34 H 10.076712 5.522980 6.069705 0.000000 35 H 9.764685 8.052962 7.048919 4.189956 0.000000 36 H 8.628132 6.888610 4.887036 3.979838 5.095564 37 H 6.626178 9.743991 9.777935 5.031103 7.448047 38 H 4.584319 11.783614 11.265981 6.951107 8.482756 39 H 2.673876 14.058050 13.157537 9.082787 9.814542 40 H 2.675496 13.214893 11.231997 8.519242 7.681306 41 H 4.599063 10.739685 8.923925 6.167832 5.861531 42 H 11.075953 5.193386 2.573586 4.777061 6.232660 43 H 11.342326 4.808169 3.534770 4.762618 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585506 2.283904 0.000000 39 H 8.303463 4.712074 2.456256 0.000000 40 H 6.566183 6.320943 4.954723 4.299459 0.000000 41 H 4.166707 4.772110 4.293533 4.954555 2.478841 42 H 2.497736 7.499049 8.825662 10.684830 8.972524 43 H 3.210379 6.966711 8.492557 10.558860 9.547260 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177242 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910176700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569224923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000049 -0.000033 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2690. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1690 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2690. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001143 -0.000000207 0.000000038 2 9 -0.000000283 -0.000001829 -0.000000023 3 9 -0.000001082 0.000000819 -0.000000048 4 8 0.000000902 0.000000465 0.000000043 5 1 0.000001110 0.000000437 0.000000024 6 7 -0.000000027 0.000001464 -0.000000096 7 7 0.000000852 0.000001000 0.000000051 8 7 0.000000197 0.000001357 -0.000000035 9 7 0.000000025 -0.000000040 0.000000019 10 7 -0.000000833 -0.000001104 -0.000000069 11 6 0.000000582 0.000001066 0.000000091 12 6 -0.000000159 0.000001483 0.000000101 13 6 0.000000098 0.000001337 -0.000000069 14 6 0.000000405 0.000000935 -0.000000024 15 6 -0.000000380 -0.000000192 -0.000000181 16 6 -0.000000044 -0.000000556 0.000000023 17 6 -0.000000385 -0.000001012 0.000000029 18 6 -0.000001246 -0.000001243 -0.000000085 19 6 -0.000001423 -0.000000080 -0.000000108 20 6 -0.000000857 0.000000134 0.000000015 21 6 -0.000000031 0.000000363 0.000000196 22 6 0.000000462 0.000000048 0.000000033 23 6 0.000001140 -0.000000442 0.000000036 24 6 0.000000508 -0.000000312 0.000000044 25 6 0.000000163 -0.000000463 0.000000044 26 6 0.000000732 -0.000000721 -0.000000029 27 6 0.000000346 -0.000000709 0.000000094 28 6 -0.000000340 -0.000000879 -0.000000037 29 6 -0.000000819 -0.000000635 0.000000093 30 6 -0.000000600 -0.000000569 -0.000000127 31 6 -0.000000643 -0.000000998 0.000000042 32 1 0.000000950 0.000000875 -0.000000017 33 1 -0.000000684 0.000001876 -0.000000077 34 1 0.000000539 -0.000000800 0.000000041 35 1 -0.000001485 -0.000001392 -0.000000053 36 1 -0.000000362 0.000000863 -0.000000046 37 1 0.000001458 -0.000000850 0.000000143 38 1 0.000001183 -0.000000908 0.000000040 39 1 0.000000676 -0.000001113 0.000000076 40 1 -0.000001320 -0.000000486 -0.000000063 41 1 -0.000000792 -0.000000215 -0.000000089 42 1 -0.000000314 0.000001590 -0.000000040 43 1 0.000000640 0.000001645 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000045 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 147 206 DE= -1.55D-11 DEPred=-6.23D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00339 0.00354 0.00665 0.01073 0.01345 Eigenvalues --- 0.01377 0.01577 0.01587 0.01769 0.01832 Eigenvalues --- 0.01908 0.01962 0.02053 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02305 0.02382 0.02408 Eigenvalues --- 0.02485 0.02536 0.02637 0.02682 0.03148 Eigenvalues --- 0.03646 0.04387 0.04882 0.05517 0.05630 Eigenvalues --- 0.05890 0.06269 0.06778 0.06974 0.07436 Eigenvalues --- 0.08236 0.08734 0.09307 0.10611 0.12315 Eigenvalues --- 0.13183 0.15374 0.15852 0.15873 0.15999 Eigenvalues --- 0.16008 0.16019 0.16053 0.16090 0.16250 Eigenvalues --- 0.16837 0.17608 0.19520 0.21133 0.21290 Eigenvalues --- 0.22017 0.22620 0.22921 0.23631 0.23896 Eigenvalues --- 0.24058 0.24731 0.24823 0.24983 0.25027 Eigenvalues --- 0.25749 0.25785 0.25981 0.27257 0.28039 Eigenvalues --- 0.29591 0.30224 0.31085 0.31987 0.33175 Eigenvalues --- 0.33455 0.33894 0.34410 0.34979 0.35034 Eigenvalues --- 0.35214 0.35336 0.35398 0.35423 0.35458 Eigenvalues --- 0.35514 0.35621 0.35670 0.35883 0.36046 Eigenvalues --- 0.36093 0.36674 0.37837 0.41002 0.42534 Eigenvalues --- 0.42607 0.44011 0.44792 0.45900 0.46635 Eigenvalues --- 0.47519 0.47729 0.48414 0.49774 0.50511 Eigenvalues --- 0.51676 0.52041 0.52823 0.53108 0.54603 Eigenvalues --- 0.55150 0.56701 0.58334 0.59244 0.61490 Eigenvalues --- 0.64312 0.69020 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.46251231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.38598748D-03 Quartic linear search produced a step of -0.49861. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 -0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 0.00000 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-0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.943851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678150 5.265794 7.283557 2 9 0 -1.111011 8.029995 3.892742 3 9 0 3.897590 9.709775 3.962313 4 8 0 3.114816 5.645537 4.846769 5 1 0 3.305228 5.419891 3.914590 6 7 0 5.271696 7.433085 0.934585 7 7 0 4.407533 6.016288 2.458080 8 7 0 4.979577 7.079154 3.073184 9 7 0 2.051278 7.512395 8.467072 10 7 0 -0.486753 9.388451 15.400599 11 6 0 4.606378 6.279131 1.178545 12 6 0 5.483537 7.910208 2.148502 13 6 0 4.950064 7.183757 4.521721 14 6 0 3.545542 6.938749 5.042112 15 6 0 2.435112 8.036280 4.933705 16 6 0 1.072688 7.564830 4.587314 17 6 0 0.123246 8.443633 4.216067 18 6 0 0.363699 9.863857 4.398315 19 6 0 1.651380 10.255467 4.347520 20 6 0 2.672406 9.404200 4.442837 21 6 0 3.087067 7.561466 6.294308 22 6 0 2.307745 6.889523 7.353866 23 6 0 1.028117 5.482510 8.855834 24 6 0 1.325784 6.727931 9.335112 25 6 0 0.937907 7.282067 10.646781 26 6 0 0.400856 6.469993 11.652988 27 6 0 0.030713 7.006953 12.875399 28 6 0 0.199853 8.375813 13.111750 29 6 0 0.742313 9.196080 12.116975 30 6 0 1.107099 8.648735 10.896925 31 6 0 -0.179906 8.936370 14.377809 32 1 0 4.258754 5.613532 0.402113 33 1 0 5.981529 8.834243 2.400728 34 1 0 0.846883 6.508617 4.651946 35 1 0 -0.458174 10.489140 4.741315 36 1 0 3.722778 8.338682 6.706017 37 1 0 0.461470 4.693826 9.328487 38 1 0 0.278799 5.404576 11.491288 39 1 0 -0.383041 6.371467 13.650058 40 1 0 0.873985 10.256034 12.302700 41 1 0 1.528081 9.277145 10.121281 42 1 0 5.324959 8.165703 4.797668 43 1 0 5.599270 6.415117 4.949523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188242 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854147 4.945040 4.232379 0.000000 5 H 3.744471 5.129939 4.330851 0.977819 0.000000 6 N 7.610531 7.060166 4.029718 4.811719 4.098826 7 N 5.594461 6.047115 4.020523 2.741241 1.921506 8 N 5.649331 6.218604 2.980170 2.945877 2.502911 9 N 2.566544 5.585022 5.341368 4.209854 5.164886 10 N 9.357857 11.604563 12.253984 11.762825 12.730161 11 C 6.846353 6.566652 4.474490 4.010245 3.149163 12 C 6.916840 6.822374 3.007254 4.245022 3.750436 13 C 4.691667 6.152102 2.793100 2.416591 2.487030 14 C 3.363036 4.918877 2.994743 1.376983 1.906826 15 C 3.710847 3.695758 2.425497 2.487008 2.939589 16 C 3.594702 2.338236 3.601595 2.814479 3.168209 17 C 4.682509 1.341278 3.989132 4.144469 4.399876 18 C 5.585212 2.406953 3.564018 5.056084 5.351206 19 C 5.789462 3.576360 2.343421 4.862340 5.128882 20 C 5.117093 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859104 3.272672 2.401442 3.208893 22 C 1.742937 4.996793 4.688717 2.912800 3.870841 23 C 1.715099 5.974766 7.074616 4.522554 5.441052 24 C 2.543793 6.103501 6.661272 4.951508 5.917028 25 C 3.990563 7.097499 7.702961 6.407598 7.375249 26 C 4.708875 8.058583 9.048194 7.373597 8.331920 27 C 6.083945 9.112534 10.084697 8.707701 9.671469 28 C 6.769447 9.318157 9.958158 9.179397 10.147343 29 C 6.299593 8.510733 8.758892 8.431550 9.386547 30 C 4.982652 7.373020 7.549933 7.046596 8.000637 31 C 8.200849 10.565278 11.211900 10.607805 11.575437 32 H 7.357629 6.845301 5.439179 4.589616 3.644750 33 H 7.422595 7.292259 2.747345 4.936497 4.594797 34 H 3.026713 2.593130 4.475469 2.434417 2.787916 35 H 6.189526 2.682102 4.492988 6.019791 6.367413 36 H 3.735867 5.601367 3.072192 3.328582 4.060265 37 H 2.447283 6.568869 8.109408 5.294506 6.158279 38 H 4.436490 8.158572 9.397652 7.228464 8.158790 39 H 6.782577 9.924004 11.104977 9.500520 10.454097 40 H 7.123270 8.923163 8.888343 9.048145 9.982966 41 H 4.915907 6.878581 6.613216 6.597484 7.520616 42 H 5.280940 6.500693 2.262600 3.352369 3.521167 43 H 4.705724 6.982298 3.837326 2.602945 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152777 0.000000 10 N 15.692316 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201596 14.609848 13 C 3.610147 2.432270 1.452609 4.906807 12.360002 14 C 4.482829 2.875966 2.439846 3.780509 11.382386 15 C 4.939942 3.754934 3.294227 3.592557 10.950869 16 C 5.566997 4.248860 4.218086 4.001614 11.076308 17 C 6.188366 5.228541 5.172227 4.759785 11.240932 18 C 6.480318 5.909390 5.551294 4.993203 11.045340 19 C 5.720197 5.397870 4.773865 4.965387 11.291319 20 C 4.790557 4.292770 3.550328 4.489899 11.404082 21 C 5.789276 4.341411 3.766943 2.407524 9.951614 22 C 7.091378 5.398182 5.049643 1.301142 8.877149 23 C 9.195591 7.255110 7.183478 2.306171 7.770789 24 C 9.307863 7.569489 7.258464 1.376669 6.866863 25 C 10.636319 8.983057 8.586946 2.458409 5.391224 26 C 11.812569 10.040201 9.744167 3.736382 4.832167 27 C 13.047320 11.342773 10.980888 4.875603 3.509407 28 C 13.224813 11.694982 11.193743 5.074081 2.595322 29 C 12.193003 10.809217 10.209111 4.227290 3.511381 30 C 10.865997 9.435928 8.869644 2.843752 4.834318 31 C 14.584243 13.101581 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177900 33 H 2.148646 3.228254 2.129892 7.348108 14.530743 34 H 5.852554 4.211136 4.460624 4.124721 11.207389 35 H 7.527423 6.992473 6.631727 5.388843 10.716001 36 H 6.043897 4.889517 4.045174 2.564757 9.716889 37 H 10.054820 8.032609 8.076626 3.348709 7.733640 38 H 11.852758 9.950853 9.786011 4.090289 5.633830 39 H 13.956588 12.179331 11.879762 5.838747 3.489605 40 H 12.511713 11.286184 10.589260 4.860619 3.493034 41 H 10.090124 8.811871 8.149826 2.474770 5.651827 42 H 3.932299 3.306860 2.067298 4.960678 12.152912 43 H 4.154912 2.790446 2.084614 5.115214 12.454131 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680085 4.131119 2.687287 1.565049 0.000000 16 C 5.075400 5.051997 3.896609 2.591104 1.482717 17 C 5.831816 5.769929 4.997888 3.828725 2.454723 18 C 6.420086 5.923778 5.313465 4.369765 2.813793 19 C 5.880957 5.002134 4.510772 3.882128 2.425415 20 C 4.915476 3.924085 3.181873 2.683271 1.472572 21 C 5.488508 4.801291 2.599132 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681129 23 C 8.507604 8.410278 6.087729 4.796096 4.887174 24 C 8.803028 8.386420 6.042508 4.837522 4.723850 25 C 10.203482 9.658056 7.322801 6.191118 5.953964 26 C 11.288791 10.873965 8.488799 7.335698 7.193067 27 C 12.581051 12.067124 9.696144 8.585981 8.361289 28 C 12.892436 12.178953 9.888078 8.853126 8.484814 29 C 11.961975 11.113196 8.913052 7.937716 7.470614 30 C 10.597494 9.809869 7.586683 6.568781 6.139927 31 C 14.289507 13.516048 11.248587 10.248156 9.840711 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062491 4.430552 34 H 5.123571 5.452545 4.160393 2.760435 2.221623 35 H 7.487803 6.976927 6.342147 5.359617 3.797979 36 H 5.964516 4.904570 2.758846 2.181698 2.211475 37 H 9.279817 9.333726 7.032227 5.737961 5.863562 38 H 11.218086 10.984313 8.576775 7.390343 7.387655 39 H 13.432850 13.002701 10.603223 9.479046 9.310660 40 H 12.389243 11.395552 9.305748 8.417704 7.852803 41 H 9.921518 9.004407 6.888201 5.944426 5.410489 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901872 3.177170 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038876 3.620610 2.644911 22 C 3.104065 4.127115 4.621824 4.560538 3.864023 23 C 4.749559 5.578036 6.285470 6.595034 6.128449 24 C 4.827633 5.531216 5.927191 6.117646 5.736738 25 C 6.067558 6.585361 6.785180 7.002202 6.782393 26 C 7.181488 7.699358 8.009367 8.322468 8.108994 27 C 8.371935 8.778192 8.951745 9.268448 9.156061 28 C 8.607296 8.896271 8.841101 9.080295 9.073100 29 C 7.711415 7.960765 7.756738 7.893867 7.915869 30 C 6.402127 6.756027 6.652901 6.765540 6.684023 31 C 9.965135 10.178197 10.037233 10.281066 10.346894 32 H 5.610212 6.297471 7.014723 6.626627 5.763082 33 H 5.521710 6.145527 6.050658 4.955811 3.930058 34 H 1.082012 2.111380 3.399327 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677942 2.713041 37 H 5.576287 6.349196 7.144604 7.560276 7.137607 38 H 7.277487 7.885994 8.378703 8.743486 8.450267 39 H 9.256165 9.672145 9.917114 10.284042 10.163963 40 H 8.173692 8.321180 7.930542 7.993074 8.107860 41 H 5.810697 6.126977 5.869612 5.857357 5.793992 42 H 4.299663 5.241500 5.259022 4.250285 2.948867 43 H 4.684333 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973775 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624249 5.707286 4.231643 32 H 6.315477 7.332221 9.050943 9.467980 10.897947 33 H 5.015759 6.466236 8.799932 8.613837 9.790034 34 H 2.970566 3.095090 4.331099 4.712694 6.045209 35 H 4.853019 5.237650 6.648660 6.199369 6.863591 36 H 1.085218 2.126521 4.476676 3.905411 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741016 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031201 2.675347 2.145878 42 H 2.759202 4.155282 6.490846 6.216830 7.364724 43 H 3.071437 4.103665 6.084773 6.131388 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624967 12.745117 11.370420 33 H 11.060646 12.184825 12.180473 11.044717 9.796930 34 H 7.015341 8.278868 8.687540 7.934737 6.606631 35 H 8.041312 8.861601 8.658137 7.583768 6.612768 36 H 6.244972 7.312054 7.310662 6.236728 4.949911 37 H 2.926047 4.256371 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609160 9.727358 9.769074 8.696815 7.431325 43 H 8.483098 9.704567 9.980980 9.093743 7.780760 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076740 5.522963 6.069687 0.000000 35 H 9.764761 8.052927 7.048887 4.189955 0.000000 36 H 8.628127 6.888608 4.887029 3.979839 5.095575 37 H 6.626176 9.743991 9.777932 5.031108 7.448058 38 H 4.584320 11.783611 11.265968 6.951131 8.482810 39 H 2.673876 14.058049 13.157524 9.082815 9.814610 40 H 2.675495 13.214895 11.231988 8.519266 7.681376 41 H 4.599063 10.739686 8.923917 6.167852 5.861585 42 H 11.075946 5.193387 2.573587 4.777063 6.232670 43 H 11.342318 4.808166 3.534778 4.762612 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585499 2.283910 0.000000 39 H 8.303456 4.712075 2.456257 0.000000 40 H 6.566180 6.320939 4.954723 4.299458 0.000000 41 H 4.166705 4.772106 4.293533 4.954555 2.478841 42 H 2.497740 7.499051 8.825650 10.684819 8.972523 43 H 3.210389 6.966717 8.492543 10.558847 9.547260 41 42 43 41 H 0.000000 42 H 6.632680 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907071254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566119485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000020 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2040 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1919 11. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001280 -0.000000298 0.000000166 2 9 -0.000000204 -0.000001767 0.000000054 3 9 -0.000001230 0.000000699 -0.000000192 4 8 0.000000963 0.000000467 0.000000033 5 1 0.000001073 0.000000479 0.000000034 6 7 0.000000082 0.000001391 -0.000000092 7 7 0.000000694 0.000001078 0.000000036 8 7 0.000000186 0.000001342 -0.000000017 9 7 -0.000000178 0.000000076 -0.000000096 10 7 -0.000000846 -0.000001143 -0.000000156 11 6 0.000000582 0.000001097 0.000000067 12 6 -0.000000129 0.000001484 0.000000019 13 6 0.000000145 0.000001359 0.000000006 14 6 0.000000248 0.000000673 -0.000000004 15 6 0.000000026 0.000000051 -0.000000069 16 6 -0.000000100 -0.000000619 -0.000000077 17 6 -0.000000666 -0.000001101 0.000000049 18 6 -0.000001001 -0.000000937 -0.000000080 19 6 -0.000001456 -0.000000438 0.000000008 20 6 -0.000000913 0.000000406 -0.000000071 21 6 0.000000056 0.000000440 0.000000088 22 6 0.000000375 0.000000127 0.000000011 23 6 0.000001179 -0.000000505 0.000000093 24 6 0.000000461 -0.000000388 0.000000027 25 6 0.000000201 -0.000000500 0.000000046 26 6 0.000000610 -0.000000737 -0.000000038 27 6 0.000000318 -0.000001020 -0.000000014 28 6 -0.000000313 -0.000000912 -0.000000157 29 6 -0.000000721 -0.000000496 -0.000000121 30 6 -0.000000455 -0.000000533 -0.000000070 31 6 -0.000000749 -0.000000805 0.000000415 32 1 0.000000949 0.000000883 0.000000008 33 1 -0.000000657 0.000001853 -0.000000068 34 1 0.000000532 -0.000000884 0.000000008 35 1 -0.000001520 -0.000001422 -0.000000001 36 1 -0.000000326 0.000000749 -0.000000013 37 1 0.000001526 -0.000000828 0.000000129 38 1 0.000001154 -0.000000853 0.000000068 39 1 0.000000638 -0.000001112 0.000000094 40 1 -0.000001312 -0.000000459 -0.000000037 41 1 -0.000000795 -0.000000223 -0.000000046 42 1 -0.000000357 0.000001603 -0.000000069 43 1 0.000000652 0.000001721 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000072 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 147 207 DE= 1.91D-11 DEPred=-4.94D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00175 0.00346 0.00660 0.01072 0.01353 Eigenvalues --- 0.01379 0.01572 0.01590 0.01782 0.01834 Eigenvalues --- 0.01907 0.01958 0.02048 0.02081 0.02106 Eigenvalues --- 0.02142 0.02166 0.02167 0.02203 0.02212 Eigenvalues --- 0.02224 0.02252 0.02306 0.02382 0.02432 Eigenvalues --- 0.02480 0.02537 0.02638 0.02687 0.03100 Eigenvalues --- 0.03647 0.04280 0.04940 0.05538 0.05633 Eigenvalues --- 0.05890 0.06269 0.06758 0.06966 0.07429 Eigenvalues --- 0.08234 0.08829 0.09330 0.10613 0.12359 Eigenvalues --- 0.13210 0.15403 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16062 0.16098 0.16261 Eigenvalues --- 0.16848 0.17618 0.19522 0.21143 0.21458 Eigenvalues --- 0.22018 0.22617 0.22918 0.23662 0.23900 Eigenvalues --- 0.24044 0.24745 0.24827 0.24992 0.25037 Eigenvalues --- 0.25741 0.25977 0.25984 0.27231 0.28016 Eigenvalues --- 0.29704 0.30233 0.31086 0.32192 0.33182 Eigenvalues --- 0.33423 0.33892 0.34437 0.34979 0.35037 Eigenvalues --- 0.35214 0.35339 0.35397 0.35421 0.35459 Eigenvalues --- 0.35522 0.35620 0.35670 0.35925 0.36045 Eigenvalues --- 0.36091 0.36666 0.38102 0.41276 0.42560 Eigenvalues --- 0.42722 0.44378 0.44865 0.45905 0.46637 Eigenvalues --- 0.47498 0.47779 0.48418 0.49884 0.50501 Eigenvalues --- 0.51955 0.52399 0.52880 0.53430 0.54603 Eigenvalues --- 0.55799 0.56784 0.58354 0.60068 0.61699 Eigenvalues --- 0.64342 0.69093 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.32438965D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24587 0.75413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000014 0.000004 NO Predicted change in Energy=-3.631890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678174 5.265784 7.283563 2 9 0 -1.111019 8.030002 3.892782 3 9 0 3.897583 9.709772 3.962294 4 8 0 3.114819 5.645536 4.846764 5 1 0 3.305226 5.419892 3.914584 6 7 0 5.271700 7.433080 0.934577 7 7 0 4.407527 6.016290 2.458074 8 7 0 4.979576 7.079154 3.073177 9 7 0 2.051279 7.512394 8.467069 10 7 0 -0.486774 9.388460 15.400585 11 6 0 4.606375 6.279130 1.178538 12 6 0 5.483542 7.910203 2.148495 13 6 0 4.950065 7.183758 4.521714 14 6 0 3.545544 6.938748 5.042108 15 6 0 2.435115 8.036278 4.933708 16 6 0 1.072687 7.564831 4.587327 17 6 0 0.123242 8.443638 4.216096 18 6 0 0.363699 9.863860 4.398348 19 6 0 1.651380 10.255467 4.347540 20 6 0 2.672406 9.404200 4.442840 21 6 0 3.087075 7.561463 6.294307 22 6 0 2.307754 6.889519 7.353866 23 6 0 1.028136 5.482502 8.855838 24 6 0 1.325791 6.727928 9.335110 25 6 0 0.937906 7.282067 10.646776 26 6 0 0.400848 6.469996 11.652981 27 6 0 0.030699 7.006957 12.875390 28 6 0 0.199842 8.375817 13.111740 29 6 0 0.742310 9.196082 12.116968 30 6 0 1.107102 8.648734 10.896920 31 6 0 -0.179923 8.936377 14.377797 32 1 0 4.258748 5.613532 0.402107 33 1 0 5.981538 8.834236 2.400719 34 1 0 0.846882 6.508618 4.651955 35 1 0 -0.458169 10.489144 4.741362 36 1 0 3.722789 8.338677 6.706016 37 1 0 0.461496 4.693814 9.328493 38 1 0 0.278787 5.404578 11.491282 39 1 0 -0.383061 6.371474 13.650047 40 1 0 0.873983 10.256035 12.302692 41 1 0 1.528089 9.277143 10.121277 42 1 0 5.324956 8.165706 4.797658 43 1 0 5.599274 6.415121 4.949517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188246 0.000000 3 F 5.975419 5.283232 0.000000 4 O 2.854146 4.945044 4.232378 0.000000 5 H 3.744472 5.129948 4.330846 0.977819 0.000000 6 N 7.610534 7.060197 4.029714 4.811721 4.098827 7 N 5.594459 6.047130 4.020514 2.741239 1.921504 8 N 5.649329 6.218618 2.980166 2.945877 2.502911 9 N 2.566544 5.584993 5.341376 4.209855 5.164887 10 N 9.357857 11.604508 12.253992 11.762826 12.730161 11 C 6.846354 6.566678 4.474481 4.010245 3.149163 12 C 6.916842 6.822398 3.007255 4.245024 3.750437 13 C 4.691663 6.152107 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994746 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487008 2.939589 16 C 3.594708 2.338236 3.601593 2.814481 3.168213 17 C 4.682513 1.341278 3.989130 4.144472 4.399883 18 C 5.585214 2.406954 3.564017 5.056085 5.351211 19 C 5.789464 3.576359 2.343421 4.862340 5.128883 20 C 5.117098 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859099 3.272681 2.401443 3.208893 22 C 1.742937 4.996781 4.688725 2.912801 3.870842 23 C 1.715099 5.974753 7.074625 4.522555 5.441052 24 C 2.543793 6.103473 6.661281 4.951509 5.917028 25 C 3.990563 7.097460 7.702970 6.407599 7.375250 26 C 4.708875 8.058539 9.048203 7.373599 8.331922 27 C 6.083945 9.112486 10.084705 8.707704 9.671471 28 C 6.769447 9.318108 9.958167 9.179398 10.147343 29 C 6.299594 8.510687 8.758900 8.431550 9.386546 30 C 4.982652 7.372980 7.549942 7.046596 8.000637 31 C 8.200849 10.565226 11.211908 10.607806 11.575437 32 H 7.357631 6.845329 5.439169 4.589616 3.644749 33 H 7.422598 7.292283 2.747353 4.936499 4.594799 34 H 3.026722 2.593131 4.475465 2.434419 2.787920 35 H 6.189526 2.682103 4.492988 6.019791 6.367418 36 H 3.735864 5.601363 3.072209 3.328582 4.060265 37 H 2.447283 6.568859 8.109416 5.294506 6.158279 38 H 4.436490 8.158530 9.397661 7.228468 8.158794 39 H 6.782577 9.923954 11.104985 9.500523 10.454100 40 H 7.123270 8.923118 8.888351 9.048144 9.982964 41 H 4.915907 6.878546 6.613225 6.597482 7.520614 42 H 5.280937 6.500692 2.262602 3.352369 3.521168 43 H 4.705717 6.982303 3.837328 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625575 6.152779 0.000000 10 N 15.692320 14.241991 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423187 12 C 1.321408 2.200126 1.341515 7.201601 14.609853 13 C 3.610147 2.432271 1.452609 4.906809 12.360006 14 C 4.482832 2.875965 2.439846 3.780510 11.382387 15 C 4.939950 3.754934 3.294229 3.592551 10.950860 16 C 5.567014 4.248865 4.218093 4.001598 11.076285 17 C 6.188393 5.228552 5.172239 4.759760 11.240890 18 C 6.480345 5.909400 5.551305 4.993176 11.045294 19 C 5.720219 5.397875 4.773872 4.965369 11.291289 20 C 4.790568 4.292770 3.550330 4.489894 11.404072 21 C 5.789281 4.341410 3.766943 2.407524 9.951613 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195595 7.255109 7.183477 2.306171 7.770790 24 C 9.307867 7.569488 7.258465 1.376669 6.866863 25 C 10.636324 8.983056 8.586948 2.458409 5.391225 26 C 11.812575 10.040202 9.744171 3.736383 4.832167 27 C 13.047325 11.342774 10.980892 4.875604 3.509407 28 C 13.224817 11.694981 11.193746 5.074080 2.595322 29 C 12.193007 10.809215 10.209112 4.227289 3.511381 30 C 10.866000 9.435926 8.869645 2.843751 4.834318 31 C 14.584247 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177898 33 H 2.148646 3.228254 2.129892 7.348115 14.530751 34 H 5.852567 4.211139 4.460629 4.124709 11.207371 35 H 7.527452 6.992484 6.631738 5.388809 10.715940 36 H 6.043901 4.889515 4.045174 2.564760 9.716892 37 H 10.054823 8.032607 8.076626 3.348709 7.733641 38 H 11.852764 9.950856 9.786016 4.090291 5.633830 39 H 13.956593 12.179333 11.879767 5.838748 3.489605 40 H 12.511715 11.286181 10.589259 4.860617 3.493034 41 H 10.090126 8.811868 8.149824 2.474767 5.651827 42 H 3.932298 3.306860 2.067297 4.960681 12.152917 43 H 4.154911 2.790450 2.084614 5.115217 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615599 1.517734 0.000000 15 C 4.680089 4.131127 2.687285 1.565048 0.000000 16 C 5.075412 5.052012 3.896611 2.591105 1.482717 17 C 5.831837 5.769951 4.997891 3.828725 2.454723 18 C 6.420106 5.923800 5.313466 4.369765 2.813793 19 C 5.880971 5.002152 4.510771 3.882127 2.425414 20 C 4.915481 3.924096 3.181872 2.683271 1.472572 21 C 5.488510 4.801295 2.599130 1.471724 1.581686 22 C 6.617470 6.182501 3.884516 2.622742 2.681128 23 C 8.507605 8.410281 6.087728 4.796096 4.887174 24 C 8.803029 8.386424 6.042510 4.837522 4.723846 25 C 10.203483 9.658061 7.322804 6.191119 5.953958 26 C 11.288793 10.873971 8.488804 7.335700 7.193061 27 C 12.581053 12.067131 9.696150 8.585983 8.361282 28 C 12.892437 12.178958 9.888082 8.853127 8.484806 29 C 11.961975 11.113200 8.913054 7.937715 7.470606 30 C 10.597494 9.809873 7.586684 6.568781 6.139920 31 C 14.289508 13.516053 11.248591 10.248157 9.840702 32 H 1.080144 3.134436 4.462588 4.877957 5.452590 33 H 3.148550 1.079562 2.878652 4.062496 4.430562 34 H 5.123580 5.452556 4.160394 2.760436 2.221624 35 H 7.487825 6.976949 6.342146 5.359615 3.797978 36 H 5.964517 4.904573 2.758843 2.181698 2.211476 37 H 9.279818 9.333728 7.032226 5.737960 5.863564 38 H 11.218090 10.984321 8.576782 7.390347 7.387650 39 H 13.432852 13.002708 10.603230 9.479048 9.310653 40 H 12.389242 11.395555 9.305748 8.417702 7.852794 41 H 9.921517 9.004410 6.888199 5.944424 5.410482 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901874 3.177167 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038870 3.620605 2.644912 22 C 3.104058 4.127103 4.621812 4.560530 3.864022 23 C 4.749555 5.578025 6.285459 6.595028 6.128450 24 C 4.827620 5.531193 5.927167 6.117631 5.736734 25 C 6.067541 6.585330 6.785147 7.002181 6.782387 26 C 7.181470 7.699324 8.009332 8.322446 8.108987 27 C 8.371915 8.778154 8.951705 9.268423 9.156053 28 C 8.607275 8.896232 8.841058 9.080267 9.073091 29 C 7.711395 7.960728 7.756698 7.893840 7.915859 30 C 6.402109 6.755994 6.652865 6.765516 6.684015 31 C 9.965113 10.178157 10.037188 10.281037 10.346884 32 H 5.610224 6.297493 7.014745 6.626641 5.763086 33 H 5.521725 6.145550 6.050682 4.955832 3.930072 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326669 36 H 3.480046 4.378065 4.351437 3.677938 2.713044 37 H 5.576285 6.349189 7.144597 7.560272 7.137610 38 H 7.277470 7.885963 8.378670 8.743466 8.450262 39 H 9.256144 9.672106 9.917073 10.284016 10.163955 40 H 8.173672 8.321144 7.930500 7.993046 8.107850 41 H 5.810681 6.126948 5.869579 5.857334 5.793985 42 H 4.299661 5.241497 5.259016 4.250279 2.948862 43 H 4.684336 5.885551 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467981 10.897947 33 H 5.015764 6.466241 8.799936 8.613843 9.790041 34 H 2.970566 3.095086 4.331097 4.712684 6.045195 35 H 4.853011 5.237634 6.648645 6.199337 6.863548 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474338 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216832 7.364727 43 H 3.071434 4.103663 6.084770 6.131390 7.412065 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624966 12.745115 11.370419 33 H 11.060655 12.184833 12.180481 11.044724 9.796936 34 H 7.015326 8.278851 8.687522 7.934721 6.606617 35 H 8.041265 8.861548 8.658081 7.583714 6.612721 36 H 6.244976 7.312058 7.310666 6.236730 4.949912 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727364 9.769079 8.696817 7.431326 43 H 8.483106 9.704575 9.980986 9.093745 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076722 5.522972 6.069699 0.000000 35 H 9.764701 8.052951 7.048911 4.189956 0.000000 36 H 8.628130 6.888609 4.887034 3.979839 5.095565 37 H 6.626177 9.743992 9.777935 5.031108 7.448047 38 H 4.584320 11.783613 11.265977 6.951117 8.482767 39 H 2.673876 14.058050 13.157533 9.082798 9.814556 40 H 2.675496 13.214892 11.231994 8.519251 7.681320 41 H 4.599063 10.739684 8.923922 6.167840 5.861541 42 H 11.075951 5.193386 2.573586 4.777061 6.232662 43 H 11.342324 4.808169 3.534772 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585503 2.283905 0.000000 39 H 8.303460 4.712074 2.456256 0.000000 40 H 6.566181 6.320942 4.954723 4.299459 0.000000 41 H 4.166706 4.772109 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825659 10.684827 8.972523 43 H 3.210382 6.966714 8.492554 10.558857 9.547260 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241872 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2909796989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568845188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001185 -0.000000215 0.000000038 2 9 -0.000000309 -0.000001811 -0.000000007 3 9 -0.000001120 0.000000819 -0.000000061 4 8 0.000000953 0.000000429 0.000000053 5 1 0.000001089 0.000000472 0.000000032 6 7 0.000000016 0.000001437 -0.000000071 7 7 0.000000796 0.000001020 0.000000053 8 7 0.000000225 0.000001313 -0.000000022 9 7 0.000000036 -0.000000033 0.000000014 10 7 -0.000000844 -0.000001114 -0.000000063 11 6 0.000000611 0.000001101 0.000000060 12 6 -0.000000224 0.000001526 0.000000012 13 6 0.000000169 0.000001341 -0.000000015 14 6 0.000000342 0.000000787 0.000000019 15 6 -0.000000325 -0.000000006 -0.000000089 16 6 -0.000000043 -0.000000584 0.000000020 17 6 -0.000000355 -0.000001119 0.000000020 18 6 -0.000001166 -0.000001087 -0.000000075 19 6 -0.000001410 -0.000000236 -0.000000100 20 6 -0.000000939 0.000000131 -0.000000020 21 6 0.000000003 0.000000422 0.000000063 22 6 0.000000417 0.000000070 0.000000015 23 6 0.000001129 -0.000000495 0.000000063 24 6 0.000000479 -0.000000325 0.000000033 25 6 0.000000186 -0.000000495 0.000000035 26 6 0.000000663 -0.000000744 0.000000009 27 6 0.000000351 -0.000000878 0.000000045 28 6 -0.000000337 -0.000000865 -0.000000054 29 6 -0.000000779 -0.000000575 -0.000000021 30 6 -0.000000541 -0.000000492 -0.000000066 31 6 -0.000000658 -0.000000946 0.000000093 32 1 0.000000960 0.000000879 0.000000018 33 1 -0.000000676 0.000001853 -0.000000073 34 1 0.000000544 -0.000000759 0.000000049 35 1 -0.000001514 -0.000001391 -0.000000056 36 1 -0.000000391 0.000000815 -0.000000049 37 1 0.000001486 -0.000000818 0.000000115 38 1 0.000001172 -0.000000856 0.000000071 39 1 0.000000676 -0.000001112 0.000000077 40 1 -0.000001326 -0.000000488 -0.000000059 41 1 -0.000000825 -0.000000225 -0.000000058 42 1 -0.000000322 0.000001565 -0.000000041 43 1 0.000000615 0.000001689 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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 147 208 DE= -6.00D-11 DEPred=-3.63D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00342 0.00355 0.00664 0.01073 0.01348 Eigenvalues --- 0.01378 0.01577 0.01589 0.01772 0.01833 Eigenvalues --- 0.01908 0.01961 0.02051 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02224 0.02252 0.02305 0.02382 0.02418 Eigenvalues --- 0.02484 0.02536 0.02639 0.02685 0.03149 Eigenvalues --- 0.03650 0.04348 0.04887 0.05528 0.05628 Eigenvalues --- 0.05890 0.06270 0.06772 0.06969 0.07433 Eigenvalues --- 0.08235 0.08774 0.09316 0.10621 0.12343 Eigenvalues --- 0.13206 0.15389 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16022 0.16056 0.16095 0.16254 Eigenvalues --- 0.16852 0.17609 0.19521 0.21156 0.21363 Eigenvalues --- 0.22018 0.22618 0.22920 0.23634 0.23899 Eigenvalues --- 0.24048 0.24741 0.24824 0.24987 0.25032 Eigenvalues --- 0.25743 0.25872 0.25981 0.27255 0.28033 Eigenvalues --- 0.29635 0.30234 0.31084 0.32107 0.33177 Eigenvalues --- 0.33454 0.33891 0.34426 0.34979 0.35037 Eigenvalues --- 0.35214 0.35338 0.35398 0.35422 0.35459 Eigenvalues --- 0.35521 0.35620 0.35670 0.35901 0.36046 Eigenvalues --- 0.36095 0.36670 0.37953 0.41135 0.42549 Eigenvalues --- 0.42638 0.44208 0.44817 0.45902 0.46637 Eigenvalues --- 0.47510 0.47760 0.48416 0.49829 0.50507 Eigenvalues --- 0.51889 0.52174 0.52839 0.53233 0.54603 Eigenvalues --- 0.55459 0.56718 0.58342 0.59530 0.61535 Eigenvalues --- 0.64318 0.69049 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.41932279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.42184613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -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 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.437821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678163 5.265788 7.283561 2 9 0 -1.111014 8.029998 3.892762 3 9 0 3.897586 9.709774 3.962304 4 8 0 3.114817 5.645536 4.846766 5 1 0 3.305227 5.419892 3.914587 6 7 0 5.271698 7.433082 0.934581 7 7 0 4.407530 6.016289 2.458077 8 7 0 4.979576 7.079154 3.073180 9 7 0 2.051277 7.512394 8.467070 10 7 0 -0.486763 9.388456 15.400592 11 6 0 4.606376 6.279131 1.178542 12 6 0 5.483540 7.910205 2.148499 13 6 0 4.950064 7.183757 4.521718 14 6 0 3.545543 6.938749 5.042110 15 6 0 2.435114 8.036279 4.933706 16 6 0 1.072688 7.564830 4.587320 17 6 0 0.123245 8.443635 4.216082 18 6 0 0.363699 9.863858 4.398333 19 6 0 1.651380 10.255467 4.347532 20 6 0 2.672406 9.404200 4.442839 21 6 0 3.087071 7.561464 6.294307 22 6 0 2.307749 6.889521 7.353866 23 6 0 1.028127 5.482505 8.855836 24 6 0 1.325787 6.727929 9.335111 25 6 0 0.937906 7.282067 10.646778 26 6 0 0.400851 6.469995 11.652984 27 6 0 0.030705 7.006955 12.875394 28 6 0 0.199848 8.375815 13.111745 29 6 0 0.742312 9.196081 12.116971 30 6 0 1.107100 8.648735 10.896922 31 6 0 -0.179914 8.936374 14.377803 32 1 0 4.258750 5.613532 0.402110 33 1 0 5.981533 8.834239 2.400724 34 1 0 0.846883 6.508617 4.651949 35 1 0 -0.458172 10.489141 4.741340 36 1 0 3.722784 8.338679 6.706017 37 1 0 0.461484 4.693819 9.328491 38 1 0 0.278792 5.404577 11.491284 39 1 0 -0.383052 6.371471 13.650052 40 1 0 0.873985 10.256034 12.302696 41 1 0 1.528085 9.277144 10.121279 42 1 0 5.324957 8.165705 4.797662 43 1 0 5.599273 6.415120 4.949520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188245 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744472 5.129944 4.330849 0.977819 0.000000 6 N 7.610532 7.060181 4.029716 4.811720 4.098827 7 N 5.594460 6.047121 4.020519 2.741240 1.921505 8 N 5.649330 6.218610 2.980168 2.945877 2.502911 9 N 2.566544 5.585006 5.341372 4.209855 5.164887 10 N 9.357857 11.604536 12.253987 11.762826 12.730161 11 C 6.846353 6.566664 4.474486 4.010244 3.149162 12 C 6.916841 6.822386 3.007255 4.245023 3.750437 13 C 4.691665 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487007 2.939589 16 C 3.594706 2.338236 3.601594 2.814479 3.168211 17 C 4.682511 1.341278 3.989131 4.144470 4.399879 18 C 5.585213 2.406953 3.564017 5.056084 5.351209 19 C 5.789463 3.576360 2.343421 4.862340 5.128883 20 C 5.117096 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996787 4.688721 2.912801 3.870842 23 C 1.715099 5.974760 7.074621 4.522555 5.441052 24 C 2.543793 6.103486 6.661276 4.951509 5.917028 25 C 3.990563 7.097479 7.702965 6.407598 7.375249 26 C 4.708875 8.058560 9.048198 7.373598 8.331921 27 C 6.083945 9.112510 10.084700 8.707703 9.671470 28 C 6.769447 9.318133 9.958162 9.179398 10.147343 29 C 6.299593 8.510710 8.758895 8.431550 9.386546 30 C 4.982652 7.373000 7.549937 7.046596 8.000637 31 C 8.200849 10.565252 11.211904 10.607806 11.575437 32 H 7.357630 6.845314 5.439174 4.589616 3.644749 33 H 7.422596 7.292271 2.747349 4.936498 4.594798 34 H 3.026719 2.593131 4.475467 2.434418 2.787917 35 H 6.189526 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601365 3.072201 3.328582 4.060265 37 H 2.447283 6.568865 8.109412 5.294506 6.158280 38 H 4.436490 8.158550 9.397656 7.228466 8.158792 39 H 6.782577 9.923979 11.104981 9.500522 10.454099 40 H 7.123270 8.923141 8.888347 9.048144 9.982965 41 H 4.915907 6.878564 6.613220 6.597483 7.520615 42 H 5.280938 6.500691 2.262600 3.352369 3.521168 43 H 4.705721 6.982301 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692318 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906808 12.360004 14 C 4.482830 2.875965 2.439846 3.780509 11.382386 15 C 4.939945 3.754933 3.294228 3.592554 10.950865 16 C 5.567005 4.248862 4.218089 4.001605 11.076297 17 C 6.188379 5.228546 5.172233 4.759771 11.240910 18 C 6.480332 5.909395 5.551300 4.993187 11.045316 19 C 5.720209 5.397873 4.773869 4.965376 11.291303 20 C 4.790563 4.292770 3.550329 4.489895 11.404076 21 C 5.789278 4.341410 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255109 7.183477 2.306171 7.770789 24 C 9.307865 7.569489 7.258464 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812572 10.040201 9.744169 3.736382 4.832167 27 C 13.047322 11.342773 10.980890 4.875603 3.509407 28 C 13.224815 11.694981 11.193744 5.074080 2.595322 29 C 12.193005 10.809215 10.209111 4.227289 3.511381 30 C 10.865998 9.435926 8.869644 2.843751 4.834318 31 C 14.584244 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348111 14.530747 34 H 5.852559 4.211136 4.460625 4.124715 11.207382 35 H 7.527438 6.992478 6.631733 5.388824 10.715969 36 H 6.043899 4.889515 4.045174 2.564759 9.716890 37 H 10.054822 8.032607 8.076626 3.348709 7.733641 38 H 11.852760 9.950854 9.786013 4.090290 5.633831 39 H 13.956590 12.179332 11.879764 5.838747 3.489605 40 H 12.511714 11.286182 10.589259 4.860618 3.493034 41 H 10.090125 8.811869 8.149825 2.474769 5.651827 42 H 3.932299 3.306860 2.067297 4.960679 12.152914 43 H 4.154912 2.790449 2.084614 5.115216 12.454134 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680086 4.131123 2.687286 1.565049 0.000000 16 C 5.075406 5.052004 3.896610 2.591105 1.482717 17 C 5.831826 5.769940 4.997889 3.828725 2.454722 18 C 6.420096 5.923789 5.313465 4.369765 2.813793 19 C 5.880965 5.002144 4.510771 3.882127 2.425415 20 C 4.915479 3.924091 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471723 1.581687 22 C 6.617469 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803028 8.386422 6.042509 4.837522 4.723848 25 C 10.203482 9.658058 7.322803 6.191118 5.953961 26 C 11.288791 10.873967 8.488802 7.335699 7.193063 27 C 12.581051 12.067127 9.696147 8.585982 8.361286 28 C 12.892436 12.178955 9.888079 8.853126 8.484810 29 C 11.961975 11.113198 8.913052 7.937715 7.470610 30 C 10.597493 9.809870 7.586683 6.568781 6.139924 31 C 14.289507 13.516050 11.248589 10.248156 9.840707 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878652 4.062494 4.430557 34 H 5.123574 5.452550 4.160393 2.760435 2.221624 35 H 7.487814 6.976939 6.342146 5.359616 3.797979 36 H 5.964516 4.904571 2.758844 2.181698 2.211476 37 H 9.279817 9.333727 7.032226 5.737960 5.863563 38 H 11.218088 10.984317 8.576778 7.390345 7.387652 39 H 13.432851 13.002704 10.603227 9.479047 9.310656 40 H 12.389242 11.395553 9.305747 8.417703 7.852799 41 H 9.921517 9.004408 6.888199 5.944425 5.410486 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901874 3.177168 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725791 4.038873 3.620608 2.644912 22 C 3.104061 4.127109 4.621817 4.560534 3.864022 23 C 4.749557 5.578031 6.285464 6.595030 6.128449 24 C 4.827626 5.531203 5.927178 6.117637 5.736735 25 C 6.067549 6.585345 6.785162 7.002190 6.782389 26 C 7.181479 7.699340 8.009348 8.322455 8.108990 27 C 8.371925 8.778172 8.951723 9.268434 9.156056 28 C 8.607285 8.896251 8.841078 9.080279 9.073095 29 C 7.711406 7.960746 7.756717 7.893852 7.915863 30 C 6.402118 6.756009 6.652881 6.765526 6.684018 31 C 9.965124 10.178177 10.037209 10.281050 10.346889 32 H 5.610217 6.297481 7.014734 6.626635 5.763084 33 H 5.521717 6.145538 6.050671 4.955822 3.930065 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351439 3.677940 2.713043 37 H 5.576287 6.349193 7.144601 7.560273 7.137608 38 H 7.277478 7.885977 8.378685 8.743474 8.450263 39 H 9.256154 9.672125 9.917092 10.284028 10.163958 40 H 8.173683 8.321162 7.930520 7.993059 8.107854 41 H 5.810689 6.126962 5.869594 5.857344 5.793988 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467980 10.897946 33 H 5.015762 6.466238 8.799934 8.613840 9.790037 34 H 2.970567 3.095088 4.331099 4.712690 6.045203 35 H 4.853015 5.237641 6.648652 6.199351 6.863567 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216831 7.364725 43 H 3.071435 4.103664 6.084772 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745115 11.370419 33 H 11.060650 12.184829 12.180477 11.044720 9.796933 34 H 7.015335 8.278861 8.687532 7.934730 6.606625 35 H 8.041286 8.861572 8.658107 7.583740 6.612743 36 H 6.244974 7.312055 7.310664 6.236729 4.949911 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609163 9.727361 9.769076 8.696815 7.431325 43 H 8.483102 9.704571 9.980983 9.093744 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076733 5.522965 6.069692 0.000000 35 H 9.764730 8.052939 7.048900 4.189956 0.000000 36 H 8.628128 6.888608 4.887031 3.979839 5.095570 37 H 6.626177 9.743991 9.777933 5.031109 7.448052 38 H 4.584320 11.783612 11.265972 6.951125 8.482786 39 H 2.673876 14.058049 13.157528 9.082808 9.814581 40 H 2.675496 13.214893 11.231990 8.519260 7.681347 41 H 4.599064 10.739684 8.923919 6.167847 5.861561 42 H 11.075948 5.193386 2.573586 4.777061 6.232664 43 H 11.342321 4.808168 3.534774 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585501 2.283907 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566181 6.320941 4.954723 4.299458 0.000000 41 H 4.166705 4.772108 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825655 10.684823 8.972522 43 H 3.210385 6.966716 8.492549 10.558852 9.547260 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908904195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567952393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000000245 0.000000091 2 9 -0.000000376 -0.000001776 0.000000038 3 9 -0.000001145 0.000000800 -0.000000167 4 8 0.000000993 0.000000409 0.000000045 5 1 0.000001080 0.000000504 0.000000058 6 7 0.000000078 0.000001391 -0.000000008 7 7 0.000000695 0.000001078 0.000000034 8 7 0.000000259 0.000001339 -0.000000030 9 7 -0.000000038 -0.000000023 -0.000000070 10 7 -0.000000880 -0.000001104 -0.000000068 11 6 0.000000603 0.000001086 -0.000000000 12 6 -0.000000197 0.000001546 -0.000000018 13 6 0.000000195 0.000001353 -0.000000024 14 6 0.000000277 0.000000737 -0.000000031 15 6 -0.000000319 -0.000000007 -0.000000071 16 6 -0.000000001 -0.000000577 -0.000000043 17 6 -0.000000243 -0.000001275 0.000000077 18 6 -0.000001282 -0.000000961 -0.000000001 19 6 -0.000001392 -0.000000223 -0.000000086 20 6 -0.000000872 0.000000063 -0.000000015 21 6 -0.000000028 0.000000472 0.000000007 22 6 0.000000378 0.000000104 0.000000044 23 6 0.000001129 -0.000000547 0.000000103 24 6 0.000000463 -0.000000303 0.000000063 25 6 0.000000204 -0.000000519 0.000000017 26 6 0.000000618 -0.000000746 0.000000017 27 6 0.000000320 -0.000000990 0.000000006 28 6 -0.000000351 -0.000000827 -0.000000050 29 6 -0.000000749 -0.000000541 -0.000000091 30 6 -0.000000477 -0.000000465 -0.000000020 31 6 -0.000000641 -0.000000941 0.000000099 32 1 0.000000950 0.000000889 0.000000043 33 1 -0.000000664 0.000001809 -0.000000075 34 1 0.000000547 -0.000000671 0.000000036 35 1 -0.000001504 -0.000001415 -0.000000026 36 1 -0.000000380 0.000000787 -0.000000034 37 1 0.000001518 -0.000000819 0.000000114 38 1 0.000001153 -0.000000829 0.000000089 39 1 0.000000657 -0.000001105 0.000000067 40 1 -0.000001321 -0.000000492 -0.000000055 41 1 -0.000000822 -0.000000235 -0.000000025 42 1 -0.000000314 0.000001557 -0.000000045 43 1 0.000000589 0.000001713 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000063 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 147 209 DE= 3.91D-11 DEPred=-1.44D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00212 0.00346 0.00659 0.01072 0.01351 Eigenvalues --- 0.01387 0.01575 0.01587 0.01779 0.01834 Eigenvalues --- 0.01908 0.01959 0.02048 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02203 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02382 0.02430 Eigenvalues --- 0.02480 0.02536 0.02638 0.02686 0.03109 Eigenvalues --- 0.03654 0.04275 0.04922 0.05543 0.05632 Eigenvalues --- 0.05890 0.06269 0.06757 0.06966 0.07429 Eigenvalues --- 0.08234 0.08839 0.09331 0.10642 0.12382 Eigenvalues --- 0.13209 0.15410 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16097 0.16260 Eigenvalues --- 0.16868 0.17623 0.19518 0.21168 0.21480 Eigenvalues --- 0.22018 0.22616 0.22919 0.23664 0.23902 Eigenvalues --- 0.24042 0.24749 0.24825 0.24995 0.25034 Eigenvalues --- 0.25735 0.25980 0.25988 0.27259 0.28024 Eigenvalues --- 0.29729 0.30240 0.31093 0.32151 0.33178 Eigenvalues --- 0.33482 0.33891 0.34442 0.34979 0.35037 Eigenvalues --- 0.35214 0.35338 0.35397 0.35423 0.35459 Eigenvalues --- 0.35530 0.35620 0.35671 0.35920 0.36051 Eigenvalues --- 0.36112 0.36664 0.38046 0.41231 0.42562 Eigenvalues --- 0.42698 0.44313 0.44913 0.45903 0.46639 Eigenvalues --- 0.47521 0.47792 0.48423 0.49923 0.50513 Eigenvalues --- 0.51892 0.52426 0.52840 0.53567 0.54604 Eigenvalues --- 0.56205 0.56739 0.58352 0.60104 0.61693 Eigenvalues --- 0.64325 0.69125 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.40717964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12243921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64444 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00001 -0.00001 2.10796 A26 2.03215 -0.00000 0.00000 0.00001 0.00001 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07631 -0.00000 0.00000 -0.00001 -0.00001 2.07630 A30 2.09346 0.00000 0.00000 0.00001 0.00001 2.09346 A31 2.10019 0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A36 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00001 -0.00001 2.02417 A38 2.06754 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 -0.00000 0.00000 0.00001 0.00001 2.14603 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 -0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00001 -0.00001 2.08715 A44 2.19229 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 0.00000 -0.00001 -0.00001 2.13670 A47 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A48 1.94201 0.00000 0.00000 0.00000 0.00000 1.94202 A49 1.99246 0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 -0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 -0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A60 2.07632 0.00000 0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A62 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 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0.00003 1.21208 D23 2.26782 0.00000 0.00000 0.00004 0.00004 2.26786 D24 0.11879 0.00000 0.00000 0.00004 0.00004 0.11883 D25 -1.95522 0.00000 0.00000 0.00004 0.00004 -1.95518 D26 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D27 -3.13367 -0.00000 0.00000 0.00000 0.00000 -3.13367 D28 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00256 D29 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13414 D30 1.16564 0.00000 0.00000 -0.00001 -0.00001 1.16563 D31 -1.33691 0.00000 0.00000 -0.00002 -0.00002 -1.33693 D32 -2.64177 -0.00000 0.00000 -0.00001 -0.00001 -2.64178 D33 -3.01049 0.00000 0.00000 -0.00001 -0.00001 -3.01049 D34 0.77015 0.00000 0.00000 -0.00002 -0.00002 0.77014 D35 -0.53471 0.00000 0.00000 -0.00001 -0.00001 -0.53472 D36 -0.91101 0.00000 0.00000 -0.00001 -0.00001 -0.91102 D37 2.86963 0.00000 0.00000 -0.00002 -0.00002 2.86961 D38 1.56477 -0.00000 0.00000 -0.00001 -0.00001 1.56476 D39 -0.03781 0.00000 0.00000 0.00002 0.00002 -0.03780 D40 -2.58597 0.00000 0.00000 0.00001 0.00001 -2.58596 D41 2.45197 0.00000 0.00000 0.00003 0.00003 2.45200 D42 -0.09618 0.00000 0.00000 0.00002 0.00002 -0.09616 D43 0.07608 -0.00000 0.00000 -0.00001 -0.00001 0.07606 D44 2.66663 0.00000 0.00000 -0.00001 -0.00001 2.66662 D45 -2.38879 -0.00000 0.00000 -0.00001 -0.00001 -2.38880 D46 0.20177 0.00000 0.00000 -0.00001 -0.00001 0.20176 D47 -2.91249 -0.00000 0.00000 -0.00003 -0.00003 -2.91251 D48 0.24614 -0.00000 0.00000 -0.00002 -0.00002 0.24613 D49 -0.29181 -0.00000 0.00000 -0.00002 -0.00002 -0.29183 D50 2.86682 0.00000 0.00000 -0.00001 -0.00001 2.86681 D51 2.25873 -0.00000 0.00000 -0.00003 -0.00003 2.25870 D52 -0.86583 -0.00000 0.00000 -0.00002 -0.00002 -0.86584 D53 0.08923 0.00000 0.00000 0.00004 0.00004 0.08927 D54 3.10436 0.00000 0.00000 0.00003 0.00003 3.10439 D55 -2.48432 0.00000 0.00000 0.00003 0.00003 -2.48429 D56 0.53081 0.00000 0.00000 0.00002 0.00002 0.53083 D57 1.25487 0.00000 0.00000 0.00005 0.00005 1.25491 D58 -2.01318 0.00000 0.00000 0.00003 0.00003 -2.01315 D59 -0.21482 0.00000 0.00000 0.00002 0.00002 -0.21480 D60 -2.55933 0.00000 0.00000 0.00001 0.00001 -2.55932 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D64 -0.20088 0.00000 0.00000 0.00001 0.00001 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00001 -0.00001 2.66661 D73 2.75176 0.00000 0.00000 -0.00002 -0.00002 2.75174 D74 -0.25906 0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08225 0.00000 0.00000 0.00006 0.00006 -0.08218 D76 3.04458 0.00000 0.00000 0.00006 0.00006 3.04464 D77 1.24680 0.00000 0.00000 0.00006 0.00006 1.24686 D78 -1.90956 0.00000 0.00000 0.00005 0.00005 -1.90951 D79 -2.69607 0.00000 0.00000 0.00006 0.00006 -2.69601 D80 0.43076 0.00000 0.00000 0.00005 0.00005 0.43081 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00001 -0.00001 0.01050 D85 -2.95241 -0.00000 0.00000 -0.00005 -0.00005 -2.95246 D86 0.18990 -0.00000 0.00000 -0.00005 -0.00005 0.18985 D87 0.20054 -0.00000 0.00000 -0.00005 -0.00005 0.20049 D88 -2.94034 -0.00000 0.00000 -0.00005 -0.00005 -2.94038 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11953 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-6.053632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678281 5.265746 7.283591 2 9 0 -1.111047 8.030037 3.892953 3 9 0 3.897565 9.709756 3.962231 4 8 0 3.114829 5.645531 4.846750 5 1 0 3.305213 5.419897 3.914564 6 7 0 5.271692 7.433067 0.934540 7 7 0 4.407488 6.016301 2.458041 8 7 0 4.979565 7.079152 3.073141 9 7 0 2.051306 7.512386 8.467063 10 7 0 -0.486903 9.388499 15.400511 11 6 0 4.606339 6.279134 1.178504 12 6 0 5.483549 7.910187 2.148456 13 6 0 4.950071 7.183755 4.521679 14 6 0 3.545558 6.938742 5.042093 15 6 0 2.435133 8.036276 4.933726 16 6 0 1.072688 7.564840 4.587391 17 6 0 0.123232 8.443658 4.216216 18 6 0 0.363707 9.863878 4.398476 19 6 0 1.651389 10.255470 4.347610 20 6 0 2.672415 9.404197 4.442851 21 6 0 3.087119 7.561451 6.294307 22 6 0 2.307808 6.889503 7.353873 23 6 0 1.028225 5.482468 8.855858 24 6 0 1.325834 6.727912 9.335112 25 6 0 0.937917 7.282062 10.646763 26 6 0 0.400825 6.470001 11.652959 27 6 0 0.030643 7.006974 12.875353 28 6 0 0.199784 8.375836 13.111696 29 6 0 0.742283 9.196090 12.116933 30 6 0 1.107110 8.648731 10.896901 31 6 0 -0.180019 8.936408 14.377736 32 1 0 4.258693 5.613543 0.402076 33 1 0 5.981569 8.834207 2.400678 34 1 0 0.846879 6.508629 4.652019 35 1 0 -0.458139 10.489163 4.741539 36 1 0 3.722845 8.338657 6.706011 37 1 0 0.461608 4.693769 9.328522 38 1 0 0.278761 5.404584 11.491266 39 1 0 -0.383143 6.371498 13.650002 40 1 0 0.873954 10.256045 12.302652 41 1 0 1.528120 9.277132 10.121266 42 1 0 5.324964 8.165704 4.797617 43 1 0 5.599288 6.415121 4.949474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188264 0.000000 3 F 5.975440 5.283224 0.000000 4 O 2.854137 4.945061 4.232373 0.000000 5 H 3.744465 5.129976 4.330825 0.977819 0.000000 6 N 7.610541 7.060308 4.029697 4.811729 4.098833 7 N 5.594447 6.047176 4.020476 2.741236 1.921501 8 N 5.649319 6.218668 2.980149 2.945879 2.502913 9 N 2.566543 5.584883 5.341406 4.209857 5.164886 10 N 9.357858 11.604260 12.254020 11.762829 12.730158 11 C 6.846354 6.566765 4.474446 4.010248 3.149165 12 C 6.916845 6.822488 3.007254 4.245032 3.750444 13 C 4.691644 6.152125 2.793104 2.416593 2.487035 14 C 3.363027 4.918884 2.994751 1.376983 1.906824 15 C 3.710866 3.695760 2.425499 2.487009 2.939586 16 C 3.594728 2.338237 3.601586 2.814490 3.168224 17 C 4.682531 1.341278 3.989123 4.144483 4.399901 18 C 5.585232 2.406954 3.564017 5.056093 5.351224 19 C 5.789478 3.576356 2.343422 4.862339 5.128882 20 C 5.117117 4.062670 1.351057 3.806105 4.068681 21 C 2.869454 4.859081 3.272708 2.401445 3.208894 22 C 1.742937 4.996735 4.688751 2.912801 3.870840 23 C 1.715099 5.974698 7.074649 4.522549 5.441046 24 C 2.543793 6.103360 6.661309 4.951509 5.917025 25 C 3.990563 7.097300 7.702998 6.407599 7.375247 26 C 4.708875 8.058360 9.048232 7.373605 8.331924 27 C 6.083945 9.112279 10.084734 8.707709 9.671472 28 C 6.769448 9.317890 9.958195 9.179400 10.147340 29 C 6.299594 8.510485 8.758928 8.431548 9.386539 30 C 4.982653 7.372807 7.549971 7.046593 8.000629 31 C 8.200850 10.564989 11.211936 10.607808 11.575434 32 H 7.357632 6.845420 5.439125 4.589617 3.644749 33 H 7.422604 7.292379 2.747382 4.936510 4.594806 34 H 3.026740 2.593133 4.475456 2.434431 2.787935 35 H 6.189540 2.682105 4.492989 6.019796 6.367430 36 H 3.735856 5.601344 3.072258 3.328583 4.060265 37 H 2.447282 6.568815 8.109439 5.294497 6.158270 38 H 4.436491 8.158365 9.397692 7.228479 8.158802 39 H 6.782577 9.923739 11.105014 9.500530 10.454104 40 H 7.123271 8.922913 8.888378 9.048139 9.982954 41 H 4.915909 6.878396 6.613254 6.597475 7.520603 42 H 5.280920 6.500697 2.262617 3.352370 3.521169 43 H 4.705683 6.982319 3.837334 2.602952 2.706342 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192441 6.625573 6.152787 0.000000 10 N 15.692337 14.241991 13.681353 7.618071 0.000000 11 C 1.354169 1.321302 2.090209 7.821266 15.423188 12 C 1.321408 2.200126 1.341515 7.201620 14.609883 13 C 3.610147 2.432272 1.452610 4.906821 12.360039 14 C 4.482844 2.875961 2.439849 3.780512 11.382393 15 C 4.939982 3.754930 3.294237 3.592528 10.950817 16 C 5.567075 4.248882 4.218120 4.001537 11.076173 17 C 6.188484 5.228584 5.172279 4.759668 11.240705 18 C 6.480433 5.909425 5.551338 4.993086 11.045103 19 C 5.720279 5.397880 4.773890 4.965314 11.291172 20 C 4.790599 4.292760 3.550335 4.489878 11.404028 21 C 5.789296 4.341406 3.766946 2.407526 9.951617 22 C 7.091396 5.398176 5.049645 1.301142 8.877149 23 C 9.195604 7.255099 7.183474 2.306171 7.770790 24 C 9.307881 7.569484 7.258471 1.376669 6.866863 25 C 10.636338 8.983054 8.586958 2.458410 5.391225 26 C 11.812593 10.040205 9.744189 3.736387 4.832166 27 C 13.047343 11.342778 10.980911 4.875607 3.509407 28 C 13.224833 11.694980 11.193761 5.074081 2.595322 29 C 12.193019 10.809208 10.209122 4.227286 3.511382 30 C 10.866012 9.435918 8.869651 2.843747 4.834318 31 C 14.584263 13.101580 12.564418 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177887 33 H 2.148646 3.228253 2.129892 7.348143 14.530796 34 H 5.852624 4.211159 4.460655 4.124649 11.207261 35 H 7.527544 6.992509 6.631768 5.388696 10.715688 36 H 6.043914 4.889512 4.045176 2.564775 9.716917 37 H 10.054829 8.032594 8.076619 3.348709 7.733642 38 H 11.852787 9.950866 9.786039 4.090299 5.633828 39 H 13.956614 12.179340 11.879790 5.838752 3.489604 40 H 12.511725 11.286171 10.589266 4.860613 3.493036 41 H 10.090136 8.811855 8.149825 2.474760 5.651827 42 H 3.932297 3.306859 2.067297 4.960695 12.152957 43 H 4.154904 2.790463 2.084615 5.115232 12.454190 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480418 2.538600 0.000000 14 C 4.060500 3.615612 1.517735 0.000000 15 C 4.680104 4.131158 2.687282 1.565046 0.000000 16 C 5.075455 5.052065 3.896619 2.591108 1.482719 17 C 5.831904 5.770028 4.997903 3.828729 2.454723 18 C 6.420166 5.923874 5.313470 4.369764 2.813792 19 C 5.881004 5.002208 4.510768 3.882122 2.425409 20 C 4.915489 3.924129 3.181869 2.683270 1.472572 21 C 5.488516 4.801310 2.599126 1.471724 1.581685 22 C 6.617475 6.182515 3.884515 2.622741 2.681121 23 C 8.507605 8.410290 6.087722 4.796092 4.887172 24 C 8.803031 8.386441 6.042518 4.837523 4.723829 25 C 10.203486 9.658082 7.322821 6.191121 5.953931 26 C 11.288799 10.873997 8.488831 7.335708 7.193033 27 C 12.581058 12.067158 9.696179 8.585991 8.361249 28 C 12.892438 12.178984 9.888108 8.853131 8.484768 29 C 11.961972 11.113221 8.913072 7.937715 7.470567 30 C 10.597492 9.809891 7.586696 6.568780 6.139886 31 C 14.289509 13.516081 11.248621 10.248162 9.840660 32 H 1.080144 3.134436 4.462589 4.877958 5.452601 33 H 3.148549 1.079562 2.878650 4.062513 4.430603 34 H 5.123623 5.452605 4.160404 2.760439 2.221624 35 H 7.487890 6.977023 6.342144 5.359609 3.797975 36 H 5.964523 4.904587 2.758838 2.181700 2.211478 37 H 9.279815 9.333733 7.032216 5.737954 5.863564 38 H 11.218102 10.984351 8.576813 7.390360 7.387629 39 H 13.432860 13.002739 10.603264 9.479059 9.310620 40 H 12.389236 11.395574 9.305763 8.417700 7.852752 41 H 9.921512 9.004424 6.888203 5.944419 5.410449 42 H 4.144098 2.666176 1.086697 2.175199 2.895928 43 H 3.901878 3.177156 1.093293 2.121453 3.555315 16 17 18 19 20 16 C 0.000000 17 C 1.345941 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762585 2.373856 1.346869 0.000000 20 C 2.441977 2.733557 2.354444 1.332753 0.000000 21 C 2.640360 3.725772 4.038851 3.620593 2.644916 22 C 3.104033 4.127065 4.621776 4.560509 3.864023 23 C 4.749533 5.577987 6.285427 6.595012 6.128454 24 C 4.827564 5.531105 5.927086 6.117584 5.736724 25 C 6.067463 6.585207 6.785026 7.002109 6.782365 26 C 7.181387 7.699190 8.009201 8.322369 8.108964 27 C 8.371821 8.778000 8.951552 9.268331 9.156022 28 C 8.607174 8.896068 8.840891 9.080165 9.073054 29 C 7.711299 7.960572 7.756535 7.893741 7.915823 30 C 6.402024 6.755858 6.652726 6.765432 6.683986 31 C 9.965005 10.177979 10.037005 10.280925 10.346843 32 H 5.610263 6.297559 7.014804 6.626670 5.763089 33 H 5.521786 6.145635 6.050768 4.955905 3.930122 34 H 1.082012 2.111380 3.399329 3.844310 3.429380 35 H 3.304369 2.190445 1.088165 2.158681 3.326670 36 H 3.480040 4.378050 4.351417 3.677929 2.713056 37 H 5.576270 6.349160 7.144576 7.560264 7.137617 38 H 7.277397 7.885842 8.378555 8.743399 8.450244 39 H 9.256048 9.671948 9.916917 10.283923 10.163923 40 H 8.173574 8.320984 7.930330 7.992941 8.107810 41 H 5.810604 6.126826 5.869450 5.857256 5.793958 42 H 4.299660 5.241498 5.259009 4.250268 2.948854 43 H 4.684342 5.885560 6.293554 5.540435 4.214003 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888799 2.423436 0.000000 24 C 3.611565 2.217136 1.367255 0.000000 25 C 4.862201 3.588012 2.540480 1.475802 0.000000 26 C 6.092831 4.721728 3.031935 2.508900 1.400122 27 C 7.277338 5.973778 4.413120 3.780040 2.421865 28 C 7.448269 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518873 4.950491 3.764434 2.421399 30 C 5.127034 4.133958 3.767931 2.485271 1.399636 31 C 8.826467 7.727468 6.624251 5.707286 4.231643 32 H 6.315483 7.332224 9.050941 9.467978 10.897942 33 H 5.015786 6.466261 8.799950 8.613868 9.790072 34 H 2.970558 3.095059 4.331068 4.712625 6.045117 35 H 4.852983 5.237586 6.648601 6.199232 6.863392 36 H 1.085218 2.126524 4.476677 3.905423 4.939812 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288666 4.841491 2.741010 2.737984 2.161619 39 H 8.219790 6.866644 5.076037 4.654666 3.404962 40 H 6.946879 6.154670 5.889926 4.632301 3.404502 41 H 4.474332 3.737265 4.031207 2.675347 2.145878 42 H 2.759195 4.155281 6.490843 6.216843 7.364748 43 H 3.071423 4.103658 6.084759 6.131399 7.412089 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399375 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720880 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243893 13.624957 12.745103 11.370409 33 H 11.060691 12.184873 12.180520 11.044759 9.796967 34 H 7.015242 8.278757 8.687424 7.934628 6.606535 35 H 8.041096 8.861348 8.657861 7.583501 6.612540 36 H 6.244997 7.312080 7.310687 6.236747 4.949927 37 H 2.926040 4.256368 5.285696 5.303293 4.303280 38 H 1.084509 2.131881 3.385317 3.870637 3.400577 39 H 2.147670 1.084034 2.155678 3.405173 3.871203 40 H 3.870411 3.405235 2.155051 1.084128 2.148011 41 H 3.390703 3.870537 3.394037 2.146345 1.083396 42 H 8.609197 9.727400 9.769111 8.696841 7.431344 43 H 8.483144 9.704620 9.981028 9.093775 7.780782 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469430 4.163579 0.000000 34 H 10.076617 5.523013 6.069752 0.000000 35 H 9.764461 8.053019 7.048997 4.189957 0.000000 36 H 8.628153 6.888612 4.887054 3.979832 5.095533 37 H 6.626179 9.743986 9.777945 5.031086 7.448016 38 H 4.584318 11.783618 11.266016 6.951040 8.482616 39 H 2.673877 14.058047 13.157576 9.082701 9.814352 40 H 2.675496 13.214877 11.232027 8.519157 7.681097 41 H 4.599063 10.739672 8.923949 6.167767 5.861374 42 H 11.075988 5.193385 2.573586 4.777064 6.232646 43 H 11.342372 4.808176 3.534753 4.762626 7.302977 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585526 2.283890 0.000000 39 H 8.303485 4.712067 2.456254 0.000000 40 H 6.566197 6.320949 4.954723 4.299459 0.000000 41 H 4.166715 4.772118 4.293533 4.954555 2.478840 42 H 2.497732 7.499044 8.825694 10.684867 8.972544 43 H 3.210366 6.966696 8.492598 10.558909 9.547287 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177251 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241897 0.0642012 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2925646855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2584694850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000083 -0.000054 0.000039 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1989 749. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000929 -0.000000284 0.000000012 2 9 -0.000000255 -0.000001953 -0.000000047 3 9 -0.000001251 0.000000781 0.000000051 4 8 0.000000857 0.000000554 -0.000000098 5 1 0.000001088 0.000000305 0.000000018 6 7 -0.000000009 0.000001554 -0.000000426 7 7 0.000000977 0.000000996 0.000000082 8 7 0.000000105 0.000001288 -0.000000028 9 7 -0.000000099 -0.000000010 0.000000067 10 7 -0.000000792 -0.000001100 -0.000000145 11 6 0.000000499 0.000001094 0.000000396 12 6 -0.000000183 0.000001276 0.000000328 13 6 -0.000000080 0.000001299 -0.000000061 14 6 0.000000519 0.000001262 0.000000090 15 6 -0.000000172 -0.000000275 -0.000000361 16 6 -0.000000233 -0.000000458 0.000000038 17 6 -0.000000648 -0.000000650 -0.000000033 18 6 -0.000000893 -0.000001514 -0.000000188 19 6 -0.000001398 0.000000018 -0.000000129 20 6 -0.000000867 0.000000343 0.000000034 21 6 0.000000068 0.000000202 0.000000438 22 6 0.000000677 -0.000000010 0.000000084 23 6 0.000001331 -0.000000247 -0.000000130 24 6 0.000000568 -0.000000329 0.000000013 25 6 0.000000135 -0.000000303 0.000000102 26 6 0.000000929 -0.000000625 -0.000000189 27 6 0.000000329 -0.000000240 0.000000236 28 6 -0.000000310 -0.000001053 -0.000000165 29 6 -0.000000902 -0.000000729 0.000000402 30 6 -0.000000747 -0.000000906 -0.000000309 31 6 -0.000000707 -0.000001003 0.000000231 32 1 0.000000944 0.000000842 -0.000000147 33 1 -0.000000678 0.000002050 -0.000000040 34 1 0.000000492 -0.000001197 0.000000035 35 1 -0.000001498 -0.000001359 -0.000000027 36 1 -0.000000364 0.000000950 -0.000000062 37 1 0.000001373 -0.000000918 0.000000184 38 1 0.000001192 -0.000001044 -0.000000038 39 1 0.000000657 -0.000001102 0.000000113 40 1 -0.000001318 -0.000000477 -0.000000032 41 1 -0.000000695 -0.000000181 -0.000000215 42 1 -0.000000358 0.000001637 -0.000000033 43 1 0.000000788 0.000001516 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000129 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 147 210 DE= 1.19D-10 DEPred=-6.05D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00302 0.00346 0.00661 0.01072 0.01350 Eigenvalues --- 0.01384 0.01579 0.01589 0.01778 0.01834 Eigenvalues --- 0.01908 0.01960 0.02051 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02224 0.02252 0.02306 0.02383 0.02431 Eigenvalues --- 0.02482 0.02536 0.02641 0.02687 0.03153 Eigenvalues --- 0.03657 0.04291 0.04914 0.05550 0.05632 Eigenvalues --- 0.05890 0.06270 0.06757 0.06967 0.07428 Eigenvalues --- 0.08234 0.08841 0.09333 0.10641 0.12374 Eigenvalues --- 0.13223 0.15410 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16100 0.16260 Eigenvalues --- 0.16877 0.17621 0.19519 0.21169 0.21492 Eigenvalues --- 0.22018 0.22620 0.22920 0.23664 0.23902 Eigenvalues --- 0.24045 0.24752 0.24825 0.24995 0.25037 Eigenvalues --- 0.25742 0.25980 0.26014 0.27274 0.28032 Eigenvalues --- 0.29713 0.30249 0.31092 0.32243 0.33184 Eigenvalues --- 0.33477 0.33893 0.34450 0.34980 0.35039 Eigenvalues --- 0.35214 0.35341 0.35397 0.35423 0.35459 Eigenvalues --- 0.35536 0.35620 0.35672 0.35925 0.36051 Eigenvalues --- 0.36107 0.36670 0.38110 0.41234 0.42563 Eigenvalues --- 0.42695 0.44313 0.44921 0.45903 0.46639 Eigenvalues --- 0.47537 0.47791 0.48422 0.49914 0.50510 Eigenvalues --- 0.51937 0.52445 0.52841 0.53572 0.54611 Eigenvalues --- 0.56234 0.56779 0.58351 0.60304 0.61756 Eigenvalues --- 0.64333 0.69126 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.70495344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47070 0.52930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78116 0.00000 -0.00000 -0.00000 -0.00000 2.78116 R23 2.80193 0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00906 D92 -3.11953 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.014099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678219 5.265767 7.283576 2 9 0 -1.111029 8.030015 3.892853 3 9 0 3.897576 9.709766 3.962272 4 8 0 3.114824 5.645532 4.846758 5 1 0 3.305221 5.419893 3.914575 6 7 0 5.271693 7.433078 0.934561 7 7 0 4.407509 6.016296 2.458059 8 7 0 4.979571 7.079154 3.073161 9 7 0 2.051292 7.512389 8.467067 10 7 0 -0.486830 9.388479 15.400552 11 6 0 4.606356 6.279136 1.178523 12 6 0 5.483543 7.910198 2.148479 13 6 0 4.950068 7.183755 4.521699 14 6 0 3.545551 6.938744 5.042102 15 6 0 2.435123 8.036276 4.933716 16 6 0 1.072689 7.564833 4.587354 17 6 0 0.123239 8.443645 4.216146 18 6 0 0.363703 9.863866 4.398403 19 6 0 1.651385 10.255468 4.347572 20 6 0 2.672411 9.404197 4.442847 21 6 0 3.087095 7.561456 6.294308 22 6 0 2.307779 6.889511 7.353870 23 6 0 1.028173 5.482487 8.855847 24 6 0 1.325810 6.727921 9.335111 25 6 0 0.937911 7.282065 10.646771 26 6 0 0.400838 6.469999 11.652972 27 6 0 0.030674 7.006966 12.875374 28 6 0 0.199817 8.375826 13.111721 29 6 0 0.742299 9.196086 12.116952 30 6 0 1.107106 8.648733 10.896911 31 6 0 -0.179965 8.936392 14.377770 32 1 0 4.258720 5.613542 0.402092 33 1 0 5.981550 8.834226 2.400703 34 1 0 0.846883 6.508621 4.651981 35 1 0 -0.458156 10.489149 4.741438 36 1 0 3.722814 8.338667 6.706014 37 1 0 0.461542 4.693795 9.328506 38 1 0 0.278776 5.404581 11.491275 39 1 0 -0.383097 6.371486 13.650028 40 1 0 0.873972 10.256040 12.302674 41 1 0 1.528104 9.277138 10.121272 42 1 0 5.324961 8.165703 4.797641 43 1 0 5.599281 6.415119 4.949497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975427 5.283229 0.000000 4 O 2.854143 4.945050 4.232376 0.000000 5 H 3.744470 5.129958 4.330839 0.977819 0.000000 6 N 7.610537 7.060239 4.029707 4.811724 4.098830 7 N 5.594455 6.047145 4.020498 2.741238 1.921503 8 N 5.649326 6.218636 2.980159 2.945878 2.502912 9 N 2.566544 5.584948 5.341386 4.209856 5.164887 10 N 9.357858 11.604404 12.253999 11.762828 12.730160 11 C 6.846355 6.566709 4.474466 4.010246 3.149164 12 C 6.916844 6.822432 3.007255 4.245027 3.750440 13 C 4.691656 6.152114 2.793103 2.416592 2.487032 14 C 3.363032 4.918880 2.994748 1.376983 1.906826 15 C 3.710858 3.695759 2.425498 2.487008 2.939587 16 C 3.594716 2.338237 3.601590 2.814484 3.168217 17 C 4.682520 1.341278 3.989127 4.144476 4.399889 18 C 5.585220 2.406954 3.564017 5.056088 5.351215 19 C 5.789469 3.576358 2.343421 4.862339 5.128883 20 C 5.117105 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859092 3.272691 2.401444 3.208893 22 C 1.742937 4.996762 4.688734 2.912801 3.870841 23 C 1.715099 5.974730 7.074633 4.522553 5.441050 24 C 2.543793 6.103426 6.661290 4.951510 5.917027 25 C 3.990563 7.097393 7.702978 6.407600 7.375249 26 C 4.708875 8.058464 9.048212 7.373602 8.331923 27 C 6.083945 9.112399 10.084714 8.707707 9.671472 28 C 6.769447 9.318016 9.958174 9.179400 10.147342 29 C 6.299594 8.510603 8.758907 8.431549 9.386543 30 C 4.982653 7.372908 7.549950 7.046595 8.000633 31 C 8.200850 10.565126 11.211916 10.607807 11.575437 32 H 7.357632 6.845361 5.439150 4.589617 3.644750 33 H 7.422600 7.292321 2.747365 4.936503 4.594802 34 H 3.026730 2.593132 4.475462 2.434423 2.787924 35 H 6.189530 2.682104 4.492988 6.019792 6.367422 36 H 3.735861 5.601355 3.072226 3.328582 4.060265 37 H 2.447283 6.568840 8.109424 5.294503 6.158276 38 H 4.436490 8.158461 9.397671 7.228474 8.158798 39 H 6.782577 9.923863 11.104994 9.500527 10.454102 40 H 7.123271 8.923032 8.888358 9.048142 9.982960 41 H 4.915908 6.878484 6.613233 6.597479 7.520609 42 H 5.280930 6.500694 2.262608 3.352369 3.521168 43 H 4.705705 6.982309 3.837331 2.602949 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625574 6.152782 0.000000 10 N 15.692325 14.241991 13.681341 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423186 12 C 1.321408 2.200126 1.341515 7.201608 14.609864 13 C 3.610147 2.432271 1.452609 4.906814 12.360021 14 C 4.482837 2.875963 2.439847 3.780511 11.382389 15 C 4.939961 3.754930 3.294231 3.592541 10.950841 16 C 5.567036 4.248869 4.218103 4.001573 11.076238 17 C 6.188427 5.228562 5.172254 4.759721 11.240811 18 C 6.480378 5.909408 5.551317 4.993137 11.045210 19 C 5.720241 5.397875 4.773878 4.965344 11.291236 20 C 4.790579 4.292764 3.550332 4.489886 11.404050 21 C 5.789286 4.341408 3.766944 2.407525 9.951615 22 C 7.091388 5.398179 5.049644 1.301142 8.877149 23 C 9.195599 7.255105 7.183477 2.306171 7.770790 24 C 9.307872 7.569487 7.258468 1.376669 6.866863 25 C 10.636329 8.983055 8.586952 2.458409 5.391225 26 C 11.812582 10.040204 9.744179 3.736385 4.832167 27 C 13.047332 11.342776 10.980900 4.875605 3.509407 28 C 13.224822 11.694981 11.193752 5.074081 2.595322 29 C 12.193010 10.809212 10.209115 4.227288 3.511381 30 C 10.866003 9.435922 8.869647 2.843749 4.834318 31 C 14.584252 13.101580 12.564407 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177892 33 H 2.148646 3.228253 2.129892 7.348125 14.530767 34 H 5.852587 4.211145 4.460638 4.124686 11.207326 35 H 7.527486 6.992491 6.631749 5.388760 10.715830 36 H 6.043905 4.889514 4.045174 2.564766 9.716902 37 H 10.054826 8.032602 8.076624 3.348709 7.733642 38 H 11.852773 9.950861 9.786026 4.090294 5.633830 39 H 13.956601 12.179336 11.879777 5.838750 3.489605 40 H 12.511717 11.286176 10.589261 4.860616 3.493035 41 H 10.090127 8.811861 8.149824 2.474764 5.651827 42 H 3.932298 3.306859 2.067297 4.960686 12.152934 43 H 4.154908 2.790456 2.084614 5.115225 12.454163 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615604 1.517734 0.000000 15 C 4.680093 4.131139 2.687284 1.565047 0.000000 16 C 5.075426 5.052032 3.896614 2.591106 1.482718 17 C 5.831860 5.769981 4.997895 3.828726 2.454723 18 C 6.420127 5.923828 5.313467 4.369764 2.813792 19 C 5.880982 5.002173 4.510770 3.882125 2.425412 20 C 4.915482 3.924108 3.181871 2.683270 1.472572 21 C 5.488512 4.801301 2.599129 1.471724 1.581686 22 C 6.617471 6.182506 3.884516 2.622742 2.681125 23 C 8.507605 8.410285 6.087726 4.796095 4.887173 24 C 8.803030 8.386430 6.042513 4.837523 4.723839 25 C 10.203484 9.658069 7.322812 6.191120 5.953946 26 C 11.288795 10.873981 8.488816 7.335703 7.193049 27 C 12.581055 12.067141 9.696163 8.585987 8.361267 28 C 12.892436 12.178968 9.888093 8.853129 8.484790 29 C 11.961972 11.113207 8.913062 7.937715 7.470589 30 C 10.597492 9.809879 7.586689 6.568780 6.139905 31 C 14.289507 13.516063 11.248605 10.248159 9.840684 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878651 4.062502 4.430577 34 H 5.123594 5.452574 4.160398 2.760437 2.221624 35 H 7.487848 6.976978 6.342145 5.359612 3.797976 36 H 5.964518 4.904578 2.758842 2.181699 2.211477 37 H 9.279817 9.333731 7.032223 5.737958 5.863563 38 H 11.218095 10.984333 8.576795 7.390353 7.387641 39 H 13.432856 13.002720 10.603245 9.479053 9.310638 40 H 12.389237 11.395561 9.305754 8.417701 7.852776 41 H 9.921513 9.004413 6.888200 5.944421 5.410468 42 H 4.144098 2.666176 1.086697 2.175199 2.895933 43 H 3.901876 3.177162 1.093293 2.121453 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354443 1.332754 0.000000 21 C 2.640366 3.725782 4.038862 3.620600 2.644914 22 C 3.104049 4.127088 4.621796 4.560521 3.864022 23 C 4.749545 5.578009 6.285444 6.595020 6.128450 24 C 4.827597 5.531156 5.927131 6.117609 5.736728 25 C 6.067508 6.585278 6.785094 7.002148 6.782375 26 C 7.181435 7.699267 8.009275 8.322411 8.108975 27 C 8.371875 8.778089 8.951638 9.268381 9.156037 28 C 8.607232 8.896163 8.840985 9.080221 9.073073 29 C 7.711355 7.960662 7.756627 7.893795 7.915841 30 C 6.402073 6.755936 6.652804 6.765478 6.684000 31 C 9.965068 10.178081 10.037108 10.280987 10.346864 32 H 5.610236 6.297515 7.014764 6.626650 5.763085 33 H 5.521749 6.145583 6.050716 4.955861 3.930091 34 H 1.082012 2.111381 3.399328 3.844314 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378059 4.351428 3.677933 2.713048 37 H 5.576278 6.349176 7.144586 7.560267 7.137611 38 H 7.277439 7.885912 8.378620 8.743435 8.450252 39 H 9.256103 9.672039 9.917005 10.283974 10.163939 40 H 8.173631 8.321076 7.930427 7.992999 8.107830 41 H 5.810649 6.126897 5.869523 5.857298 5.793971 42 H 4.299661 5.241497 5.259013 4.250275 2.948859 43 H 4.684338 5.885554 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092827 4.721726 3.031936 2.508899 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332222 9.050944 9.467979 10.897944 33 H 5.015772 6.466249 8.799941 8.613852 9.790052 34 H 2.970564 3.095076 4.331086 4.712661 6.045164 35 H 4.852999 5.237614 6.648624 6.199291 6.863480 36 H 1.085218 2.126522 4.476676 3.905417 4.939803 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288659 4.841486 2.741012 2.737983 2.161618 39 H 8.219785 6.866642 5.076039 4.654666 3.404963 40 H 6.946881 6.154672 5.889924 4.632301 3.404502 41 H 4.474335 3.737268 4.031204 2.675347 2.145878 42 H 2.759197 4.155281 6.490845 6.216837 7.364736 43 H 3.071430 4.103662 6.084767 6.131396 7.412077 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624962 12.745109 11.370413 33 H 11.060669 12.184848 12.180495 11.044736 9.796947 34 H 7.015292 8.278813 8.687483 7.934684 6.606584 35 H 8.041191 8.861461 8.657985 7.583622 6.612642 36 H 6.244985 7.312067 7.310674 6.236737 4.949918 37 H 2.926043 4.256370 5.285695 5.303289 4.303276 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609179 9.727379 9.769092 8.696827 7.431333 43 H 8.483124 9.704596 9.981006 9.093760 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469404 4.163579 0.000000 34 H 10.076680 5.522984 6.069719 0.000000 35 H 9.764597 8.052974 7.048944 4.189957 0.000000 36 H 8.628140 6.888610 4.887041 3.979837 5.095551 37 H 6.626178 9.743991 9.777939 5.031100 7.448031 38 H 4.584319 11.783616 11.265993 6.951086 8.482701 39 H 2.673876 14.058049 13.157550 9.082759 9.814467 40 H 2.675496 13.214884 11.232005 8.519213 7.681224 41 H 4.599063 10.739677 8.923930 6.167811 5.861469 42 H 11.075967 5.193386 2.573586 4.777062 6.232656 43 H 11.342347 4.808172 3.534764 4.762619 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585513 2.283899 0.000000 39 H 8.303471 4.712071 2.456256 0.000000 40 H 6.566187 6.320945 4.954723 4.299459 0.000000 41 H 4.166709 4.772113 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825673 10.684844 8.972532 43 H 3.210377 6.966709 8.492574 10.558882 9.547274 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177248 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241883 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917981028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577029082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000042 0.000027 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2486 2404. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3336 1192. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001168 -0.000000229 0.000000073 2 9 -0.000000231 -0.000001813 -0.000000001 3 9 -0.000001165 0.000000798 -0.000000031 4 8 0.000000940 0.000000434 0.000000042 5 1 0.000001081 0.000000451 0.000000028 6 7 0.000000022 0.000001452 -0.000000139 7 7 0.000000816 0.000001037 0.000000047 8 7 0.000000206 0.000001293 -0.000000038 9 7 -0.000000007 0.000000011 -0.000000011 10 7 -0.000000848 -0.000001103 -0.000000061 11 6 0.000000586 0.000001076 0.000000116 12 6 -0.000000213 0.000001506 0.000000083 13 6 0.000000121 0.000001341 0.000000009 14 6 0.000000386 0.000000870 0.000000034 15 6 -0.000000198 -0.000000040 -0.000000097 16 6 -0.000000123 -0.000000584 -0.000000002 17 6 -0.000000509 -0.000001064 -0.000000005 18 6 -0.000001048 -0.000001091 -0.000000098 19 6 -0.000001482 -0.000000246 -0.000000090 20 6 -0.000000905 0.000000215 -0.000000056 21 6 0.000000011 0.000000382 0.000000101 22 6 0.000000448 0.000000052 0.000000021 23 6 0.000001174 -0.000000482 0.000000025 24 6 0.000000475 -0.000000363 0.000000026 25 6 0.000000183 -0.000000463 0.000000043 26 6 0.000000672 -0.000000744 0.000000025 27 6 0.000000356 -0.000000727 0.000000077 28 6 -0.000000348 -0.000000872 -0.000000030 29 6 -0.000000826 -0.000000633 0.000000095 30 6 -0.000000557 -0.000000509 -0.000000079 31 6 -0.000000622 -0.000001005 0.000000000 32 1 0.000000956 0.000000875 -0.000000011 33 1 -0.000000669 0.000001875 -0.000000071 34 1 0.000000536 -0.000000848 0.000000047 35 1 -0.000001518 -0.000001391 -0.000000043 36 1 -0.000000389 0.000000836 -0.000000052 37 1 0.000001480 -0.000000830 0.000000127 38 1 0.000001171 -0.000000885 0.000000049 39 1 0.000000672 -0.000001109 0.000000061 40 1 -0.000001319 -0.000000497 -0.000000067 41 1 -0.000000795 -0.000000218 -0.000000087 42 1 -0.000000324 0.000001570 -0.000000043 43 1 0.000000636 0.000001670 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 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 0.000000128 RMS 0.000000031 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 147 211 DE= -1.03D-10 DEPred=-5.01D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00284 0.00346 0.00659 0.01071 0.01350 Eigenvalues --- 0.01381 0.01578 0.01591 0.01778 0.01834 Eigenvalues --- 0.01907 0.01960 0.02050 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02224 0.02252 0.02306 0.02383 0.02433 Eigenvalues --- 0.02481 0.02536 0.02641 0.02688 0.03153 Eigenvalues --- 0.03658 0.04283 0.04911 0.05548 0.05632 Eigenvalues --- 0.05890 0.06270 0.06755 0.06967 0.07428 Eigenvalues --- 0.08234 0.08844 0.09335 0.10641 0.12376 Eigenvalues --- 0.13224 0.15411 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16102 0.16259 Eigenvalues --- 0.16880 0.17622 0.19520 0.21168 0.21491 Eigenvalues --- 0.22018 0.22619 0.22921 0.23665 0.23902 Eigenvalues --- 0.24043 0.24752 0.24825 0.24994 0.25037 Eigenvalues --- 0.25737 0.25980 0.26019 0.27272 0.28031 Eigenvalues --- 0.29718 0.30251 0.31092 0.32243 0.33184 Eigenvalues --- 0.33475 0.33893 0.34449 0.34980 0.35040 Eigenvalues --- 0.35214 0.35341 0.35397 0.35422 0.35459 Eigenvalues --- 0.35533 0.35620 0.35672 0.35922 0.36051 Eigenvalues --- 0.36108 0.36669 0.38117 0.41237 0.42563 Eigenvalues --- 0.42697 0.44301 0.44925 0.45902 0.46639 Eigenvalues --- 0.47541 0.47788 0.48423 0.49917 0.50509 Eigenvalues --- 0.51936 0.52440 0.52834 0.53584 0.54609 Eigenvalues --- 0.56255 0.56788 0.58358 0.60338 0.61774 Eigenvalues --- 0.64334 0.69130 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.63374175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83618595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86612 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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-0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000008 0.000004 NO Predicted change in Energy=-1.741944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678208 5.265771 7.283573 2 9 0 -1.111024 8.030009 3.892827 3 9 0 3.897580 9.709768 3.962284 4 8 0 3.114822 5.645533 4.846760 5 1 0 3.305222 5.419893 3.914578 6 7 0 5.271691 7.433082 0.934566 7 7 0 4.407512 6.016296 2.458063 8 7 0 4.979571 7.079154 3.073166 9 7 0 2.051288 7.512391 8.467067 10 7 0 -0.486816 9.388475 15.400561 11 6 0 4.606358 6.279138 1.178527 12 6 0 5.483541 7.910201 2.148484 13 6 0 4.950067 7.183755 4.521704 14 6 0 3.545550 6.938745 5.042104 15 6 0 2.435122 8.036276 4.933714 16 6 0 1.072690 7.564832 4.587345 17 6 0 0.123242 8.443641 4.216129 18 6 0 0.363703 9.863863 4.398385 19 6 0 1.651384 10.255467 4.347562 20 6 0 2.672410 9.404198 4.442846 21 6 0 3.087090 7.561457 6.294308 22 6 0 2.307772 6.889512 7.353870 23 6 0 1.028164 5.482491 8.855845 24 6 0 1.325805 6.727923 9.335111 25 6 0 0.937910 7.282066 10.646773 26 6 0 0.400840 6.469998 11.652975 27 6 0 0.030680 7.006964 12.875379 28 6 0 0.199824 8.375824 13.111726 29 6 0 0.742303 9.196085 12.116957 30 6 0 1.107105 8.648734 10.896914 31 6 0 -0.179954 8.936389 14.377778 32 1 0 4.258723 5.613543 0.402095 33 1 0 5.981545 8.834230 2.400709 34 1 0 0.846884 6.508619 4.651972 35 1 0 -0.458160 10.489146 4.741411 36 1 0 3.722807 8.338670 6.706015 37 1 0 0.461530 4.693800 9.328504 38 1 0 0.278779 5.404581 11.491277 39 1 0 -0.383089 6.371484 13.650033 40 1 0 0.873977 10.256039 12.302680 41 1 0 1.528102 9.277139 10.121274 42 1 0 5.324961 8.165702 4.797647 43 1 0 5.599279 6.415117 4.949501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188255 0.000000 3 F 5.975424 5.283231 0.000000 4 O 2.854144 4.945047 4.232377 0.000000 5 H 3.744470 5.129952 4.330842 0.977819 0.000000 6 N 7.610536 7.060219 4.029709 4.811723 4.098830 7 N 5.594456 6.047134 4.020504 2.741239 1.921504 8 N 5.649327 6.218627 2.980162 2.945878 2.502912 9 N 2.566544 5.584964 5.341380 4.209856 5.164887 10 N 9.357858 11.604439 12.253993 11.762827 12.730160 11 C 6.846354 6.566691 4.474471 4.010246 3.149164 12 C 6.916843 6.822417 3.007255 4.245026 3.750440 13 C 4.691658 6.152110 2.793102 2.416591 2.487032 14 C 3.363033 4.918879 2.994746 1.376983 1.906826 15 C 3.710856 3.695759 2.425497 2.487007 2.939587 16 C 3.594715 2.338236 3.601591 2.814482 3.168214 17 C 4.682520 1.341278 3.989128 4.144473 4.399885 18 C 5.585220 2.406954 3.564017 5.056086 5.351212 19 C 5.789469 3.576359 2.343421 4.862339 5.128882 20 C 5.117103 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859095 3.272686 2.401443 3.208893 22 C 1.742937 4.996771 4.688730 2.912801 3.870841 23 C 1.715099 5.974740 7.074628 4.522553 5.441051 24 C 2.543793 6.103443 6.661284 4.951509 5.917027 25 C 3.990563 7.097417 7.702972 6.407599 7.375249 26 C 4.708875 8.058490 9.048206 7.373601 8.331923 27 C 6.083945 9.112428 10.084707 8.707706 9.671472 28 C 6.769447 9.318048 9.958168 9.179399 10.147343 29 C 6.299594 8.510632 8.758901 8.431550 9.386544 30 C 4.982653 7.372934 7.549943 7.046595 8.000634 31 C 8.200850 10.565160 11.211909 10.607807 11.575437 32 H 7.357632 6.845341 5.439156 4.589617 3.644750 33 H 7.422599 7.292306 2.747361 4.936502 4.594802 34 H 3.026730 2.593132 4.475463 2.434421 2.787920 35 H 6.189531 2.682103 4.492988 6.019791 6.367419 36 H 3.735862 5.601358 3.072217 3.328582 4.060266 37 H 2.447283 6.568850 8.109419 5.294504 6.158277 38 H 4.436490 8.158484 9.397665 7.228472 8.158797 39 H 6.782577 9.923893 11.104988 9.500526 10.454101 40 H 7.123271 8.923063 8.888352 9.048143 9.982961 41 H 4.915908 6.878508 6.613226 6.597480 7.520610 42 H 5.280932 6.500693 2.262606 3.352369 3.521168 43 H 4.705708 6.982306 3.837330 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625574 6.152781 0.000000 10 N 15.692322 14.241991 13.681338 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423185 12 C 1.321408 2.200126 1.341515 7.201605 14.609860 13 C 3.610147 2.432271 1.452609 4.906813 12.360017 14 C 4.482835 2.875963 2.439847 3.780510 11.382388 15 C 4.939955 3.754929 3.294229 3.592544 10.950847 16 C 5.567025 4.248864 4.218097 4.001581 11.076252 17 C 6.188410 5.228554 5.172246 4.759734 11.240836 18 C 6.480362 5.909401 5.551310 4.993150 11.045237 19 C 5.720229 5.397872 4.773875 4.965352 11.291252 20 C 4.790573 4.292764 3.550330 4.489887 11.404055 21 C 5.789283 4.341408 3.766943 2.407524 9.951614 22 C 7.091385 5.398179 5.049643 1.301142 8.877149 23 C 9.195597 7.255106 7.183477 2.306171 7.770790 24 C 9.307870 7.569487 7.258467 1.376669 6.866863 25 C 10.636326 8.983055 8.586951 2.458409 5.391225 26 C 11.812579 10.040203 9.744176 3.736384 4.832167 27 C 13.047329 11.342775 10.980898 4.875605 3.509407 28 C 13.224819 11.694980 11.193750 5.074081 2.595322 29 C 12.193007 10.809212 10.209114 4.227288 3.511381 30 C 10.866001 9.435922 8.869646 2.843750 4.834318 31 C 14.584249 13.101580 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177893 33 H 2.148647 3.228254 2.129892 7.348121 14.530761 34 H 5.852578 4.211139 4.460633 4.124694 11.207340 35 H 7.527469 6.992484 6.631742 5.388777 10.715865 36 H 6.043903 4.889514 4.045174 2.564765 9.716900 37 H 10.054825 8.032604 8.076624 3.348709 7.733641 38 H 11.852770 9.950859 9.786023 4.090293 5.633830 39 H 13.956598 12.179335 11.879774 5.838749 3.489605 40 H 12.511714 11.286176 10.589260 4.860616 3.493034 41 H 10.090125 8.811862 8.149823 2.474765 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152930 43 H 4.154909 2.790454 2.084614 5.115224 12.454158 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615602 1.517734 0.000000 15 C 4.680089 4.131133 2.687284 1.565047 0.000000 16 C 5.075417 5.052023 3.896612 2.591105 1.482718 17 C 5.831846 5.769967 4.997893 3.828726 2.454723 18 C 6.420114 5.923815 5.313466 4.369764 2.813792 19 C 5.880973 5.002164 4.510771 3.882126 2.425413 20 C 4.915479 3.924102 3.181871 2.683270 1.472572 21 C 5.488510 4.801298 2.599129 1.471724 1.581686 22 C 6.617470 6.182504 3.884516 2.622742 2.681126 23 C 8.507605 8.410283 6.087726 4.796095 4.887173 24 C 8.803028 8.386428 6.042513 4.837522 4.723841 25 C 10.203482 9.658065 7.322810 6.191119 5.953950 26 C 11.288794 10.873977 8.488813 7.335702 7.193052 27 C 12.581053 12.067137 9.696160 8.585985 8.361271 28 C 12.892435 12.178964 9.888090 8.853128 8.484794 29 C 11.961972 11.113204 8.913060 7.937715 7.470594 30 C 10.597491 9.809875 7.586688 6.568780 6.139910 31 C 14.289506 13.516059 11.248602 10.248158 9.840689 32 H 1.080144 3.134436 4.462588 4.877956 5.452588 33 H 3.148550 1.079562 2.878651 4.062500 4.430571 34 H 5.123586 5.452566 4.160396 2.760436 2.221624 35 H 7.487834 6.976965 6.342145 5.359613 3.797977 36 H 5.964517 4.904576 2.758843 2.181698 2.211476 37 H 9.279817 9.333730 7.032223 5.737959 5.863564 38 H 11.218093 10.984329 8.576792 7.390351 7.387643 39 H 13.432854 13.002716 10.603242 9.479051 9.310642 40 H 12.389237 11.395558 9.305753 8.417701 7.852782 41 H 9.921512 9.004410 6.888200 5.944422 5.410472 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177164 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725785 4.038865 3.620602 2.644913 22 C 3.104053 4.127094 4.621803 4.560525 3.864021 23 C 4.749550 5.578016 6.285450 6.595023 6.128450 24 C 4.827605 5.531169 5.927144 6.117616 5.736729 25 C 6.067519 6.585296 6.785112 7.002158 6.782377 26 C 7.181446 7.699286 8.009293 8.322421 8.108978 27 C 8.371888 8.778110 8.951659 9.268393 9.156040 28 C 8.607246 8.896186 8.841009 9.080235 9.073077 29 C 7.711368 7.960684 7.756651 7.893809 7.915846 30 C 6.402085 6.755956 6.652825 6.765490 6.684004 31 C 9.965082 10.178106 10.037134 10.281002 10.346869 32 H 5.610227 6.297500 7.014750 6.626641 5.763082 33 H 5.521740 6.145570 6.050702 4.955849 3.930084 34 H 1.082012 2.111381 3.399328 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480045 4.378061 4.351431 3.677935 2.713046 37 H 5.576282 6.349183 7.144592 7.560269 7.137611 38 H 7.277449 7.885928 8.378636 8.743444 8.450254 39 H 9.256116 9.672060 9.917026 10.283987 10.163942 40 H 8.173645 8.321099 7.930452 7.993014 8.107835 41 H 5.810660 6.126915 5.869543 5.857310 5.793974 42 H 4.299661 5.241498 5.259015 4.250278 2.948861 43 H 4.684337 5.885552 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031936 2.508899 1.400122 27 C 7.277334 5.973777 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950489 3.764434 2.421399 30 C 5.127035 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467979 10.897944 33 H 5.015769 6.466245 8.799939 8.613848 9.790048 34 H 2.970565 3.095081 4.331091 4.712669 6.045175 35 H 4.853003 5.237622 6.648633 6.199307 6.863503 36 H 1.085218 2.126522 4.476676 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288657 4.841485 2.741012 2.737983 2.161618 39 H 8.219785 6.866641 5.076039 4.654666 3.404962 40 H 6.946882 6.154672 5.889924 4.632301 3.404502 41 H 4.474335 3.737269 4.031203 2.675347 2.145878 42 H 2.759198 4.155281 6.490844 6.216835 7.364733 43 H 3.071432 4.103663 6.084769 6.131395 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624962 12.745109 11.370413 33 H 11.060664 12.184843 12.180490 11.044731 9.796942 34 H 7.015303 8.278825 8.687496 7.934697 6.606596 35 H 8.041215 8.861489 8.658016 7.583653 6.612669 36 H 6.244983 7.312064 7.310672 6.236735 4.949916 37 H 2.926043 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609175 9.727375 9.769089 8.696824 7.431331 43 H 8.483121 9.704592 9.981002 9.093757 7.780770 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469398 4.163579 0.000000 34 H 10.076693 5.522976 6.069711 0.000000 35 H 9.764631 8.052959 7.048931 4.189956 0.000000 36 H 8.628137 6.888608 4.887038 3.979838 5.095557 37 H 6.626177 9.743991 9.777937 5.031104 7.448038 38 H 4.584320 11.783615 11.265987 6.951096 8.482722 39 H 2.673876 14.058049 13.157544 9.082771 9.814495 40 H 2.675496 13.214885 11.232000 8.519226 7.681257 41 H 4.599063 10.739677 8.923926 6.167822 5.861495 42 H 11.075962 5.193386 2.573586 4.777062 6.232659 43 H 11.342343 4.808171 3.534766 4.762617 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585510 2.283900 0.000000 39 H 8.303468 4.712072 2.456256 0.000000 40 H 6.566186 6.320944 4.954723 4.299458 0.000000 41 H 4.166707 4.772112 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825669 10.684839 8.972529 43 H 3.210380 6.966710 8.492570 10.558877 9.547272 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916556217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575604272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2149 375. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001180 -0.000000280 0.000000094 2 9 -0.000000163 -0.000001754 0.000000072 3 9 -0.000001098 0.000000793 -0.000000121 4 8 0.000000961 0.000000385 0.000000077 5 1 0.000001088 0.000000510 0.000000037 6 7 0.000000011 0.000001409 -0.000000026 7 7 0.000000757 0.000001006 0.000000016 8 7 0.000000212 0.000001317 0.000000009 9 7 0.000000038 0.000000012 0.000000088 10 7 -0.000000854 -0.000001114 -0.000000069 11 6 0.000000624 0.000001109 0.000000023 12 6 -0.000000181 0.000001559 -0.000000056 13 6 0.000000188 0.000001346 -0.000000017 14 6 0.000000396 0.000000686 -0.000000045 15 6 -0.000000175 -0.000000002 0.000000005 16 6 -0.000000056 -0.000000664 -0.000000014 17 6 -0.000000668 -0.000001058 -0.000000086 18 6 -0.000001101 -0.000000991 -0.000000014 19 6 -0.000001434 -0.000000403 -0.000000063 20 6 -0.000000985 0.000000350 -0.000000089 21 6 -0.000000010 0.000000427 0.000000032 22 6 0.000000343 0.000000068 0.000000007 23 6 0.000001135 -0.000000499 0.000000069 24 6 0.000000448 -0.000000381 -0.000000009 25 6 0.000000205 -0.000000513 0.000000030 26 6 0.000000611 -0.000000753 0.000000034 27 6 0.000000356 -0.000000940 0.000000018 28 6 -0.000000350 -0.000000846 -0.000000052 29 6 -0.000000779 -0.000000559 -0.000000056 30 6 -0.000000488 -0.000000450 -0.000000027 31 6 -0.000000652 -0.000000939 0.000000097 32 1 0.000000960 0.000000882 0.000000035 33 1 -0.000000674 0.000001838 -0.000000070 34 1 0.000000541 -0.000000808 0.000000051 35 1 -0.000001509 -0.000001426 -0.000000053 36 1 -0.000000361 0.000000848 -0.000000033 37 1 0.000001521 -0.000000794 0.000000090 38 1 0.000001164 -0.000000831 0.000000086 39 1 0.000000677 -0.000001112 0.000000071 40 1 -0.000001326 -0.000000487 -0.000000065 41 1 -0.000000840 -0.000000225 -0.000000050 42 1 -0.000000309 0.000001586 -0.000000035 43 1 0.000000596 0.000001696 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000031 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 147 212 DE= -3.05D-11 DEPred=-1.74D-12 R= 1.75D+01 Trust test= 1.75D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00249 0.00347 0.00660 0.01071 0.01351 Eigenvalues --- 0.01384 0.01578 0.01586 0.01778 0.01833 Eigenvalues --- 0.01908 0.01960 0.02049 0.02081 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02383 0.02433 Eigenvalues --- 0.02480 0.02536 0.02640 0.02687 0.03138 Eigenvalues --- 0.03656 0.04256 0.04923 0.05552 0.05632 Eigenvalues --- 0.05891 0.06270 0.06752 0.06965 0.07425 Eigenvalues --- 0.08233 0.08853 0.09338 0.10633 0.12382 Eigenvalues --- 0.13227 0.15415 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16103 0.16261 Eigenvalues --- 0.16877 0.17624 0.19517 0.21159 0.21512 Eigenvalues --- 0.22018 0.22619 0.22920 0.23668 0.23903 Eigenvalues --- 0.24039 0.24756 0.24825 0.24994 0.25039 Eigenvalues --- 0.25736 0.25980 0.26037 0.27276 0.28027 Eigenvalues --- 0.29713 0.30253 0.31093 0.32301 0.33186 Eigenvalues --- 0.33465 0.33893 0.34453 0.34980 0.35039 Eigenvalues --- 0.35214 0.35341 0.35398 0.35423 0.35459 Eigenvalues --- 0.35539 0.35620 0.35672 0.35930 0.36051 Eigenvalues --- 0.36104 0.36671 0.38155 0.41267 0.42564 Eigenvalues --- 0.42712 0.44332 0.44913 0.45903 0.46638 Eigenvalues --- 0.47539 0.47787 0.48421 0.49912 0.50508 Eigenvalues --- 0.51949 0.52463 0.52851 0.53610 0.54610 Eigenvalues --- 0.56319 0.56848 0.58366 0.60533 0.61876 Eigenvalues --- 0.64358 0.69148 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.56753064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48815505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 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2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 -0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.45199 D42 -0.09618 0.00000 0.00000 0.00000 0.00000 -0.09617 D43 0.07607 -0.00000 0.00000 -0.00000 -0.00000 0.07607 D44 2.66663 0.00000 0.00000 -0.00000 -0.00000 2.66663 D45 -2.38879 -0.00000 0.00000 -0.00000 -0.00000 -2.38879 D46 0.20177 0.00000 0.00000 -0.00000 -0.00000 0.20177 D47 -2.91250 -0.00000 0.00000 -0.00001 -0.00001 -2.91251 D48 0.24614 -0.00000 0.00000 -0.00001 -0.00001 0.24613 D49 -0.29182 -0.00000 0.00000 -0.00001 -0.00001 -0.29182 D50 2.86682 0.00000 0.00000 -0.00000 -0.00000 2.86681 D51 2.25872 -0.00000 0.00000 -0.00001 -0.00001 2.25871 D52 -0.86583 -0.00000 0.00000 -0.00001 -0.00001 -0.86584 D53 0.08924 0.00000 0.00000 0.00001 0.00001 0.08925 D54 3.10437 0.00000 0.00000 0.00001 0.00001 3.10438 D55 -2.48431 0.00000 0.00000 0.00001 0.00001 -2.48430 D56 0.53082 0.00000 0.00000 0.00001 0.00001 0.53083 D57 1.25488 0.00000 0.00000 0.00002 0.00002 1.25490 D58 -2.01317 0.00000 0.00000 0.00001 0.00001 -2.01316 D59 -0.21482 0.00000 0.00000 0.00001 0.00001 -0.21481 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55932 D61 2.28504 -0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13490 D64 -0.20087 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44491 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66661 D73 2.75175 0.00000 0.00000 -0.00001 -0.00001 2.75175 D74 -0.25907 0.00000 0.00000 -0.00000 -0.00000 -0.25907 D75 -0.08222 0.00000 0.00000 0.00002 0.00002 -0.08221 D76 3.04460 0.00000 0.00000 0.00002 0.00002 3.04462 D77 1.24682 0.00000 0.00000 0.00001 0.00001 1.24683 D78 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0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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 0.000019 0.000004 NO Predicted change in Energy=-5.604733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678238 5.265760 7.283581 2 9 0 -1.111033 8.030021 3.892882 3 9 0 3.897574 9.709763 3.962263 4 8 0 3.114826 5.645531 4.846756 5 1 0 3.305219 5.419894 3.914572 6 7 0 5.271688 7.433079 0.934554 7 7 0 4.407502 6.016298 2.458052 8 7 0 4.979569 7.079153 3.073155 9 7 0 2.051297 7.512387 8.467066 10 7 0 -0.486855 9.388488 15.400537 11 6 0 4.606348 6.279139 1.178516 12 6 0 5.483543 7.910196 2.148472 13 6 0 4.950070 7.183754 4.521693 14 6 0 3.545555 6.938743 5.042100 15 6 0 2.435128 8.036274 4.933719 16 6 0 1.072690 7.564834 4.587364 17 6 0 0.123238 8.443648 4.216167 18 6 0 0.363706 9.863868 4.398428 19 6 0 1.651387 10.255468 4.347586 20 6 0 2.672413 9.404197 4.442850 21 6 0 3.087103 7.561453 6.294308 22 6 0 2.307789 6.889507 7.353871 23 6 0 1.028189 5.482481 8.855850 24 6 0 1.325818 6.727917 9.335111 25 6 0 0.937913 7.282064 10.646768 26 6 0 0.400834 6.470000 11.652969 27 6 0 0.030665 7.006969 12.875368 28 6 0 0.199806 8.375830 13.111712 29 6 0 0.742293 9.196088 12.116945 30 6 0 1.107107 8.648733 10.896908 31 6 0 -0.179983 8.936399 14.377759 32 1 0 4.258707 5.613546 0.402086 33 1 0 5.981553 8.834222 2.400696 34 1 0 0.846883 6.508621 4.651990 35 1 0 -0.458149 10.489151 4.741472 36 1 0 3.722824 8.338663 6.706014 37 1 0 0.461561 4.693787 9.328510 38 1 0 0.278773 5.404582 11.491273 39 1 0 -0.383111 6.371491 13.650020 40 1 0 0.873965 10.256042 12.302666 41 1 0 1.528109 9.277136 10.121269 42 1 0 5.324964 8.165702 4.797635 43 1 0 5.599284 6.415117 4.949488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975431 5.283228 0.000000 4 O 2.854142 4.945054 4.232376 0.000000 5 H 3.744469 5.129962 4.330836 0.977819 0.000000 6 N 7.610538 7.060253 4.029702 4.811726 4.098831 7 N 5.594454 6.047152 4.020492 2.741238 1.921503 8 N 5.649324 6.218644 2.980157 2.945878 2.502913 9 N 2.566544 5.584929 5.341390 4.209856 5.164886 10 N 9.357858 11.604360 12.254002 11.762828 12.730160 11 C 6.846355 6.566720 4.474460 4.010247 3.149165 12 C 6.916844 6.822445 3.007254 4.245028 3.750442 13 C 4.691653 6.152117 2.793104 2.416592 2.487033 14 C 3.363031 4.918882 2.994749 1.376983 1.906825 15 C 3.710860 3.695759 2.425498 2.487008 2.939586 16 C 3.594720 2.338237 3.601589 2.814486 3.168218 17 C 4.682523 1.341278 3.989126 4.144478 4.399892 18 C 5.585222 2.406954 3.564017 5.056089 5.351217 19 C 5.789471 3.576358 2.343422 4.862339 5.128882 20 C 5.117108 4.062670 1.351057 3.806105 4.068684 21 C 2.869454 4.859090 3.272695 2.401444 3.208893 22 C 1.742937 4.996755 4.688739 2.912801 3.870841 23 C 1.715099 5.974721 7.074637 4.522552 5.441049 24 C 2.543793 6.103407 6.661294 4.951509 5.917027 25 C 3.990563 7.097366 7.702982 6.407600 7.375248 26 C 4.708875 8.058434 9.048216 7.373603 8.331924 27 C 6.083945 9.112363 10.084717 8.707708 9.671472 28 C 6.769448 9.317978 9.958177 9.179400 10.147342 29 C 6.299594 8.510567 8.758910 8.431549 9.386542 30 C 4.982653 7.372877 7.549953 7.046594 8.000632 31 C 8.200850 10.565084 11.211918 10.607808 11.575436 32 H 7.357632 6.845372 5.439143 4.589617 3.644750 33 H 7.422601 7.292334 2.747368 4.936505 4.594804 34 H 3.026735 2.593133 4.475461 2.434425 2.787925 35 H 6.189531 2.682104 4.492988 6.019792 6.367423 36 H 3.735860 5.601352 3.072234 3.328583 4.060266 37 H 2.447283 6.568833 8.109427 5.294502 6.158275 38 H 4.436491 8.158434 9.397675 7.228476 8.158800 39 H 6.782577 9.923827 11.104997 9.500528 10.454103 40 H 7.123271 8.922996 8.888360 9.048141 9.982958 41 H 4.915908 6.878457 6.613236 6.597478 7.520607 42 H 5.280928 6.500695 2.262611 3.352370 3.521169 43 H 4.705700 6.982312 3.837332 2.602950 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192432 6.625574 6.152783 0.000000 10 N 15.692326 14.241991 13.681344 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423186 12 C 1.321408 2.200126 1.341515 7.201610 14.609868 13 C 3.610147 2.432271 1.452609 4.906817 12.360027 14 C 4.482838 2.875962 2.439848 3.780511 11.382390 15 C 4.939963 3.754928 3.294231 3.592537 10.950833 16 C 5.567043 4.248871 4.218106 4.001563 11.076218 17 C 6.188439 5.228567 5.172259 4.759705 11.240777 18 C 6.480389 5.909411 5.551322 4.993120 11.045174 19 C 5.720249 5.397876 4.773881 4.965333 11.291212 20 C 4.790582 4.292762 3.550332 4.489882 11.404041 21 C 5.789288 4.341407 3.766944 2.407525 9.951615 22 C 7.091389 5.398178 5.049644 1.301142 8.877149 23 C 9.195599 7.255104 7.183476 2.306171 7.770790 24 C 9.307873 7.569486 7.258469 1.376669 6.866863 25 C 10.636330 8.983055 8.586954 2.458409 5.391225 26 C 11.812584 10.040205 9.744182 3.736385 4.832167 27 C 13.047334 11.342777 10.980903 4.875605 3.509407 28 C 13.224823 11.694981 11.193755 5.074081 2.595322 29 C 12.193010 10.809210 10.209117 4.227287 3.511381 30 C 10.866004 9.435921 8.869648 2.843749 4.834318 31 C 14.584253 13.101580 12.564410 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177889 33 H 2.148646 3.228253 2.129892 7.348129 14.530774 34 H 5.852593 4.211146 4.460640 4.124678 11.207309 35 H 7.527499 6.992495 6.631753 5.388738 10.715781 36 H 6.043907 4.889513 4.045175 2.564769 9.716906 37 H 10.054826 8.032601 8.076623 3.348709 7.733642 38 H 11.852777 9.950863 9.786030 4.090295 5.633830 39 H 13.956604 12.179338 11.879781 5.838750 3.489605 40 H 12.511716 11.286174 10.589262 4.860615 3.493035 41 H 10.090127 8.811859 8.149823 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960689 12.152941 43 H 4.154908 2.790458 2.084615 5.115229 12.454174 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615606 1.517734 0.000000 15 C 4.680093 4.131142 2.687283 1.565046 0.000000 16 C 5.075430 5.052038 3.896615 2.591107 1.482718 17 C 5.831869 5.769991 4.997898 3.828727 2.454723 18 C 6.420134 5.923839 5.313468 4.369764 2.813792 19 C 5.880985 5.002181 4.510770 3.882124 2.425411 20 C 4.915482 3.924112 3.181871 2.683270 1.472572 21 C 5.488512 4.801302 2.599128 1.471724 1.581686 22 C 6.617472 6.182508 3.884516 2.622742 2.681124 23 C 8.507605 8.410286 6.087726 4.796094 4.887172 24 C 8.803029 8.386433 6.042515 4.837523 4.723836 25 C 10.203483 9.658071 7.322815 6.191120 5.953941 26 C 11.288796 10.873985 8.488821 7.335705 7.193044 27 C 12.581055 12.067145 9.696169 8.585988 8.361262 28 C 12.892436 12.178971 9.888099 8.853130 8.484783 29 C 11.961971 11.113210 8.913065 7.937715 7.470582 30 C 10.597490 9.809881 7.586692 6.568780 6.139899 31 C 14.289506 13.516067 11.248611 10.248160 9.840676 32 H 1.080144 3.134436 4.462589 4.877957 5.452591 33 H 3.148550 1.079562 2.878650 4.062504 4.430582 34 H 5.123597 5.452580 4.160399 2.760438 2.221624 35 H 7.487856 6.976988 6.342144 5.359611 3.797976 36 H 5.964519 4.904580 2.758842 2.181699 2.211477 37 H 9.279817 9.333731 7.032221 5.737957 5.863563 38 H 11.218097 10.984337 8.576801 7.390355 7.387637 39 H 13.432857 13.002725 10.603252 9.479055 9.310633 40 H 12.389235 11.395563 9.305758 8.417701 7.852769 41 H 9.921510 9.004414 6.888202 5.944420 5.410462 42 H 4.144098 2.666176 1.086697 2.175198 2.895932 43 H 3.901877 3.177161 1.093293 2.121454 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332753 0.000000 21 C 2.640365 3.725779 4.038858 3.620597 2.644914 22 C 3.104045 4.127081 4.621789 4.560516 3.864022 23 C 4.749542 5.578002 6.285436 6.595015 6.128450 24 C 4.827588 5.531141 5.927115 6.117599 5.736725 25 C 6.067496 6.585256 6.785071 7.002134 6.782370 26 C 7.181422 7.699244 8.009250 8.322395 8.108970 27 C 8.371860 8.778062 8.951609 9.268363 9.156030 28 C 8.607215 8.896133 8.840953 9.080200 9.073065 29 C 7.711339 7.960634 7.756596 7.893775 7.915833 30 C 6.402059 6.755912 6.652777 6.765460 6.683994 31 C 9.965049 10.178049 10.037073 10.280964 10.346855 32 H 5.610239 6.297523 7.014772 6.626652 5.763084 33 H 5.521757 6.145595 6.050728 4.955871 3.930098 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480043 4.378056 4.351423 3.677930 2.713049 37 H 5.576276 6.349171 7.144580 7.560263 7.137612 38 H 7.277428 7.885891 8.378598 8.743422 8.450249 39 H 9.256088 9.672011 9.916975 10.283955 10.163932 40 H 8.173614 8.321047 7.930394 7.992977 8.107821 41 H 5.810636 6.126874 5.869498 5.857282 5.793964 42 H 4.299661 5.241498 5.259013 4.250274 2.948858 43 H 4.684340 5.885556 6.293555 5.540439 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508900 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795904 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133959 3.767930 2.485271 1.399635 31 C 8.826466 7.727468 6.624251 5.707286 4.231643 32 H 6.315480 7.332222 9.050943 9.467978 10.897942 33 H 5.015775 6.466251 8.799943 8.613855 9.790056 34 H 2.970564 3.095074 4.331083 4.712653 6.045153 35 H 4.852992 5.237603 6.648614 6.199270 6.863449 36 H 1.085218 2.126523 4.476677 3.905419 4.939805 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741012 2.737983 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474333 3.737267 4.031205 2.675347 2.145878 42 H 2.759197 4.155281 6.490844 6.216839 7.364740 43 H 3.071430 4.103662 6.084767 6.131399 7.412083 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243894 13.624959 12.745105 11.370410 33 H 11.060674 12.184854 12.180500 11.044740 9.796951 34 H 7.015280 8.278799 8.687467 7.934669 6.606572 35 H 8.041158 8.861422 8.657942 7.583580 6.612606 36 H 6.244988 7.312071 7.310678 6.236740 4.949920 37 H 2.926042 4.256369 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609184 9.727386 9.769098 8.696831 7.431337 43 H 8.483133 9.704606 9.981015 9.093767 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469409 4.163579 0.000000 34 H 10.076663 5.522987 6.069726 0.000000 35 H 9.764550 8.052983 7.048957 4.189957 0.000000 36 H 8.628143 6.888610 4.887044 3.979837 5.095543 37 H 6.626178 9.743990 9.777940 5.031097 7.448022 38 H 4.584319 11.783617 11.265998 6.951075 8.482672 39 H 2.673877 14.058049 13.157556 9.082744 9.814428 40 H 2.675496 13.214880 11.232009 8.519198 7.681180 41 H 4.599063 10.739673 8.923933 6.167800 5.861435 42 H 11.075973 5.193385 2.573586 4.777063 6.232654 43 H 11.342357 4.808173 3.534761 4.762621 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585517 2.283897 0.000000 39 H 8.303475 4.712070 2.456256 0.000000 40 H 6.566190 6.320946 4.954723 4.299459 0.000000 41 H 4.166710 4.772114 4.293533 4.954555 2.478841 42 H 2.497735 7.499047 8.825680 10.684851 8.972536 43 H 3.210376 6.966707 8.492583 10.558893 9.547280 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177251 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241888 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2921489346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2580537314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3174 1117. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001121 -0.000000103 0.000000004 2 9 -0.000000396 -0.000001867 -0.000000109 3 9 -0.000001177 0.000000845 0.000000067 4 8 0.000000983 0.000000518 0.000000003 5 1 0.000001095 0.000000422 0.000000062 6 7 0.000000010 0.000001496 -0.000000151 7 7 0.000000928 0.000001014 0.000000055 8 7 0.000000218 0.000001325 -0.000000071 9 7 0.000000134 -0.000000077 -0.000000088 10 7 -0.000000780 -0.000001113 0.000000003 11 6 0.000000573 0.000001010 0.000000140 12 6 -0.000000271 0.000001525 0.000000156 13 6 0.000000112 0.000001378 -0.000000044 14 6 0.000000294 0.000000820 0.000000093 15 6 -0.000000490 0.000000071 -0.000000210 16 6 0.000000032 -0.000000556 0.000000112 17 6 -0.000000179 -0.000001091 0.000000094 18 6 -0.000001375 -0.000001313 -0.000000181 19 6 -0.000001271 0.000000055 -0.000000152 20 6 -0.000000802 -0.000000165 0.000000085 21 6 0.000000002 0.000000363 0.000000165 22 6 0.000000487 0.000000075 -0.000000012 23 6 0.000001099 -0.000000483 -0.000000001 24 6 0.000000494 -0.000000324 0.000000114 25 6 0.000000143 -0.000000457 0.000000047 26 6 0.000000715 -0.000000734 0.000000002 27 6 0.000000364 -0.000000642 0.000000129 28 6 -0.000000322 -0.000000867 0.000000013 29 6 -0.000000829 -0.000000668 0.000000149 30 6 -0.000000632 -0.000000516 -0.000000101 31 6 -0.000000645 -0.000001040 -0.000000146 32 1 0.000000973 0.000000864 -0.000000017 33 1 -0.000000706 0.000001881 -0.000000081 34 1 0.000000550 -0.000000698 0.000000042 35 1 -0.000001525 -0.000001357 -0.000000108 36 1 -0.000000405 0.000000795 -0.000000069 37 1 0.000001431 -0.000000855 0.000000150 38 1 0.000001176 -0.000000907 0.000000040 39 1 0.000000710 -0.000001114 0.000000067 40 1 -0.000001316 -0.000000512 -0.000000073 41 1 -0.000000818 -0.000000212 -0.000000102 42 1 -0.000000334 0.000001550 -0.000000050 43 1 0.000000632 0.000001666 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000719 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 0.000000106 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 147 213 DE= 6.73D-11 DEPred=-5.60D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00342 0.00398 0.00663 0.01074 0.01349 Eigenvalues --- 0.01382 0.01579 0.01597 0.01777 0.01833 Eigenvalues --- 0.01908 0.01962 0.02054 0.02082 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02431 Eigenvalues --- 0.02485 0.02536 0.02642 0.02690 0.03191 Eigenvalues --- 0.03664 0.04358 0.04912 0.05544 0.05633 Eigenvalues --- 0.05891 0.06270 0.06764 0.06973 0.07431 Eigenvalues --- 0.08235 0.08840 0.09333 0.10644 0.12376 Eigenvalues --- 0.13231 0.15410 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16060 0.16103 0.16258 Eigenvalues --- 0.16882 0.17622 0.19520 0.21172 0.21483 Eigenvalues --- 0.22018 0.22622 0.22923 0.23677 0.23902 Eigenvalues --- 0.24057 0.24753 0.24829 0.24992 0.25038 Eigenvalues --- 0.25742 0.25979 0.26010 0.27284 0.28037 Eigenvalues --- 0.29689 0.30254 0.31091 0.32244 0.33186 Eigenvalues --- 0.33480 0.33896 0.34448 0.34980 0.35041 Eigenvalues --- 0.35214 0.35342 0.35398 0.35422 0.35459 Eigenvalues --- 0.35536 0.35620 0.35672 0.35920 0.36052 Eigenvalues --- 0.36111 0.36671 0.38108 0.41228 0.42563 Eigenvalues --- 0.42712 0.44288 0.44923 0.45903 0.46639 Eigenvalues --- 0.47544 0.47784 0.48426 0.49909 0.50508 Eigenvalues --- 0.51933 0.52420 0.52838 0.53560 0.54611 Eigenvalues --- 0.56147 0.56785 0.58359 0.60215 0.61715 Eigenvalues --- 0.64334 0.69108 1.28584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.43307889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.42201443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 -0.00000 0.00000 0.00001 0.00001 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 A30 2.09346 -0.00000 0.00000 -0.00001 -0.00001 2.09345 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02417 0.00000 0.00000 0.00001 0.00001 2.02418 A38 2.06754 0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14603 -0.00000 0.00000 -0.00001 -0.00001 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00001 0.00001 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00001 0.00001 2.13671 A47 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 -0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 A63 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A64 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A65 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A66 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A67 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A69 2.09524 0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A72 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A73 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A74 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07761 A75 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A76 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 A77 3.14168 0.00000 0.00000 0.00000 0.00000 3.14168 D1 0.00873 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D2 3.13630 -0.00000 0.00000 0.00000 0.00000 3.13631 D3 -0.00965 -0.00000 0.00000 -0.00000 -0.00000 -0.00965 D4 3.12079 0.00000 0.00000 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1.21205 D23 2.26784 -0.00000 0.00000 -0.00003 -0.00003 2.26781 D24 0.11881 -0.00000 0.00000 -0.00003 -0.00003 0.11878 D25 -1.95520 -0.00000 0.00000 -0.00003 -0.00003 -1.95523 D26 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D27 -3.13367 0.00000 0.00000 -0.00000 -0.00000 -3.13367 D28 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D29 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13415 D30 1.16563 -0.00000 0.00000 0.00001 0.00001 1.16564 D31 -1.33692 0.00000 0.00000 0.00001 0.00001 -1.33690 D32 -2.64178 0.00000 0.00000 0.00001 0.00001 -2.64177 D33 -3.01049 -0.00000 0.00000 0.00001 0.00001 -3.01048 D34 0.77014 -0.00000 0.00000 0.00001 0.00001 0.77016 D35 -0.53472 -0.00000 0.00000 0.00001 0.00001 -0.53471 D36 -0.91101 -0.00000 0.00000 0.00001 0.00001 -0.91100 D37 2.86962 0.00000 0.00000 0.00001 0.00001 2.86964 D38 1.56476 -0.00000 0.00000 0.00001 0.00001 1.56477 D39 -0.03780 -0.00000 0.00000 -0.00001 -0.00001 -0.03782 D40 -2.58597 -0.00000 0.00000 -0.00001 -0.00001 -2.58597 D41 2.45199 -0.00000 0.00000 -0.00002 -0.00002 2.45197 D42 -0.09617 -0.00000 0.00000 -0.00001 -0.00001 -0.09619 D43 0.07607 0.00000 0.00000 0.00001 0.00001 0.07608 D44 2.66663 -0.00000 0.00000 0.00001 0.00001 2.66664 D45 -2.38879 0.00000 0.00000 0.00001 0.00001 -2.38878 D46 0.20177 -0.00000 0.00000 0.00000 0.00000 0.20177 D47 -2.91251 0.00000 0.00000 0.00002 0.00002 -2.91248 D48 0.24613 0.00000 0.00000 0.00001 0.00001 0.24615 D49 -0.29182 0.00000 0.00000 0.00002 0.00002 -0.29181 D50 2.86681 -0.00000 0.00000 0.00001 0.00001 2.86682 D51 2.25871 0.00000 0.00000 0.00002 0.00002 2.25873 D52 -0.86584 0.00000 0.00000 0.00002 0.00002 -0.86582 D53 0.08925 -0.00000 0.00000 -0.00003 -0.00003 0.08922 D54 3.10438 -0.00000 0.00000 -0.00002 -0.00002 3.10436 D55 -2.48430 -0.00000 0.00000 -0.00003 -0.00003 -2.48433 D56 0.53083 -0.00000 0.00000 -0.00002 -0.00002 0.53081 D57 1.25490 -0.00000 0.00000 -0.00004 -0.00004 1.25486 D58 -2.01316 -0.00000 0.00000 -0.00003 -0.00003 -2.01319 D59 -0.21481 -0.00000 0.00000 -0.00001 -0.00001 -0.21482 D60 -2.55932 -0.00000 0.00000 -0.00001 -0.00001 -2.55933 D61 2.28504 -0.00000 0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13490 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D64 -0.20087 -0.00000 0.00000 -0.00001 -0.00001 -0.20088 D65 -0.02395 -0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82826 0.00000 0.00000 -0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 0.00000 -0.00001 -0.00001 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D70 -2.44491 -0.00000 0.00000 -0.00000 -0.00000 -2.44492 D71 -0.26877 0.00000 0.00000 0.00000 0.00000 -0.26877 D72 2.66661 0.00000 0.00000 0.00001 0.00001 2.66662 D73 2.75175 -0.00000 0.00000 0.00002 0.00002 2.75176 D74 -0.25907 -0.00000 0.00000 0.00001 0.00001 -0.25906 D75 -0.08221 -0.00000 0.00000 -0.00005 -0.00005 -0.08226 D76 3.04462 -0.00000 0.00000 -0.00005 -0.00005 3.04457 D77 1.24683 -0.00000 0.00000 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D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.589902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678147 5.265793 7.283557 2 9 0 -1.111008 8.029989 3.892731 3 9 0 3.897590 9.709777 3.962320 4 8 0 3.114817 5.645536 4.846769 5 1 0 3.305230 5.419890 3.914591 6 7 0 5.271695 7.433089 0.934587 7 7 0 4.407534 6.016289 2.458082 8 7 0 4.979577 7.079155 3.073186 9 7 0 2.051274 7.512395 8.467071 10 7 0 -0.486742 9.388452 15.400603 11 6 0 4.606378 6.279135 1.178546 12 6 0 5.483536 7.910210 2.148505 13 6 0 4.950064 7.183757 4.521724 14 6 0 3.545542 6.938749 5.042113 15 6 0 2.435111 8.036277 4.933704 16 6 0 1.072689 7.564826 4.587309 17 6 0 0.123248 8.443629 4.216061 18 6 0 0.363698 9.863853 4.398311 19 6 0 1.651379 10.255466 4.347521 20 6 0 2.672405 9.404199 4.442839 21 6 0 3.087065 7.561464 6.294308 22 6 0 2.307742 6.889522 7.353866 23 6 0 1.028113 5.482511 8.855834 24 6 0 1.325780 6.727932 9.335111 25 6 0 0.937904 7.282068 10.646780 26 6 0 0.400853 6.469995 11.652987 27 6 0 0.030711 7.006954 12.875399 28 6 0 0.199857 8.375813 13.111751 29 6 0 0.742318 9.196080 12.116977 30 6 0 1.107101 8.648735 10.896925 31 6 0 -0.179899 8.936371 14.377812 32 1 0 4.258754 5.613536 0.402114 33 1 0 5.981526 8.834246 2.400732 34 1 0 0.846886 6.508613 4.651938 35 1 0 -0.458177 10.489135 4.741308 36 1 0 3.722775 8.338682 6.706018 37 1 0 0.461466 4.693827 9.328487 38 1 0 0.278792 5.404578 11.491286 39 1 0 -0.383044 6.371469 13.650057 40 1 0 0.873994 10.256033 12.302704 41 1 0 1.528085 9.277145 10.121282 42 1 0 5.324957 8.165704 4.797670 43 1 0 5.599271 6.415118 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188243 0.000000 3 F 5.975411 5.283236 0.000000 4 O 2.854149 4.945038 4.232380 0.000000 5 H 3.744473 5.129936 4.330854 0.977819 0.000000 6 N 7.610531 7.060156 4.029720 4.811719 4.098827 7 N 5.594463 6.047108 4.020526 2.741241 1.921506 8 N 5.649332 6.218598 2.980172 2.945877 2.502911 9 N 2.566544 5.585025 5.341362 4.209854 5.164887 10 N 9.357857 11.604579 12.253977 11.762826 12.730162 11 C 6.846353 6.566642 4.474492 4.010244 3.149163 12 C 6.916841 6.822366 3.007256 4.245021 3.750436 13 C 4.691668 6.152100 2.793100 2.416591 2.487030 14 C 3.363037 4.918875 2.994743 1.376983 1.906827 15 C 3.710848 3.695757 2.425496 2.487007 2.939589 16 C 3.594703 2.338236 3.601595 2.814477 3.168208 17 C 4.682509 1.341278 3.989132 4.144467 4.399874 18 C 5.585210 2.406953 3.564017 5.056082 5.351205 19 C 5.789461 3.576362 2.343421 4.862340 5.128884 20 C 5.117092 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859105 3.272670 2.401442 3.208893 22 C 1.742937 4.996796 4.688714 2.912801 3.870842 23 C 1.715099 5.974770 7.074614 4.522556 5.441054 24 C 2.543793 6.103506 6.661268 4.951510 5.917029 25 C 3.990563 7.097507 7.702955 6.407599 7.375250 26 C 4.708874 8.058590 9.048189 7.373598 8.331921 27 C 6.083945 9.112544 10.084691 8.707702 9.671470 28 C 6.769447 9.318170 9.958152 9.179398 10.147344 29 C 6.299593 8.510747 8.758885 8.431551 9.386548 30 C 4.982652 7.373031 7.549927 7.046597 8.000638 31 C 8.200849 10.565293 11.211894 10.607806 11.575438 32 H 7.357630 6.845290 5.439182 4.589616 3.644750 33 H 7.422595 7.292251 2.747344 4.936496 4.594797 34 H 3.026717 2.593131 4.475469 2.434414 2.787912 35 H 6.189524 2.682102 4.492987 6.019789 6.367412 36 H 3.735867 5.601369 3.072188 3.328581 4.060265 37 H 2.447283 6.568873 8.109405 5.294509 6.158282 38 H 4.436489 8.158576 9.397647 7.228465 8.158791 39 H 6.782577 9.924013 11.104971 9.500521 10.454099 40 H 7.123270 8.923180 8.888337 9.048145 9.982967 41 H 4.915907 6.878594 6.613209 6.597484 7.520617 42 H 5.280941 6.500690 2.262597 3.352368 3.521167 43 H 4.705727 6.982297 3.837326 2.602946 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625575 6.152776 0.000000 10 N 15.692313 14.241990 13.681327 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821258 15.423185 12 C 1.321408 2.200126 1.341515 7.201594 14.609843 13 C 3.610147 2.432270 1.452609 4.906807 12.359999 14 C 4.482828 2.875966 2.439845 3.780508 11.382385 15 C 4.939937 3.754931 3.294225 3.592557 10.950872 16 C 5.566991 4.248855 4.218082 4.001615 11.076316 17 C 6.188358 5.228536 5.172223 4.759786 11.240942 18 C 6.480311 5.909386 5.551291 4.993202 11.045347 19 C 5.720194 5.397870 4.773865 4.965385 11.291320 20 C 4.790556 4.292770 3.550327 4.489896 11.404080 21 C 5.789275 4.341410 3.766942 2.407523 9.951613 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255111 7.183478 2.306171 7.770790 24 C 9.307862 7.569489 7.258463 1.376669 6.866863 25 C 10.636317 8.983057 8.586945 2.458409 5.391225 26 C 11.812568 10.040201 9.744166 3.736382 4.832168 27 C 13.047318 11.342773 10.980887 4.875603 3.509408 28 C 13.224810 11.694981 11.193741 5.074081 2.595322 29 C 12.193000 10.809216 10.209108 4.227290 3.511381 30 C 10.865994 9.435927 8.869642 2.843752 4.834318 31 C 14.584240 13.101580 12.564395 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177899 33 H 2.148647 3.228254 2.129892 7.348105 14.530737 34 H 5.852546 4.211129 4.460618 4.124726 11.207401 35 H 7.527416 6.992469 6.631724 5.388843 10.716011 36 H 6.043895 4.889515 4.045173 2.564756 9.716886 37 H 10.054821 8.032610 8.076628 3.348709 7.733641 38 H 11.852756 9.950853 9.786010 4.090289 5.633832 39 H 13.956586 12.179331 11.879761 5.838747 3.489606 40 H 12.511709 11.286182 10.589257 4.860619 3.493034 41 H 10.090120 8.811870 8.149823 2.474769 5.651828 42 H 3.932299 3.306860 2.067297 4.960677 12.152907 43 H 4.154913 2.790446 2.084614 5.115216 12.454128 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680081 4.131116 2.687286 1.565049 0.000000 16 C 5.075394 5.051992 3.896607 2.591104 1.482717 17 C 5.831808 5.769923 4.997886 3.828723 2.454722 18 C 6.420079 5.923773 5.313463 4.369764 2.813792 19 C 5.880955 5.002132 4.510772 3.882129 2.425416 20 C 4.915475 3.924083 3.181873 2.683271 1.472571 21 C 5.488506 4.801289 2.599131 1.471723 1.581688 22 C 6.617467 6.182496 3.884517 2.622742 2.681130 23 C 8.507604 8.410278 6.087729 4.796097 4.887174 24 C 8.803027 8.386418 6.042508 4.837522 4.723851 25 C 10.203481 9.658054 7.322801 6.191118 5.953965 26 C 11.288790 10.873962 8.488798 7.335697 7.193067 27 C 12.581050 12.067122 9.696143 8.585981 8.361290 28 C 12.892435 12.178950 9.888076 8.853125 8.484816 29 C 11.961973 11.113192 8.913049 7.937715 7.470617 30 C 10.597492 9.809865 7.586681 6.568781 6.139929 31 C 14.289506 13.516044 11.248585 10.248156 9.840713 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123563 5.452539 4.160390 2.760434 2.221623 35 H 7.487797 6.976922 6.342146 5.359617 3.797979 36 H 5.964514 4.904568 2.758846 2.181697 2.211475 37 H 9.279818 9.333726 7.032229 5.737962 5.863563 38 H 11.218086 10.984312 8.576774 7.390343 7.387654 39 H 13.432849 13.002699 10.603223 9.479045 9.310661 40 H 12.389241 11.395547 9.305744 8.417703 7.852806 41 H 9.921516 9.004403 6.888198 5.944425 5.410491 42 H 4.144099 2.666176 1.086697 2.175199 2.895939 43 H 3.901873 3.177170 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640372 3.725794 4.038877 3.620611 2.644910 22 C 3.104067 4.127116 4.621824 4.560538 3.864021 23 C 4.749561 5.578037 6.285469 6.595032 6.128447 24 C 4.827636 5.531218 5.927191 6.117644 5.736735 25 C 6.067562 6.585365 6.785181 7.002200 6.782390 26 C 7.181492 7.699361 8.009368 8.322466 8.108991 27 C 8.371940 8.778197 8.951747 9.268447 9.156058 28 C 8.607302 8.896279 8.841106 9.080294 9.073098 29 C 7.711422 7.960773 7.756745 7.893867 7.915867 30 C 6.402132 6.756033 6.652905 6.765539 6.684020 31 C 9.965143 10.178206 10.037239 10.281067 10.346893 32 H 5.610206 6.297463 7.014716 6.626625 5.763081 33 H 5.521705 6.145521 6.050653 4.955808 3.930055 34 H 1.082012 2.111381 3.399328 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480048 4.378070 4.351443 3.677941 2.713039 37 H 5.576289 6.349198 7.144604 7.560275 7.137606 38 H 7.277489 7.885996 8.378701 8.743483 8.450263 39 H 9.256169 9.672149 9.917115 10.284041 10.163960 40 H 8.173701 8.321191 7.930550 7.993075 8.107858 41 H 5.810703 6.126985 5.869618 5.857357 5.793990 42 H 4.299661 5.241497 5.259019 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127036 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050944 9.467980 10.897946 33 H 5.015757 6.466234 8.799930 8.613834 9.790030 34 H 2.970569 3.095094 4.331105 4.712700 6.045217 35 H 4.853020 5.237650 6.648659 6.199369 6.863593 36 H 1.085218 2.126521 4.476676 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741015 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154675 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216829 7.364722 43 H 3.071438 4.103667 6.084775 6.131390 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924725 13.243898 13.624967 12.745116 11.370419 33 H 11.060643 12.184821 12.180468 11.044712 9.796925 34 H 7.015349 8.278877 8.687550 7.934748 6.606641 35 H 8.041313 8.861604 8.658144 7.583777 6.612775 36 H 6.244971 7.312052 7.310660 6.236725 4.949908 37 H 2.926046 4.256371 5.285693 5.303286 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609158 9.727356 9.769071 8.696811 7.431322 43 H 8.483099 9.704567 9.980979 9.093741 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469375 4.163579 0.000000 34 H 10.076752 5.522954 6.069681 0.000000 35 H 9.764770 8.052920 7.048882 4.189956 0.000000 36 H 8.628125 6.888606 4.887026 3.979841 5.095576 37 H 6.626177 9.743993 9.777931 5.031114 7.448057 38 H 4.584321 11.783612 11.265965 6.951137 8.482808 39 H 2.673876 14.058050 13.157521 9.082824 9.814613 40 H 2.675495 13.214894 11.231981 8.519278 7.681388 41 H 4.599064 10.739684 8.923911 6.167862 5.861593 42 H 11.075942 5.193387 2.573586 4.777061 6.232668 43 H 11.342316 4.808167 3.534777 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585497 2.283908 0.000000 39 H 8.303455 4.712075 2.456257 0.000000 40 H 6.566177 6.320940 4.954723 4.299458 0.000000 41 H 4.166702 4.772107 4.293532 4.954556 2.478842 42 H 2.497739 7.499052 8.825649 10.684817 8.972518 43 H 3.210390 6.966721 8.492545 10.558848 9.547257 41 42 43 41 H 0.000000 42 H 6.632675 0.000000 43 H 7.177244 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908027520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567075694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000064 0.000041 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2604 589. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001305 -0.000000266 0.000000163 2 9 -0.000000134 -0.000001684 0.000000082 3 9 -0.000001154 0.000000760 -0.000000089 4 8 0.000001011 0.000000334 0.000000142 5 1 0.000001085 0.000000598 0.000000055 6 7 0.000000020 0.000001353 0.000000110 7 7 0.000000692 0.000001060 0.000000008 8 7 0.000000256 0.000001297 -0.000000018 9 7 0.000000109 0.000000073 0.000000002 10 7 -0.000000919 -0.000001086 0.000000031 11 6 0.000000686 0.000001107 -0.000000141 12 6 -0.000000199 0.000001677 -0.000000193 13 6 0.000000285 0.000001372 0.000000067 14 6 0.000000320 0.000000403 -0.000000007 15 6 -0.000000036 0.000000321 0.000000232 16 6 0.000000035 -0.000000754 -0.000000035 17 6 -0.000000712 -0.000001208 -0.000000107 18 6 -0.000001047 -0.000000654 0.000000016 19 6 -0.000001411 -0.000000873 0.000000013 20 6 -0.000001112 0.000000465 -0.000000270 21 6 0.000000032 0.000000584 -0.000000234 22 6 0.000000216 0.000000115 -0.000000034 23 6 0.000001023 -0.000000679 0.000000155 24 6 0.000000393 -0.000000460 -0.000000019 25 6 0.000000240 -0.000000603 -0.000000012 26 6 0.000000416 -0.000000860 0.000000247 27 6 0.000000382 -0.000001147 -0.000000049 28 6 -0.000000407 -0.000000697 0.000000124 29 6 -0.000000776 -0.000000552 -0.000000163 30 6 -0.000000362 -0.000000128 0.000000146 31 6 -0.000000505 -0.000001058 -0.000000285 32 1 0.000000954 0.000000904 0.000000119 33 1 -0.000000664 0.000001746 -0.000000085 34 1 0.000000525 -0.000000720 0.000000054 35 1 -0.000001539 -0.000001452 -0.000000056 36 1 -0.000000431 0.000000717 -0.000000040 37 1 0.000001602 -0.000000728 0.000000045 38 1 0.000001152 -0.000000726 0.000000133 39 1 0.000000699 -0.000001099 0.000000001 40 1 -0.000001327 -0.000000526 -0.000000102 41 1 -0.000000897 -0.000000255 0.000000020 42 1 -0.000000296 0.000001524 -0.000000058 43 1 0.000000492 0.000001804 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000077 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= -4.37D-11 DEPred=-7.59D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00342 0.00398 0.00663 0.01074 0.01349 Eigenvalues --- 0.01382 0.01579 0.01597 0.01777 0.01833 Eigenvalues --- 0.01908 0.01962 0.02054 0.02082 0.02106 Eigenvalues --- 0.02141 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02431 Eigenvalues --- 0.02485 0.02536 0.02642 0.02690 0.03191 Eigenvalues --- 0.03664 0.04358 0.04912 0.05544 0.05633 Eigenvalues --- 0.05891 0.06270 0.06764 0.06973 0.07431 Eigenvalues --- 0.08235 0.08840 0.09333 0.10644 0.12376 Eigenvalues --- 0.13231 0.15410 0.15854 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16060 0.16103 0.16258 Eigenvalues --- 0.16882 0.17622 0.19520 0.21172 0.21483 Eigenvalues --- 0.22018 0.22622 0.22923 0.23677 0.23902 Eigenvalues --- 0.24057 0.24753 0.24829 0.24992 0.25038 Eigenvalues --- 0.25742 0.25979 0.26010 0.27284 0.28037 Eigenvalues --- 0.29689 0.30254 0.31091 0.32244 0.33186 Eigenvalues --- 0.33480 0.33896 0.34448 0.34980 0.35041 Eigenvalues --- 0.35214 0.35342 0.35398 0.35422 0.35459 Eigenvalues --- 0.35536 0.35620 0.35672 0.35920 0.36052 Eigenvalues --- 0.36111 0.36671 0.38108 0.41228 0.42563 Eigenvalues --- 0.42712 0.44288 0.44923 0.45903 0.46639 Eigenvalues --- 0.47544 0.47784 0.48426 0.49909 0.50508 Eigenvalues --- 0.51933 0.52420 0.52838 0.53560 0.54611 Eigenvalues --- 0.56147 0.56785 0.58359 0.60215 0.61715 Eigenvalues --- 0.64334 0.69108 1.28584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.80267114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.42201576D-03 Quartic linear search produced a step of -0.30200. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98896 R26 2.54346 0.00000 -0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 -0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 -0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 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2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A44 2.19229 -0.00000 -0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 -0.00000 0.00000 -0.00000 2.13670 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.94201 0.00000 0.00000 -0.00000 0.00000 1.94201 A49 1.99246 -0.00000 -0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 0.00000 1.93257 A53 2.10337 0.00000 -0.00000 0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 -0.00000 0.00000 -0.00000 1.99627 A56 2.07711 0.00000 -0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 0.00000 -0.00000 0.00000 -0.00000 2.08715 A60 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 -0.00000 0.00000 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0.00002 -0.08224 D76 3.04457 0.00000 0.00001 -0.00000 0.00001 3.04459 D77 1.24679 0.00000 0.00001 0.00000 0.00001 1.24680 D78 -1.90957 0.00000 0.00001 0.00000 0.00001 -1.90956 D79 -2.69608 0.00000 0.00001 0.00000 0.00001 -2.69606 D80 0.43075 0.00000 0.00001 0.00000 0.00001 0.43076 D81 0.00909 -0.00000 -0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 -0.00000 -0.00000 -0.00000 3.13978 D83 -3.12018 -0.00000 -0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 -0.00000 -0.00000 -0.00000 0.01050 D85 -2.95241 -0.00000 -0.00001 -0.00000 -0.00001 -2.95242 D86 0.18990 -0.00000 -0.00001 -0.00000 -0.00001 0.18989 D87 0.20054 -0.00000 -0.00001 -0.00000 -0.00001 0.20053 D88 -2.94033 -0.00000 -0.00001 -0.00000 -0.00001 -2.94034 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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=-1.776329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678176 5.265783 7.283565 2 9 0 -1.111015 8.029998 3.892775 3 9 0 3.897586 9.709773 3.962304 4 8 0 3.114819 5.645535 4.846765 5 1 0 3.305226 5.419892 3.914585 6 7 0 5.271692 7.433086 0.934577 7 7 0 4.407524 6.016292 2.458073 8 7 0 4.979574 7.079155 3.073177 9 7 0 2.051281 7.512393 8.467070 10 7 0 -0.486778 9.388462 15.400583 11 6 0 4.606367 6.279136 1.178537 12 6 0 5.483537 7.910206 2.148495 13 6 0 4.950066 7.183756 4.521714 14 6 0 3.545546 6.938747 5.042109 15 6 0 2.435116 8.036277 4.933709 16 6 0 1.072690 7.564829 4.587326 17 6 0 0.123245 8.443635 4.216091 18 6 0 0.363701 9.863858 4.398343 19 6 0 1.651382 10.255466 4.347538 20 6 0 2.672408 9.404199 4.442842 21 6 0 3.087077 7.561461 6.294308 22 6 0 2.307757 6.889518 7.353868 23 6 0 1.028138 5.482501 8.855840 24 6 0 1.325792 6.727927 9.335112 25 6 0 0.937907 7.282067 10.646777 26 6 0 0.400847 6.469996 11.652982 27 6 0 0.030697 7.006959 12.875390 28 6 0 0.199841 8.375818 13.111740 29 6 0 0.742311 9.196082 12.116968 30 6 0 1.107104 8.648734 10.896921 31 6 0 -0.179925 8.936379 14.377796 32 1 0 4.258738 5.613540 0.402105 33 1 0 5.981534 8.834239 2.400721 34 1 0 0.846885 6.508616 4.651955 35 1 0 -0.458169 10.489141 4.741354 36 1 0 3.722790 8.338677 6.706017 37 1 0 0.461497 4.693814 9.328495 38 1 0 0.278785 5.404579 11.491282 39 1 0 -0.383065 6.371476 13.650046 40 1 0 0.873986 10.256035 12.302693 41 1 0 1.528093 9.277142 10.121279 42 1 0 5.324960 8.165702 4.797660 43 1 0 5.599275 6.415117 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975417 5.283234 0.000000 4 O 2.854146 4.945042 4.232378 0.000000 5 H 3.744471 5.129943 4.330848 0.977819 0.000000 6 N 7.610533 7.060183 4.029714 4.811721 4.098828 7 N 5.594459 6.047119 4.020515 2.741240 1.921505 8 N 5.649329 6.218611 2.980167 2.945877 2.502912 9 N 2.566544 5.584998 5.341370 4.209855 5.164887 10 N 9.357857 11.604514 12.253984 11.762826 12.730161 11 C 6.846353 6.566663 4.474482 4.010245 3.149163 12 C 6.916841 6.822388 3.007255 4.245023 3.750438 13 C 4.691663 6.152104 2.793101 2.416591 2.487031 14 C 3.363035 4.918877 2.994744 1.376983 1.906826 15 C 3.710852 3.695758 2.425497 2.487007 2.939588 16 C 3.594709 2.338236 3.601594 2.814479 3.168210 17 C 4.682515 1.341278 3.989131 4.144470 4.399878 18 C 5.585216 2.406954 3.564017 5.056084 5.351208 19 C 5.789466 3.576360 2.343421 4.862340 5.128882 20 C 5.117098 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859101 3.272677 2.401442 3.208893 22 C 1.742937 4.996785 4.688721 2.912801 3.870841 23 C 1.715099 5.974758 7.074620 4.522554 5.441052 24 C 2.543793 6.103479 6.661275 4.951509 5.917028 25 C 3.990563 7.097467 7.702963 6.407599 7.375249 26 C 4.708875 8.058545 9.048197 7.373599 8.331921 27 C 6.083945 9.112491 10.084699 8.707704 9.671471 28 C 6.769447 9.318114 9.958159 9.179398 10.147343 29 C 6.299594 8.510695 8.758893 8.431550 9.386545 30 C 4.982652 7.372988 7.549935 7.046596 8.000636 31 C 8.200849 10.565232 11.211901 10.607806 11.575437 32 H 7.357630 6.845311 5.439170 4.589616 3.644750 33 H 7.422596 7.292275 2.747351 4.936499 4.594799 34 H 3.026723 2.593131 4.475467 2.434417 2.787916 35 H 6.189529 2.682103 4.492988 6.019790 6.367415 36 H 3.735864 5.601364 3.072201 3.328582 4.060265 37 H 2.447283 6.568864 8.109412 5.294506 6.158279 38 H 4.436490 8.158535 9.397656 7.228468 8.158793 39 H 6.782577 9.923958 11.104979 9.500523 10.454099 40 H 7.123271 8.923127 8.888344 9.048144 9.982964 41 H 4.915907 6.878556 6.613217 6.597482 7.520613 42 H 5.280936 6.500692 2.262602 3.352369 3.521168 43 H 4.705718 6.982301 3.837328 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692317 14.241990 13.681333 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201599 14.609851 13 C 3.610147 2.432270 1.452609 4.906810 12.360008 14 C 4.482831 2.875965 2.439846 3.780509 11.382386 15 C 4.939945 3.754931 3.294227 3.592551 10.950860 16 C 5.567006 4.248859 4.218089 4.001600 11.076286 17 C 6.188380 5.228543 5.172233 4.759764 11.240893 18 C 6.480332 5.909392 5.551299 4.993180 11.045298 19 C 5.720208 5.397870 4.773868 4.965371 11.291290 20 C 4.790562 4.292767 3.550328 4.489893 11.404069 21 C 5.789278 4.341409 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586948 2.458409 5.391225 26 C 11.812572 10.040202 9.744171 3.736383 4.832167 27 C 13.047323 11.342774 10.980892 4.875604 3.509407 28 C 13.224814 11.694981 11.193745 5.074081 2.595322 29 C 12.193003 10.809214 10.209111 4.227289 3.511381 30 C 10.865997 9.435925 8.869644 2.843751 4.834318 31 C 14.584243 13.101580 12.564400 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177895 33 H 2.148647 3.228254 2.129892 7.348112 14.530748 34 H 5.852560 4.211134 4.460625 4.124710 11.207371 35 H 7.527438 6.992475 6.631732 5.388815 10.715945 36 H 6.043898 4.889515 4.045173 2.564760 9.716893 37 H 10.054822 8.032607 8.076626 3.348709 7.733641 38 H 11.852762 9.950856 9.786016 4.090291 5.633831 39 H 13.956591 12.179333 11.879768 5.838748 3.489605 40 H 12.511711 11.286180 10.589258 4.860617 3.493034 41 H 10.090122 8.811866 8.149823 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960681 12.152918 43 H 4.154911 2.790450 2.084614 5.115220 12.454143 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680084 4.131123 2.687286 1.565048 0.000000 16 C 5.075404 5.052006 3.896610 2.591105 1.482717 17 C 5.831824 5.769942 4.997889 3.828725 2.454723 18 C 6.420093 5.923791 5.313465 4.369764 2.813792 19 C 5.880961 5.002145 4.510771 3.882127 2.425415 20 C 4.915475 3.924091 3.181872 2.683271 1.472572 21 C 5.488508 4.801293 2.599131 1.471723 1.581687 22 C 6.617468 6.182499 3.884516 2.622742 2.681128 23 C 8.507604 8.410280 6.087728 4.796096 4.887174 24 C 8.803027 8.386422 6.042510 4.837522 4.723846 25 C 10.203481 9.658059 7.322805 6.191118 5.953958 26 C 11.288791 10.873969 8.488805 7.335700 7.193060 27 C 12.581051 12.067129 9.696151 8.585983 8.361282 28 C 12.892435 12.178956 9.888083 8.853127 8.484806 29 C 11.961972 11.113198 8.913055 7.937715 7.470606 30 C 10.597491 9.809870 7.586684 6.568780 6.139920 31 C 14.289506 13.516051 11.248593 10.248157 9.840702 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878651 4.062494 4.430559 34 H 5.123573 5.452551 4.160393 2.760435 2.221624 35 H 7.487812 6.976940 6.342146 5.359615 3.797978 36 H 5.964515 4.904571 2.758845 2.181698 2.211476 37 H 9.279817 9.333727 7.032226 5.737960 5.863564 38 H 11.218089 10.984320 8.576783 7.390347 7.387649 39 H 13.432851 13.002707 10.603232 9.479048 9.310652 40 H 12.389239 11.395552 9.305748 8.417702 7.852794 41 H 9.921514 9.004406 6.888199 5.944423 5.410482 42 H 4.144099 2.666176 1.086697 2.175199 2.895938 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725790 4.038872 3.620607 2.644912 22 C 3.104060 4.127107 4.621815 4.560532 3.864022 23 C 4.749556 5.578029 6.285462 6.595029 6.128449 24 C 4.827622 5.531197 5.927171 6.117632 5.736733 25 C 6.067542 6.585335 6.785152 7.002182 6.782385 26 C 7.181471 7.699328 8.009335 8.322447 8.108986 27 C 8.371916 8.778158 8.951708 9.268424 9.156051 28 C 8.607276 8.896237 8.841063 9.080269 9.073089 29 C 7.711398 7.960734 7.756703 7.893843 7.915858 30 C 6.402111 6.755999 6.652870 6.765518 6.684014 31 C 9.965114 10.178161 10.037192 10.281038 10.346882 32 H 5.610214 6.297478 7.014730 6.626630 5.763080 33 H 5.521720 6.145542 6.050674 4.955825 3.930067 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378067 4.351438 3.677939 2.713042 37 H 5.576286 6.349192 7.144600 7.560273 7.137609 38 H 7.277470 7.885966 8.378673 8.743466 8.450260 39 H 9.256144 9.672109 9.917076 10.284017 10.163952 40 H 8.173675 8.321150 7.930507 7.993049 8.107848 41 H 5.810684 6.126955 5.869586 5.857337 5.793984 42 H 4.299662 5.241498 5.259018 4.250282 2.948864 43 H 4.684335 5.885550 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467979 10.897945 33 H 5.015762 6.466239 8.799934 8.613841 9.790038 34 H 2.970567 3.095087 4.331098 4.712685 6.045196 35 H 4.853013 5.237639 6.648650 6.199343 6.863554 36 H 1.085218 2.126521 4.476676 3.905413 4.939796 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841483 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155281 6.490845 6.216832 7.364728 43 H 3.071436 4.103665 6.084772 6.131392 7.412068 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745112 11.370416 33 H 11.060653 12.184831 12.180478 11.044721 9.796933 34 H 7.015327 8.278852 8.687524 7.934723 6.606619 35 H 8.041270 8.861553 8.658087 7.583723 6.612729 36 H 6.244977 7.312058 7.310666 6.236730 4.949912 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609166 9.727365 9.769080 8.696817 7.431327 43 H 8.483109 9.704579 9.980990 9.093749 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076723 5.522964 6.069695 0.000000 35 H 9.764707 8.052935 7.048903 4.189956 0.000000 36 H 8.628131 6.888607 4.887032 3.979839 5.095568 37 H 6.626177 9.743991 9.777933 5.031109 7.448051 38 H 4.584320 11.783613 11.265976 6.951117 8.482771 39 H 2.673876 14.058049 13.157532 9.082798 9.814561 40 H 2.675495 13.214889 11.231990 8.519253 7.681330 41 H 4.599063 10.739681 8.923918 6.167843 5.861551 42 H 11.075952 5.193386 2.573586 4.777062 6.232665 43 H 11.342329 4.808169 3.534773 4.762614 7.302987 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283904 0.000000 39 H 8.303461 4.712073 2.456257 0.000000 40 H 6.566181 6.320942 4.954723 4.299458 0.000000 41 H 4.166705 4.772109 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825659 10.684828 8.972524 43 H 3.210386 6.966715 8.492557 10.558862 9.547264 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241873 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911944367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2570992488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2669 608. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001140 -0.000000246 0.000000039 2 9 -0.000000228 -0.000001776 -0.000000021 3 9 -0.000001046 0.000000833 -0.000000038 4 8 0.000000999 0.000000411 0.000000095 5 1 0.000001106 0.000000517 0.000000045 6 7 -0.000000030 0.000001422 0.000000038 7 7 0.000000832 0.000000949 0.000000009 8 7 0.000000205 0.000001374 0.000000013 9 7 0.000000135 -0.000000081 0.000000111 10 7 -0.000000779 -0.000001149 -0.000000053 11 6 0.000000670 0.000001073 -0.000000043 12 6 -0.000000216 0.000001615 -0.000000101 13 6 0.000000222 0.000001368 -0.000000014 14 6 0.000000326 0.000000540 -0.000000007 15 6 -0.000000315 0.000000141 0.000000018 16 6 0.000000018 -0.000000680 0.000000054 17 6 -0.000000465 -0.000001059 -0.000000018 18 6 -0.000001257 -0.000001056 -0.000000078 19 6 -0.000001400 -0.000000346 -0.000000077 20 6 -0.000000985 0.000000170 -0.000000032 21 6 0.000000016 0.000000461 -0.000000044 22 6 0.000000297 0.000000118 0.000000024 23 6 0.000001041 -0.000000492 0.000000094 24 6 0.000000474 -0.000000328 0.000000015 25 6 0.000000183 -0.000000554 0.000000006 26 6 0.000000607 -0.000000752 -0.000000005 27 6 0.000000376 -0.000001151 -0.000000011 28 6 -0.000000307 -0.000000844 -0.000000081 29 6 -0.000000707 -0.000000477 -0.000000217 30 6 -0.000000501 -0.000000431 -0.000000034 31 6 -0.000000750 -0.000000834 0.000000242 32 1 0.000000981 0.000000876 0.000000063 33 1 -0.000000713 0.000001820 -0.000000076 34 1 0.000000543 -0.000000706 0.000000043 35 1 -0.000001509 -0.000001417 -0.000000123 36 1 -0.000000375 0.000000797 -0.000000031 37 1 0.000001517 -0.000000786 0.000000077 38 1 0.000001164 -0.000000800 0.000000113 39 1 0.000000706 -0.000001122 0.000000104 40 1 -0.000001330 -0.000000471 -0.000000051 41 1 -0.000000897 -0.000000229 -0.000000024 42 1 -0.000000315 0.000001574 -0.000000045 43 1 0.000000568 0.000001728 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000071 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 147 215 DE= -3.14D-11 DEPred=-1.78D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00344 0.00454 0.00672 0.01076 0.01348 Eigenvalues --- 0.01380 0.01578 0.01600 0.01777 0.01833 Eigenvalues --- 0.01908 0.01963 0.02054 0.02082 0.02107 Eigenvalues --- 0.02142 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02425 Eigenvalues --- 0.02487 0.02536 0.02639 0.02688 0.03201 Eigenvalues --- 0.03664 0.04446 0.04909 0.05536 0.05633 Eigenvalues --- 0.05891 0.06271 0.06779 0.06978 0.07435 Eigenvalues --- 0.08236 0.08818 0.09328 0.10627 0.12356 Eigenvalues --- 0.13230 0.15404 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16059 0.16100 0.16255 Eigenvalues --- 0.16861 0.17620 0.19516 0.21165 0.21432 Eigenvalues --- 0.22018 0.22627 0.22922 0.23681 0.23900 Eigenvalues --- 0.24066 0.24750 0.24831 0.24986 0.25035 Eigenvalues --- 0.25756 0.25945 0.25984 0.27281 0.28037 Eigenvalues --- 0.29655 0.30246 0.31090 0.32199 0.33188 Eigenvalues --- 0.33460 0.33894 0.34436 0.34980 0.35040 Eigenvalues --- 0.35215 0.35341 0.35398 0.35422 0.35460 Eigenvalues --- 0.35531 0.35620 0.35672 0.35911 0.36051 Eigenvalues --- 0.36102 0.36675 0.38028 0.41215 0.42564 Eigenvalues --- 0.42712 0.44313 0.44865 0.45904 0.46638 Eigenvalues --- 0.47520 0.47778 0.48422 0.49863 0.50510 Eigenvalues --- 0.51941 0.52308 0.52838 0.53386 0.54611 Eigenvalues --- 0.55741 0.56747 0.58351 0.59783 0.61583 Eigenvalues --- 0.64328 0.69057 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.01037747D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44371330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 -0.00000 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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-0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.469689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678126 5.265801 7.283551 2 9 0 -1.111004 8.029984 3.892700 3 9 0 3.897592 9.709780 3.962328 4 8 0 3.114815 5.645538 4.846771 5 1 0 3.305233 5.419890 3.914595 6 7 0 5.271699 7.433089 0.934594 7 7 0 4.407544 6.016285 2.458089 8 7 0 4.979580 7.079155 3.073193 9 7 0 2.051268 7.512397 8.467071 10 7 0 -0.486716 9.388443 15.400619 11 6 0 4.606388 6.279131 1.178554 12 6 0 5.483536 7.910212 2.148513 13 6 0 4.950063 7.183759 4.521731 14 6 0 3.545538 6.938751 5.042115 15 6 0 2.435107 8.036279 4.933700 16 6 0 1.072688 7.564826 4.587297 17 6 0 0.123248 8.443627 4.216038 18 6 0 0.363696 9.863851 4.398287 19 6 0 1.651377 10.255466 4.347507 20 6 0 2.672403 9.404201 4.442836 21 6 0 3.087056 7.561468 6.294307 22 6 0 2.307731 6.889526 7.353864 23 6 0 1.028096 5.482517 8.855829 24 6 0 1.325772 6.727935 9.335110 25 6 0 0.937902 7.282069 10.646782 26 6 0 0.400857 6.469993 11.652991 27 6 0 0.030723 7.006950 12.875407 28 6 0 0.199869 8.375809 13.111760 29 6 0 0.742323 9.196078 12.116984 30 6 0 1.107100 8.648736 10.896929 31 6 0 -0.179879 8.936364 14.377825 32 1 0 4.258769 5.613530 0.402121 33 1 0 5.981520 8.834251 2.400739 34 1 0 0.846885 6.508612 4.651926 35 1 0 -0.458184 10.489133 4.741276 36 1 0 3.722763 8.338686 6.706018 37 1 0 0.461444 4.693835 9.328481 38 1 0 0.278797 5.404576 11.491289 39 1 0 -0.383026 6.371463 13.650066 40 1 0 0.874000 10.256031 12.302711 41 1 0 1.528078 9.277147 10.121284 42 1 0 5.324955 8.165705 4.797677 43 1 0 5.599268 6.415120 4.949535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975408 5.283237 0.000000 4 O 2.854150 4.945036 4.232381 0.000000 5 H 3.744474 5.129933 4.330858 0.977819 0.000000 6 N 7.610530 7.060140 4.029723 4.811717 4.098825 7 N 5.594465 6.047103 4.020533 2.741242 1.921506 8 N 5.649333 6.218592 2.980175 2.945877 2.502910 9 N 2.566544 5.585046 5.341359 4.209854 5.164887 10 N 9.357858 11.604626 12.253975 11.762825 12.730163 11 C 6.846353 6.566631 4.474499 4.010243 3.149162 12 C 6.916840 6.822352 3.007256 4.245020 3.750434 13 C 4.691672 6.152097 2.793100 2.416591 2.487029 14 C 3.363038 4.918875 2.994743 1.376983 1.906827 15 C 3.710845 3.695757 2.425496 2.487007 2.939590 16 C 3.594699 2.338236 3.601597 2.814476 3.168207 17 C 4.682505 1.341278 3.989133 4.144466 4.399873 18 C 5.585207 2.406953 3.564018 5.056081 5.351204 19 C 5.789458 3.576362 2.343421 4.862341 5.128884 20 C 5.117089 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859108 3.272666 2.401441 3.208893 22 C 1.742937 4.996804 4.688711 2.912801 3.870842 23 C 1.715099 5.974779 7.074610 4.522557 5.441055 24 C 2.543793 6.103526 6.661264 4.951509 5.917029 25 C 3.990563 7.097536 7.702952 6.407598 7.375250 26 C 4.708874 8.058623 9.048186 7.373596 8.331920 27 C 6.083945 9.112583 10.084688 8.707701 9.671470 28 C 6.769447 9.318211 9.958149 9.179397 10.147344 29 C 6.299593 8.510784 8.758883 8.431551 9.386549 30 C 4.982652 7.373063 7.549924 7.046597 8.000639 31 C 8.200850 10.565338 11.211892 10.607805 11.575439 32 H 7.357630 6.845280 5.439190 4.589615 3.644749 33 H 7.422594 7.292235 2.747339 4.936494 4.594795 34 H 3.026713 2.593130 4.475470 2.434413 2.787911 35 H 6.189521 2.682101 4.492987 6.019789 6.367411 36 H 3.735868 5.601371 3.072181 3.328581 4.060265 37 H 2.447283 6.568881 8.109402 5.294510 6.158283 38 H 4.436489 8.158607 9.397644 7.228463 8.158789 39 H 6.782577 9.924054 11.104968 9.500519 10.454098 40 H 7.123270 8.923218 8.888335 9.048146 9.982968 41 H 4.915907 6.878621 6.613207 6.597485 7.520619 42 H 5.280944 6.500690 2.262595 3.352368 3.521167 43 H 4.705733 6.982295 3.837325 2.602946 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192416 6.625576 6.152774 0.000000 10 N 15.692311 14.241991 13.681324 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201591 14.609839 13 C 3.610147 2.432270 1.452609 4.906804 12.359992 14 C 4.482826 2.875967 2.439845 3.780508 11.382384 15 C 4.939933 3.754934 3.294224 3.592562 10.950881 16 C 5.566982 4.248855 4.218079 4.001627 11.076338 17 C 6.188345 5.228533 5.172218 4.759804 11.240977 18 C 6.480299 5.909385 5.551287 4.993219 11.045384 19 C 5.720186 5.397871 4.773863 4.965395 11.291344 20 C 4.790551 4.292773 3.550327 4.489900 11.404091 21 C 5.789272 4.341411 3.766942 2.407523 9.951612 22 C 7.091375 5.398183 5.049642 1.301142 8.877149 23 C 9.195590 7.255113 7.183479 2.306171 7.770790 24 C 9.307860 7.569490 7.258462 1.376668 6.866863 25 C 10.636315 8.983058 8.586943 2.458409 5.391225 26 C 11.812565 10.040200 9.744163 3.736381 4.832168 27 C 13.047315 11.342773 10.980883 4.875602 3.509408 28 C 13.224808 11.694981 11.193738 5.074080 2.595323 29 C 12.192999 10.809217 10.209107 4.227290 3.511381 30 C 10.865993 9.435929 8.869641 2.843752 4.834318 31 C 14.584238 13.101581 12.564392 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148647 3.228254 2.129892 7.348100 14.530729 34 H 5.852537 4.211128 4.460615 4.124737 11.207422 35 H 7.527403 6.992468 6.631721 5.388864 10.716059 36 H 6.043893 4.889517 4.045173 2.564754 9.716881 37 H 10.054819 8.032612 8.076628 3.348709 7.733641 38 H 11.852752 9.950851 9.786006 4.090287 5.633832 39 H 13.956583 12.179330 11.879757 5.838746 3.489606 40 H 12.511709 11.286185 10.589256 4.860619 3.493034 41 H 10.090120 8.811873 8.149823 2.474771 5.651828 42 H 3.932299 3.306860 2.067298 4.960674 12.152899 43 H 4.154914 2.790444 2.084614 5.115212 12.454116 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060493 3.615592 1.517734 0.000000 15 C 4.680080 4.131111 2.687287 1.565049 0.000000 16 C 5.075389 5.051983 3.896607 2.591104 1.482717 17 C 5.831800 5.769911 4.997885 3.828723 2.454722 18 C 6.420073 5.923761 5.313463 4.369765 2.813793 19 C 5.880952 5.002123 4.510773 3.882129 2.425417 20 C 4.915475 3.924078 3.181874 2.683271 1.472571 21 C 5.488506 4.801287 2.599132 1.471723 1.581688 22 C 6.617467 6.182493 3.884517 2.622742 2.681131 23 C 8.507604 8.410276 6.087730 4.796097 4.887175 24 C 8.803027 8.386416 6.042506 4.837522 4.723855 25 C 10.203481 9.658050 7.322797 6.191117 5.953971 26 C 11.288789 10.873958 8.488793 7.335696 7.193073 27 C 12.581049 12.067117 9.696137 8.585979 8.361297 28 C 12.892435 12.178945 9.888070 8.853124 8.484824 29 C 11.961975 11.113189 8.913045 7.937715 7.470624 30 C 10.597493 9.809863 7.586678 6.568781 6.139936 31 C 14.289507 13.516040 11.248579 10.248155 9.840722 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062487 4.430542 34 H 5.123557 5.452531 4.160389 2.760434 2.221623 35 H 7.487789 6.976911 6.342147 5.359618 3.797980 36 H 5.964514 4.904566 2.758846 2.181697 2.211475 37 H 9.279819 9.333725 7.032230 5.737962 5.863563 38 H 11.218083 10.984306 8.576768 7.390341 7.387659 39 H 13.432848 13.002694 10.603215 9.479043 9.310668 40 H 12.389243 11.395545 9.305741 8.417703 7.852814 41 H 9.921518 9.004401 6.888197 5.944426 5.410498 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901872 3.177172 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640374 3.725797 4.038879 3.620612 2.644910 22 C 3.104071 4.127123 4.621830 4.560541 3.864021 23 C 4.749565 5.578044 6.285475 6.595035 6.128447 24 C 4.827646 5.531234 5.927206 6.117653 5.736738 25 C 6.067577 6.585389 6.785204 7.002214 6.782395 26 C 7.181508 7.699387 8.009393 8.322481 8.108997 27 C 8.371958 8.778227 8.951777 9.268465 9.156066 28 C 8.607322 8.896310 8.841138 9.080315 9.073106 29 C 7.711441 7.960803 7.756775 7.893887 7.915875 30 C 6.402149 6.756059 6.652932 6.765556 6.684027 31 C 9.965164 10.178241 10.037275 10.281090 10.346903 32 H 5.610202 6.297456 7.014711 6.626624 5.763082 33 H 5.521695 6.145507 6.050639 4.955795 3.930046 34 H 1.082012 2.111381 3.399328 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480049 4.378072 4.351446 3.677942 2.713037 37 H 5.576292 6.349203 7.144608 7.560276 7.137605 38 H 7.277503 7.886019 8.378723 8.743496 8.450268 39 H 9.256188 9.672180 9.917146 10.284059 10.163968 40 H 8.173719 8.321221 7.930582 7.993096 8.107867 41 H 5.810718 6.127008 5.869642 5.857372 5.793997 42 H 4.299661 5.241497 5.259020 4.250286 2.948866 43 H 4.684332 5.885546 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448265 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950487 3.764434 2.421399 30 C 5.127036 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050945 9.467981 10.897948 33 H 5.015753 6.466231 8.799928 8.613830 9.790025 34 H 2.970570 3.095099 4.331110 4.712711 6.045231 35 H 4.853025 5.237658 6.648667 6.199388 6.863623 36 H 1.085218 2.126520 4.476676 3.905408 4.939789 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404963 40 H 6.946884 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737272 4.031200 2.675346 2.145878 42 H 2.759202 4.155282 6.490847 6.216827 7.364718 43 H 3.071439 4.103667 6.084776 6.131386 7.412055 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243899 13.624969 12.745119 11.370422 33 H 11.060637 12.184814 12.180462 11.044706 9.796920 34 H 7.015365 8.278895 8.687569 7.934765 6.606656 35 H 8.041345 8.861642 8.658185 7.583817 6.612809 36 H 6.244967 7.312048 7.310656 6.236722 4.949905 37 H 2.926048 4.256372 5.285693 5.303285 4.303270 38 H 1.084509 2.131883 3.385319 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609152 9.727349 9.769064 8.696806 7.431318 43 H 8.483090 9.704556 9.980969 9.093733 7.780753 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469368 4.163579 0.000000 34 H 10.076772 5.522949 6.069672 0.000000 35 H 9.764815 8.052913 7.048868 4.189956 0.000000 36 H 8.628120 6.888607 4.887024 3.979842 5.095581 37 H 6.626177 9.743994 9.777929 5.031118 7.448063 38 H 4.584321 11.783611 11.265959 6.951151 8.482837 39 H 2.673877 14.058050 13.157513 9.082842 9.814652 40 H 2.675496 13.214898 11.231976 8.519296 7.681429 41 H 4.599064 10.739688 8.923908 6.167875 5.861623 42 H 11.075935 5.193387 2.573587 4.777060 6.232671 43 H 11.342304 4.808166 3.534781 4.762611 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585493 2.283911 0.000000 39 H 8.303450 4.712077 2.456258 0.000000 40 H 6.566174 6.320939 4.954723 4.299458 0.000000 41 H 4.166701 4.772105 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825643 10.684809 8.972513 43 H 3.210392 6.966723 8.492535 10.558835 9.547249 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241861 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2903659024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2562707277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000038 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2160 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001307 -0.000000250 0.000000134 2 9 -0.000000154 -0.000001688 0.000000075 3 9 -0.000001122 0.000000767 -0.000000121 4 8 0.000001018 0.000000374 0.000000113 5 1 0.000001086 0.000000582 0.000000068 6 7 0.000000036 0.000001361 0.000000116 7 7 0.000000681 0.000001051 0.000000007 8 7 0.000000261 0.000001312 0.000000000 9 7 0.000000098 0.000000057 -0.000000047 10 7 -0.000000909 -0.000001096 0.000000026 11 6 0.000000673 0.000001097 -0.000000121 12 6 -0.000000195 0.000001676 -0.000000184 13 6 0.000000279 0.000001391 0.000000029 14 6 0.000000265 0.000000381 0.000000005 15 6 -0.000000106 0.000000304 0.000000178 16 6 0.000000076 -0.000000741 -0.000000014 17 6 -0.000000656 -0.000001241 -0.000000071 18 6 -0.000001172 -0.000000728 -0.000000006 19 6 -0.000001359 -0.000000711 -0.000000012 20 6 -0.000001070 0.000000347 -0.000000192 21 6 0.000000027 0.000000566 -0.000000208 22 6 0.000000239 0.000000120 -0.000000016 23 6 0.000001022 -0.000000666 0.000000147 24 6 0.000000422 -0.000000440 0.000000009 25 6 0.000000218 -0.000000596 0.000000000 26 6 0.000000475 -0.000000833 0.000000214 27 6 0.000000356 -0.000001082 -0.000000022 28 6 -0.000000386 -0.000000729 0.000000084 29 6 -0.000000773 -0.000000563 -0.000000114 30 6 -0.000000411 -0.000000176 0.000000124 31 6 -0.000000521 -0.000001047 -0.000000275 32 1 0.000000952 0.000000900 0.000000113 33 1 -0.000000668 0.000001752 -0.000000081 34 1 0.000000532 -0.000000678 0.000000051 35 1 -0.000001534 -0.000001449 -0.000000055 36 1 -0.000000412 0.000000720 -0.000000030 37 1 0.000001582 -0.000000746 0.000000062 38 1 0.000001151 -0.000000749 0.000000121 39 1 0.000000698 -0.000001093 0.000000008 40 1 -0.000001329 -0.000000533 -0.000000093 41 1 -0.000000880 -0.000000250 0.000000013 42 1 -0.000000300 0.000001534 -0.000000057 43 1 0.000000502 0.000001792 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 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 0.000000209 RMS 0.000000067 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.50D-11 DEPred=-2.47D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00344 0.00454 0.00672 0.01076 0.01348 Eigenvalues --- 0.01380 0.01578 0.01600 0.01777 0.01833 Eigenvalues --- 0.01908 0.01963 0.02054 0.02082 0.02107 Eigenvalues --- 0.02142 0.02165 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02425 Eigenvalues --- 0.02487 0.02536 0.02639 0.02688 0.03201 Eigenvalues --- 0.03664 0.04446 0.04909 0.05536 0.05633 Eigenvalues --- 0.05891 0.06271 0.06779 0.06978 0.07435 Eigenvalues --- 0.08236 0.08818 0.09328 0.10627 0.12356 Eigenvalues --- 0.13230 0.15404 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16059 0.16100 0.16255 Eigenvalues --- 0.16861 0.17620 0.19516 0.21165 0.21432 Eigenvalues --- 0.22018 0.22627 0.22922 0.23681 0.23900 Eigenvalues --- 0.24066 0.24750 0.24831 0.24986 0.25035 Eigenvalues --- 0.25756 0.25945 0.25984 0.27281 0.28037 Eigenvalues --- 0.29655 0.30246 0.31090 0.32199 0.33188 Eigenvalues --- 0.33460 0.33894 0.34436 0.34980 0.35040 Eigenvalues --- 0.35215 0.35341 0.35398 0.35422 0.35460 Eigenvalues --- 0.35531 0.35620 0.35672 0.35911 0.36051 Eigenvalues --- 0.36102 0.36675 0.38028 0.41215 0.42564 Eigenvalues --- 0.42712 0.44313 0.44865 0.45904 0.46638 Eigenvalues --- 0.47520 0.47778 0.48422 0.49863 0.50510 Eigenvalues --- 0.51941 0.52308 0.52838 0.53386 0.54611 Eigenvalues --- 0.55741 0.56747 0.58351 0.59783 0.61583 Eigenvalues --- 0.64328 0.69057 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.38004164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44371402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00001 0.00001 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75177 0.00000 0.00000 -0.00001 -0.00001 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08227 0.00000 0.00000 0.00002 0.00002 -0.08225 D76 3.04456 0.00000 0.00000 0.00002 0.00002 3.04458 D77 1.24678 0.00000 0.00000 0.00002 0.00002 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D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.619242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678165 5.265788 7.283561 2 9 0 -1.111014 8.029997 3.892759 3 9 0 3.897586 9.709774 3.962304 4 8 0 3.114818 5.645536 4.846767 5 1 0 3.305228 5.419892 3.914588 6 7 0 5.271696 7.433083 0.934581 7 7 0 4.407531 6.016288 2.458078 8 7 0 4.979577 7.079154 3.073181 9 7 0 2.051277 7.512395 8.467070 10 7 0 -0.486762 9.388455 15.400593 11 6 0 4.606375 6.279131 1.178542 12 6 0 5.483538 7.910206 2.148499 13 6 0 4.950065 7.183758 4.521718 14 6 0 3.545543 6.938749 5.042110 15 6 0 2.435114 8.036279 4.933706 16 6 0 1.072688 7.564830 4.587320 17 6 0 0.123245 8.443635 4.216080 18 6 0 0.363699 9.863858 4.398330 19 6 0 1.651380 10.255467 4.347530 20 6 0 2.672406 9.404200 4.442838 21 6 0 3.087071 7.561465 6.294308 22 6 0 2.307749 6.889521 7.353866 23 6 0 1.028128 5.482505 8.855837 24 6 0 1.325787 6.727929 9.335111 25 6 0 0.937906 7.282067 10.646778 26 6 0 0.400848 6.469995 11.652983 27 6 0 0.030703 7.006956 12.875394 28 6 0 0.199848 8.375815 13.111745 29 6 0 0.742315 9.196080 12.116973 30 6 0 1.107103 8.648734 10.896923 31 6 0 -0.179913 8.936374 14.377804 32 1 0 4.258750 5.613532 0.402111 33 1 0 5.981531 8.834241 2.400723 34 1 0 0.846884 6.508617 4.651950 35 1 0 -0.458173 10.489141 4.741336 36 1 0 3.722783 8.338680 6.706017 37 1 0 0.461486 4.693818 9.328491 38 1 0 0.278786 5.404578 11.491283 39 1 0 -0.383057 6.371472 13.650050 40 1 0 0.873990 10.256033 12.302698 41 1 0 1.528090 9.277143 10.121281 42 1 0 5.324957 8.165705 4.797663 43 1 0 5.599273 6.415120 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854146 4.945042 4.232379 0.000000 5 H 3.744471 5.129943 4.330849 0.977819 0.000000 6 N 7.610531 7.060178 4.029715 4.811719 4.098826 7 N 5.594459 6.047120 4.020519 2.741240 1.921505 8 N 5.649329 6.218609 2.980169 2.945877 2.502911 9 N 2.566544 5.585008 5.341371 4.209854 5.164887 10 N 9.357857 11.604539 12.253988 11.762826 12.730161 11 C 6.846352 6.566661 4.474486 4.010244 3.149162 12 C 6.916840 6.822383 3.007254 4.245022 3.750436 13 C 4.691664 6.152104 2.793101 2.416591 2.487030 14 C 3.363035 4.918877 2.994745 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487008 2.939589 16 C 3.594707 2.338236 3.601594 2.814479 3.168211 17 C 4.682513 1.341278 3.989131 4.144470 4.399879 18 C 5.585215 2.406954 3.564017 5.056084 5.351208 19 C 5.789464 3.576360 2.343421 4.862340 5.128882 20 C 5.117096 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859102 3.272676 2.401442 3.208893 22 C 1.742937 4.996788 4.688721 2.912801 3.870841 23 C 1.715099 5.974762 7.074621 4.522554 5.441052 24 C 2.543793 6.103488 6.661276 4.951509 5.917028 25 C 3.990563 7.097481 7.702965 6.407598 7.375249 26 C 4.708875 8.058561 9.048198 7.373598 8.331921 27 C 6.083945 9.112511 10.084701 8.707703 9.671470 28 C 6.769447 9.318135 9.958162 9.179397 10.147343 29 C 6.299594 8.510715 8.758895 8.431550 9.386546 30 C 4.982652 7.373004 7.549937 7.046596 8.000637 31 C 8.200849 10.565256 11.211904 10.607805 11.575437 32 H 7.357629 6.845311 5.439174 4.589615 3.644749 33 H 7.422596 7.292268 2.747348 4.936498 4.594797 34 H 3.026720 2.593131 4.475467 2.434417 2.787917 35 H 6.189528 2.682102 4.492988 6.019791 6.367415 36 H 3.735865 5.601366 3.072200 3.328581 4.060265 37 H 2.447283 6.568868 8.109412 5.294506 6.158279 38 H 4.436490 8.158549 9.397656 7.228467 8.158792 39 H 6.782577 9.923979 11.104981 9.500522 10.454099 40 H 7.123271 8.923147 8.888347 9.048144 9.982965 41 H 4.915907 6.878570 6.613220 6.597482 7.520615 42 H 5.280938 6.500691 2.262600 3.352369 3.521167 43 H 4.705720 6.982300 3.837327 2.602947 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625575 6.152778 0.000000 10 N 15.692317 14.241991 13.681331 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201598 14.609850 13 C 3.610147 2.432270 1.452609 4.906809 12.360004 14 C 4.482830 2.875966 2.439846 3.780509 11.382386 15 C 4.939944 3.754934 3.294228 3.592554 10.950865 16 C 5.567003 4.248861 4.218089 4.001605 11.076298 17 C 6.188376 5.228545 5.172232 4.759772 11.240913 18 C 6.480329 5.909394 5.551299 4.993189 11.045319 19 C 5.720206 5.397872 4.773868 4.965377 11.291305 20 C 4.790562 4.292770 3.550329 4.489896 11.404077 21 C 5.789278 4.341410 3.766943 2.407524 9.951613 22 C 7.091380 5.398181 5.049643 1.301142 8.877149 23 C 9.195592 7.255109 7.183477 2.306171 7.770790 24 C 9.307864 7.569488 7.258464 1.376669 6.866863 25 C 10.636321 8.983056 8.586947 2.458409 5.391225 26 C 11.812571 10.040201 9.744169 3.736383 4.832167 27 C 13.047322 11.342774 10.980890 4.875604 3.509407 28 C 13.224814 11.694981 11.193744 5.074080 2.595322 29 C 12.193004 10.809215 10.209111 4.227289 3.511381 30 C 10.865998 9.435926 8.869644 2.843751 4.834318 31 C 14.584244 13.101580 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177898 33 H 2.148646 3.228254 2.129892 7.348111 14.530746 34 H 5.852558 4.211136 4.460625 4.124715 11.207382 35 H 7.527435 6.992478 6.631732 5.388826 10.715973 36 H 6.043898 4.889516 4.045174 2.564759 9.716890 37 H 10.054821 8.032607 8.076625 3.348709 7.733641 38 H 11.852760 9.950854 9.786014 4.090291 5.633831 39 H 13.956590 12.179332 11.879765 5.838748 3.489605 40 H 12.511713 11.286182 10.589259 4.860618 3.493034 41 H 10.090124 8.811869 8.149824 2.474768 5.651827 42 H 3.932299 3.306860 2.067297 4.960680 12.152914 43 H 4.154912 2.790449 2.084614 5.115216 12.454134 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060495 3.615597 1.517734 0.000000 15 C 4.680086 4.131122 2.687286 1.565049 0.000000 16 C 5.075404 5.052003 3.896610 2.591105 1.482717 17 C 5.831824 5.769938 4.997889 3.828725 2.454723 18 C 6.420094 5.923787 5.313465 4.369765 2.813793 19 C 5.880963 5.002142 4.510771 3.882127 2.425415 20 C 4.915478 3.924089 3.181873 2.683271 1.472572 21 C 5.488508 4.801292 2.599131 1.471723 1.581687 22 C 6.617468 6.182498 3.884516 2.622742 2.681128 23 C 8.507604 8.410279 6.087728 4.796096 4.887175 24 C 8.803027 8.386422 6.042509 4.837522 4.723848 25 C 10.203482 9.658058 7.322803 6.191118 5.953961 26 C 11.288791 10.873968 8.488802 7.335699 7.193063 27 C 12.581051 12.067127 9.696147 8.585982 8.361286 28 C 12.892436 12.178955 9.888079 8.853126 8.484811 29 C 11.961974 11.113197 8.913052 7.937715 7.470611 30 C 10.597493 9.809870 7.586682 6.568781 6.139924 31 C 14.289507 13.516050 11.248589 10.248156 9.840707 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062493 4.430556 34 H 5.123573 5.452548 4.160393 2.760435 2.221624 35 H 7.487812 6.976936 6.342146 5.359616 3.797979 36 H 5.964516 4.904571 2.758845 2.181698 2.211475 37 H 9.279816 9.333726 7.032226 5.737960 5.863564 38 H 11.218087 10.984317 8.576780 7.390346 7.387652 39 H 13.432850 13.002705 10.603228 9.479047 9.310656 40 H 12.389241 11.395552 9.305746 8.417702 7.852799 41 H 9.921517 9.004407 6.888198 5.944424 5.410487 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901874 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725791 4.038873 3.620608 2.644912 22 C 3.104062 4.127110 4.621818 4.560534 3.864022 23 C 4.749558 5.578033 6.285466 6.595031 6.128450 24 C 4.827627 5.531205 5.927180 6.117638 5.736736 25 C 6.067550 6.585347 6.785164 7.002191 6.782390 26 C 7.181479 7.699341 8.009349 8.322456 8.108990 27 C 8.371925 8.778173 8.951725 9.268435 9.156056 28 C 8.607286 8.896254 8.841081 9.080281 9.073095 29 C 7.711407 7.960749 7.756721 7.893855 7.915864 30 C 6.402120 6.756013 6.652886 6.765529 6.684019 31 C 9.965125 10.178179 10.037212 10.281052 10.346890 32 H 5.610216 6.297479 7.014732 6.626633 5.763083 33 H 5.521716 6.145536 6.050668 4.955820 3.930063 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351440 3.677940 2.713043 37 H 5.576288 6.349195 7.144603 7.560275 7.137609 38 H 7.277477 7.885977 8.378685 8.743474 8.450264 39 H 9.256154 9.672125 9.917093 10.284028 10.163958 40 H 8.173685 8.321166 7.930525 7.993062 8.107855 41 H 5.810692 6.126967 5.869600 5.857348 5.793989 42 H 4.299661 5.241497 5.259018 4.250281 2.948863 43 H 4.684335 5.885549 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050943 9.467979 10.897946 33 H 5.015761 6.466238 8.799933 8.613840 9.790037 34 H 2.970567 3.095088 4.331100 4.712690 6.045203 35 H 4.853015 5.237643 6.648654 6.199354 6.863570 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946883 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031202 2.675347 2.145878 42 H 2.759201 4.155282 6.490846 6.216832 7.364726 43 H 3.071436 4.103664 6.084771 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624966 12.745115 11.370418 33 H 11.060651 12.184829 12.180476 11.044720 9.796932 34 H 7.015334 8.278860 8.687533 7.934732 6.606627 35 H 8.041288 8.861574 8.658111 7.583745 6.612748 36 H 6.244975 7.312056 7.310664 6.236728 4.949911 37 H 2.926046 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609164 9.727362 9.769076 8.696815 7.431325 43 H 8.483103 9.704572 9.980983 9.093743 7.780760 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469384 4.163579 0.000000 34 H 10.076733 5.522964 6.069691 0.000000 35 H 9.764733 8.052937 7.048897 4.189956 0.000000 36 H 8.628128 6.888608 4.887031 3.979839 5.095571 37 H 6.626177 9.743990 9.777932 5.031110 7.448055 38 H 4.584320 11.783611 11.265973 6.951123 8.482786 39 H 2.673876 14.058049 13.157529 9.082807 9.814582 40 H 2.675496 13.214893 11.231989 8.519262 7.681354 41 H 4.599064 10.739684 8.923918 6.167849 5.861568 42 H 11.075948 5.193386 2.573587 4.777061 6.232665 43 H 11.342321 4.808168 3.534775 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585502 2.283906 0.000000 39 H 8.303459 4.712074 2.456257 0.000000 40 H 6.566180 6.320942 4.954723 4.299459 0.000000 41 H 4.166704 4.772109 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825656 10.684824 8.972521 43 H 3.210385 6.966715 8.492551 10.558854 9.547258 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177243 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241870 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908605318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567653521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000028 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001157 -0.000000191 -0.000000000 2 9 -0.000000405 -0.000001833 -0.000000065 3 9 -0.000001037 0.000000880 -0.000000049 4 8 0.000001012 0.000000471 0.000000036 5 1 0.000001100 0.000000471 0.000000060 6 7 -0.000000004 0.000001453 -0.000000011 7 7 0.000000823 0.000000962 0.000000016 8 7 0.000000224 0.000001403 -0.000000013 9 7 0.000000108 -0.000000124 0.000000015 10 7 -0.000000819 -0.000001091 0.000000036 11 6 0.000000630 0.000001054 0.000000023 12 6 -0.000000211 0.000001552 -0.000000017 13 6 0.000000171 0.000001357 -0.000000019 14 6 0.000000276 0.000000720 -0.000000007 15 6 -0.000000531 -0.000000037 -0.000000129 16 6 0.000000018 -0.000000548 0.000000051 17 6 -0.000000047 -0.000001142 0.000000109 18 6 -0.000001453 -0.000001220 -0.000000072 19 6 -0.000001429 0.000000036 -0.000000141 20 6 -0.000000828 -0.000000167 0.000000089 21 6 -0.000000028 0.000000432 0.000000034 22 6 0.000000387 0.000000092 0.000000051 23 6 0.000001081 -0.000000470 0.000000055 24 6 0.000000496 -0.000000250 0.000000088 25 6 0.000000172 -0.000000502 0.000000011 26 6 0.000000673 -0.000000726 -0.000000023 27 6 0.000000369 -0.000000808 0.000000098 28 6 -0.000000351 -0.000000798 0.000000058 29 6 -0.000000814 -0.000000616 0.000000032 30 6 -0.000000563 -0.000000509 -0.000000058 31 6 -0.000000611 -0.000001061 -0.000000194 32 1 0.000000975 0.000000876 0.000000037 33 1 -0.000000713 0.000001835 -0.000000073 34 1 0.000000555 -0.000000614 0.000000035 35 1 -0.000001468 -0.000001403 -0.000000114 36 1 -0.000000377 0.000000811 -0.000000033 37 1 0.000001472 -0.000000837 0.000000120 38 1 0.000001171 -0.000000861 0.000000078 39 1 0.000000712 -0.000001115 0.000000065 40 1 -0.000001326 -0.000000512 -0.000000076 41 1 -0.000000856 -0.000000225 -0.000000059 42 1 -0.000000323 0.000001567 -0.000000046 43 1 0.000000611 0.000001688 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 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 0.000000283 RMS 0.000000071 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 147 217 DE= -1.73D-11 DEPred=-1.62D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00344 0.00470 0.00674 0.01078 0.01348 Eigenvalues --- 0.01382 0.01578 0.01601 0.01776 0.01833 Eigenvalues --- 0.01908 0.01963 0.02055 0.02082 0.02107 Eigenvalues --- 0.02142 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02422 Eigenvalues --- 0.02489 0.02536 0.02638 0.02688 0.03200 Eigenvalues --- 0.03665 0.04481 0.04908 0.05530 0.05633 Eigenvalues --- 0.05892 0.06270 0.06784 0.06983 0.07438 Eigenvalues --- 0.08237 0.08805 0.09324 0.10634 0.12352 Eigenvalues --- 0.13222 0.15400 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16058 0.16096 0.16253 Eigenvalues --- 0.16857 0.17619 0.19516 0.21172 0.21398 Eigenvalues --- 0.22018 0.22626 0.22922 0.23682 0.23900 Eigenvalues --- 0.24077 0.24745 0.24834 0.24987 0.25032 Eigenvalues --- 0.25763 0.25907 0.25982 0.27285 0.28041 Eigenvalues --- 0.29654 0.30241 0.31091 0.32121 0.33187 Eigenvalues --- 0.33483 0.33895 0.34431 0.34980 0.35039 Eigenvalues --- 0.35215 0.35340 0.35398 0.35423 0.35459 Eigenvalues --- 0.35532 0.35620 0.35672 0.35904 0.36053 Eigenvalues --- 0.36110 0.36674 0.37964 0.41155 0.42563 Eigenvalues --- 0.42705 0.44208 0.44853 0.45903 0.46638 Eigenvalues --- 0.47541 0.47769 0.48423 0.49861 0.50521 Eigenvalues --- 0.51893 0.52245 0.52826 0.53348 0.54612 Eigenvalues --- 0.55589 0.56720 0.58349 0.59538 0.61542 Eigenvalues --- 0.64318 0.69041 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.64862565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44265852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 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3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.103532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678121 5.265803 7.283550 2 9 0 -1.111003 8.029983 3.892692 3 9 0 3.897593 9.709781 3.962330 4 8 0 3.114814 5.645538 4.846772 5 1 0 3.305233 5.419890 3.914595 6 7 0 5.271701 7.433088 0.934596 7 7 0 4.407546 6.016284 2.458091 8 7 0 4.979581 7.079155 3.073195 9 7 0 2.051266 7.512397 8.467072 10 7 0 -0.486709 9.388440 15.400622 11 6 0 4.606391 6.279130 1.178555 12 6 0 5.483536 7.910212 2.148514 13 6 0 4.950062 7.183759 4.521732 14 6 0 3.545537 6.938751 5.042115 15 6 0 2.435106 8.036280 4.933699 16 6 0 1.072688 7.564826 4.587294 17 6 0 0.123249 8.443627 4.216033 18 6 0 0.363695 9.863850 4.398281 19 6 0 1.651376 10.255466 4.347504 20 6 0 2.672402 9.404201 4.442835 21 6 0 3.087053 7.561469 6.294307 22 6 0 2.307728 6.889527 7.353864 23 6 0 1.028092 5.482519 8.855829 24 6 0 1.325770 6.727936 9.335110 25 6 0 0.937902 7.282069 10.646783 26 6 0 0.400858 6.469993 11.652992 27 6 0 0.030726 7.006949 12.875409 28 6 0 0.199872 8.375808 13.111762 29 6 0 0.742324 9.196077 12.116986 30 6 0 1.107099 8.648736 10.896930 31 6 0 -0.179874 8.936362 14.377828 32 1 0 4.258773 5.613527 0.402123 33 1 0 5.981520 8.834252 2.400740 34 1 0 0.846885 6.508613 4.651924 35 1 0 -0.458185 10.489133 4.741267 36 1 0 3.722760 8.338687 6.706018 37 1 0 0.461440 4.693837 9.328480 38 1 0 0.278798 5.404576 11.491290 39 1 0 -0.383022 6.371462 13.650069 40 1 0 0.874001 10.256030 12.302713 41 1 0 1.528076 9.277147 10.121285 42 1 0 5.324954 8.165706 4.797679 43 1 0 5.599267 6.415121 4.949537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975407 5.283238 0.000000 4 O 2.854150 4.945035 4.232381 0.000000 5 H 3.744475 5.129932 4.330858 0.977819 0.000000 6 N 7.610529 7.060136 4.029725 4.811716 4.098824 7 N 5.594465 6.047102 4.020535 2.741242 1.921506 8 N 5.649334 6.218590 2.980176 2.945877 2.502910 9 N 2.566544 5.585050 5.341358 4.209854 5.164887 10 N 9.357857 11.604637 12.253974 11.762825 12.730162 11 C 6.846353 6.566629 4.474502 4.010243 3.149162 12 C 6.916840 6.822349 3.007257 4.245019 3.750434 13 C 4.691672 6.152097 2.793100 2.416590 2.487029 14 C 3.363038 4.918874 2.994743 1.376983 1.906827 15 C 3.710844 3.695757 2.425496 2.487007 2.939590 16 C 3.594698 2.338236 3.601597 2.814476 3.168206 17 C 4.682505 1.341278 3.989133 4.144465 4.399872 18 C 5.585207 2.406953 3.564018 5.056081 5.351204 19 C 5.789458 3.576362 2.343421 4.862341 5.128884 20 C 5.117088 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859108 3.272665 2.401441 3.208893 22 C 1.742937 4.996806 4.688710 2.912801 3.870842 23 C 1.715099 5.974782 7.074610 4.522557 5.441055 24 C 2.543793 6.103532 6.661264 4.951509 5.917029 25 C 3.990563 7.097544 7.702951 6.407598 7.375250 26 C 4.708874 8.058632 9.048185 7.373596 8.331920 27 C 6.083945 9.112592 10.084687 8.707701 9.671470 28 C 6.769447 9.318221 9.958149 9.179397 10.147344 29 C 6.299593 8.510793 8.758882 8.431551 9.386549 30 C 4.982652 7.373071 7.549923 7.046597 8.000640 31 C 8.200849 10.565349 11.211891 10.607805 11.575439 32 H 7.357629 6.845277 5.439193 4.589615 3.644749 33 H 7.422594 7.292232 2.747339 4.936494 4.594795 34 H 3.026712 2.593130 4.475470 2.434413 2.787911 35 H 6.189522 2.682101 4.492987 6.019789 6.367411 36 H 3.735868 5.601372 3.072179 3.328581 4.060265 37 H 2.447284 6.568884 8.109402 5.294510 6.158283 38 H 4.436489 8.158615 9.397643 7.228462 8.158789 39 H 6.782577 9.924064 11.104968 9.500519 10.454097 40 H 7.123270 8.923227 8.888334 9.048146 9.982969 41 H 4.915907 6.878628 6.613206 6.597485 7.520619 42 H 5.280945 6.500689 2.262594 3.352368 3.521167 43 H 4.705734 6.982294 3.837325 2.602946 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192416 6.625576 6.152774 0.000000 10 N 15.692310 14.241990 13.681323 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201590 14.609838 13 C 3.610147 2.432270 1.452609 4.906804 12.359990 14 C 4.482826 2.875967 2.439845 3.780508 11.382383 15 C 4.939933 3.754935 3.294224 3.592563 10.950883 16 C 5.566980 4.248855 4.218079 4.001630 11.076342 17 C 6.188342 5.228533 5.172217 4.759808 11.240986 18 C 6.480296 5.909385 5.551287 4.993224 11.045393 19 C 5.720185 5.397872 4.773863 4.965398 11.291350 20 C 4.790551 4.292774 3.550328 4.489901 11.404093 21 C 5.789272 4.341411 3.766942 2.407523 9.951612 22 C 7.091375 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255113 7.183479 2.306171 7.770789 24 C 9.307860 7.569490 7.258462 1.376668 6.866863 25 C 10.636315 8.983058 8.586942 2.458409 5.391225 26 C 11.812564 10.040199 9.744162 3.736381 4.832168 27 C 13.047315 11.342772 10.980882 4.875602 3.509408 28 C 13.224808 11.694981 11.193737 5.074080 2.595322 29 C 12.192999 10.809218 10.209106 4.227290 3.511381 30 C 10.865993 9.435929 8.869641 2.843753 4.834318 31 C 14.584237 13.101580 12.564391 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177903 33 H 2.148646 3.228254 2.129892 7.348100 14.530728 34 H 5.852536 4.211128 4.460615 4.124739 11.207426 35 H 7.527400 6.992468 6.631720 5.388870 10.716072 36 H 6.043893 4.889517 4.045173 2.564753 9.716880 37 H 10.054819 8.032613 8.076629 3.348709 7.733641 38 H 11.852752 9.950851 9.786005 4.090287 5.633832 39 H 13.956582 12.179329 11.879756 5.838746 3.489606 40 H 12.511709 11.286185 10.589255 4.860619 3.493034 41 H 10.090121 8.811874 8.149824 2.474771 5.651827 42 H 3.932299 3.306860 2.067298 4.960674 12.152897 43 H 4.154914 2.790444 2.084614 5.115210 12.454112 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615592 1.517734 0.000000 15 C 4.680081 4.131111 2.687287 1.565049 0.000000 16 C 5.075388 5.051982 3.896606 2.591103 1.482716 17 C 5.831799 5.769909 4.997884 3.828723 2.454722 18 C 6.420072 5.923759 5.313463 4.369765 2.813793 19 C 5.880952 5.002122 4.510773 3.882130 2.425417 20 C 4.915476 3.924078 3.181874 2.683271 1.472571 21 C 5.488506 4.801287 2.599132 1.471723 1.581688 22 C 6.617467 6.182493 3.884517 2.622742 2.681131 23 C 8.507604 8.410276 6.087730 4.796098 4.887176 24 C 8.803027 8.386415 6.042506 4.837521 4.723856 25 C 10.203481 9.658050 7.322796 6.191117 5.953972 26 C 11.288789 10.873957 8.488791 7.335695 7.193074 27 C 12.581049 12.067116 9.696135 8.585979 8.361299 28 C 12.892435 12.178945 9.888068 8.853124 8.484826 29 C 11.961975 11.113189 8.913044 7.937715 7.470626 30 C 10.597494 9.809862 7.586677 6.568781 6.139938 31 C 14.289507 13.516039 11.248577 10.248154 9.840724 32 H 1.080144 3.134436 4.462588 4.877956 5.452584 33 H 3.148550 1.079562 2.878652 4.062487 4.430541 34 H 5.123557 5.452530 4.160389 2.760434 2.221623 35 H 7.487788 6.976909 6.342147 5.359619 3.797980 36 H 5.964514 4.904566 2.758846 2.181697 2.211475 37 H 9.279819 9.333725 7.032230 5.737963 5.863564 38 H 11.218083 10.984305 8.576767 7.390340 7.387660 39 H 13.432848 13.002692 10.603213 9.479043 9.310669 40 H 12.389244 11.395545 9.305740 8.417703 7.852816 41 H 9.921519 9.004402 6.888196 5.944427 5.410499 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901872 3.177172 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733555 2.354441 1.332755 0.000000 21 C 2.640374 3.725797 4.038880 3.620613 2.644910 22 C 3.104072 4.127124 4.621832 4.560542 3.864021 23 C 4.749567 5.578047 6.285477 6.595037 6.128447 24 C 4.827649 5.531239 5.927211 6.117656 5.736739 25 C 6.067580 6.585395 6.785211 7.002218 6.782397 26 C 7.181511 7.699393 8.009400 8.322486 8.108998 27 C 8.371963 8.778234 8.951785 9.268470 9.156067 28 C 8.607326 8.896318 8.841146 9.080320 9.073109 29 C 7.711445 7.960810 7.756783 7.893892 7.915877 30 C 6.402152 6.756065 6.652939 6.765561 6.684029 31 C 9.965168 10.178249 10.037283 10.281095 10.346905 32 H 5.610201 6.297454 7.014710 6.626624 5.763083 33 H 5.521693 6.145504 6.050636 4.955793 3.930045 34 H 1.082012 2.111380 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480049 4.378073 4.351447 3.677943 2.713037 37 H 5.576293 6.349205 7.144610 7.560277 7.137605 38 H 7.277506 7.886025 8.378730 8.743500 8.450270 39 H 9.256192 9.672187 9.917154 10.284065 10.163970 40 H 8.173723 8.321228 7.930591 7.993102 8.107870 41 H 5.810721 6.127014 5.869649 5.857377 5.793998 42 H 4.299661 5.241497 5.259021 4.250286 2.948866 43 H 4.684332 5.885545 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277329 5.973775 4.413123 3.780040 2.421865 28 C 7.448265 6.309158 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050945 9.467981 10.897948 33 H 5.015753 6.466231 8.799928 8.613830 9.790025 34 H 2.970570 3.095099 4.331111 4.712713 6.045234 35 H 4.853026 5.237661 6.648671 6.199394 6.863631 36 H 1.085218 2.126520 4.476675 3.905408 4.939788 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737273 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490847 6.216827 7.364717 43 H 3.071439 4.103667 6.084776 6.131385 7.412053 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624970 12.745120 11.370423 33 H 11.060636 12.184813 12.180461 11.044706 9.796920 34 H 7.015368 8.278898 8.687572 7.934768 6.606659 35 H 8.041354 8.861653 8.658197 7.583828 6.612818 36 H 6.244966 7.312046 7.310655 6.236721 4.949905 37 H 2.926048 4.256372 5.285693 5.303285 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609151 9.727347 9.769063 8.696805 7.431317 43 H 8.483087 9.704553 9.980966 9.093730 7.780751 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469366 4.163579 0.000000 34 H 10.076776 5.522949 6.069671 0.000000 35 H 9.764828 8.052912 7.048865 4.189955 0.000000 36 H 8.628119 6.888607 4.887024 3.979842 5.095583 37 H 6.626176 9.743994 9.777929 5.031119 7.448066 38 H 4.584321 11.783610 11.265958 6.951154 8.482845 39 H 2.673876 14.058051 13.157512 9.082846 9.814663 40 H 2.675495 13.214899 11.231976 8.519299 7.681440 41 H 4.599064 10.739689 8.923908 6.167878 5.861632 42 H 11.075933 5.193387 2.573587 4.777060 6.232671 43 H 11.342301 4.808165 3.534782 4.762610 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283912 0.000000 39 H 8.303449 4.712077 2.456257 0.000000 40 H 6.566173 6.320938 4.954723 4.299458 0.000000 41 H 4.166700 4.772105 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825642 10.684807 8.972512 43 H 3.210391 6.966722 8.492533 10.558832 9.547247 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177239 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241859 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902547204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561595491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1793. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2261 2145. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001331 -0.000000353 0.000000189 2 9 -0.000000061 -0.000001657 0.000000173 3 9 -0.000001117 0.000000720 -0.000000249 4 8 0.000000974 0.000000352 0.000000079 5 1 0.000001074 0.000000575 0.000000063 6 7 0.000000078 0.000001353 0.000000055 7 7 0.000000601 0.000001096 0.000000014 8 7 0.000000247 0.000001282 0.000000035 9 7 -0.000000058 0.000000159 0.000000001 10 7 -0.000000948 -0.000001113 -0.000000089 11 6 0.000000627 0.000001142 -0.000000066 12 6 -0.000000142 0.000001603 -0.000000173 13 6 0.000000274 0.000001378 -0.000000010 14 6 0.000000328 0.000000424 -0.000000049 15 6 0.000000088 0.000000166 0.000000226 16 6 0.000000020 -0.000000761 -0.000000074 17 6 -0.000000961 -0.000001210 -0.000000157 18 6 -0.000000969 -0.000000595 0.000000058 19 6 -0.000001411 -0.000000870 0.000000013 20 6 -0.000001136 0.000000663 -0.000000249 21 6 0.000000032 0.000000560 -0.000000181 22 6 0.000000243 0.000000074 0.000000017 23 6 0.000001109 -0.000000622 0.000000146 24 6 0.000000419 -0.000000485 -0.000000037 25 6 0.000000237 -0.000000586 0.000000004 26 6 0.000000504 -0.000000827 0.000000157 27 6 0.000000308 -0.000001179 -0.000000079 28 6 -0.000000384 -0.000000786 -0.000000031 29 6 -0.000000718 -0.000000491 -0.000000195 30 6 -0.000000376 -0.000000255 0.000000079 31 6 -0.000000592 -0.000000907 0.000000115 32 1 0.000000931 0.000000905 0.000000089 33 1 -0.000000636 0.000001775 -0.000000070 34 1 0.000000513 -0.000000829 0.000000054 35 1 -0.000001531 -0.000001470 0.000000009 36 1 -0.000000369 0.000000779 -0.000000005 37 1 0.000001607 -0.000000744 0.000000061 38 1 0.000001145 -0.000000754 0.000000113 39 1 0.000000646 -0.000001095 0.000000034 40 1 -0.000001324 -0.000000499 -0.000000069 41 1 -0.000000833 -0.000000249 0.000000012 42 1 -0.000000295 0.000001566 -0.000000043 43 1 0.000000524 0.000001765 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 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 0.000000486 RMS 0.000000143 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= 4.87D-11 DEPred=-2.10D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00344 0.00470 0.00674 0.01078 0.01348 Eigenvalues --- 0.01382 0.01578 0.01601 0.01776 0.01833 Eigenvalues --- 0.01908 0.01963 0.02055 0.02082 0.02107 Eigenvalues --- 0.02142 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02252 0.02306 0.02384 0.02422 Eigenvalues --- 0.02489 0.02536 0.02638 0.02688 0.03200 Eigenvalues --- 0.03665 0.04481 0.04908 0.05530 0.05633 Eigenvalues --- 0.05892 0.06270 0.06784 0.06983 0.07438 Eigenvalues --- 0.08237 0.08805 0.09324 0.10634 0.12352 Eigenvalues --- 0.13222 0.15400 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16058 0.16096 0.16253 Eigenvalues --- 0.16857 0.17619 0.19516 0.21172 0.21398 Eigenvalues --- 0.22018 0.22626 0.22922 0.23682 0.23900 Eigenvalues --- 0.24077 0.24745 0.24834 0.24987 0.25032 Eigenvalues --- 0.25763 0.25907 0.25982 0.27285 0.28041 Eigenvalues --- 0.29654 0.30241 0.31091 0.32121 0.33187 Eigenvalues --- 0.33483 0.33895 0.34431 0.34980 0.35039 Eigenvalues --- 0.35215 0.35340 0.35398 0.35423 0.35459 Eigenvalues --- 0.35532 0.35620 0.35672 0.35904 0.36053 Eigenvalues --- 0.36110 0.36674 0.37964 0.41155 0.42563 Eigenvalues --- 0.42705 0.44208 0.44853 0.45903 0.46638 Eigenvalues --- 0.47541 0.47769 0.48423 0.49861 0.50521 Eigenvalues --- 0.51893 0.52245 0.52826 0.53348 0.54612 Eigenvalues --- 0.55589 0.56720 0.58349 0.59538 0.61542 Eigenvalues --- 0.64318 0.69041 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.29549085D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44265930D-03 Quartic linear search produced a step of -0.82873. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 -0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 -0.00000 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0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.503976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678158 5.265789 7.283560 2 9 0 -1.111013 8.029995 3.892748 3 9 0 3.897586 9.709776 3.962308 4 8 0 3.114817 5.645537 4.846766 5 1 0 3.305229 5.419892 3.914588 6 7 0 5.271700 7.433083 0.934584 7 7 0 4.407535 6.016287 2.458081 8 7 0 4.979578 7.079155 3.073184 9 7 0 2.051272 7.512395 8.467068 10 7 0 -0.486747 9.388453 15.400599 11 6 0 4.606381 6.279130 1.178545 12 6 0 5.483539 7.910207 2.148502 13 6 0 4.950063 7.183759 4.521721 14 6 0 3.545541 6.938749 5.042110 15 6 0 2.435111 8.036279 4.933705 16 6 0 1.072688 7.564829 4.587315 17 6 0 0.123245 8.443633 4.216073 18 6 0 0.363697 9.863857 4.398324 19 6 0 1.651378 10.255467 4.347528 20 6 0 2.672404 9.404201 4.442839 21 6 0 3.087067 7.561465 6.294307 22 6 0 2.307744 6.889522 7.353865 23 6 0 1.028122 5.482506 8.855836 24 6 0 1.325782 6.727930 9.335110 25 6 0 0.937903 7.282068 10.646778 26 6 0 0.400848 6.469995 11.652984 27 6 0 0.030706 7.006955 12.875396 28 6 0 0.199854 8.375814 13.111748 29 6 0 0.742317 9.196080 12.116975 30 6 0 1.107102 8.648734 10.896924 31 6 0 -0.179903 8.936372 14.377808 32 1 0 4.258758 5.613529 0.402113 33 1 0 5.981529 8.834243 2.400726 34 1 0 0.846884 6.508616 4.651944 35 1 0 -0.458176 10.489139 4.741326 36 1 0 3.722779 8.338680 6.706017 37 1 0 0.461480 4.693820 9.328490 38 1 0 0.278785 5.404579 11.491283 39 1 0 -0.383051 6.371471 13.650053 40 1 0 0.873994 10.256033 12.302701 41 1 0 1.528087 9.277143 10.121281 42 1 0 5.324954 8.165708 4.797665 43 1 0 5.599272 6.415123 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188248 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854148 4.945040 4.232379 0.000000 5 H 3.744473 5.129942 4.330851 0.977819 0.000000 6 N 7.610532 7.060174 4.029719 4.811718 4.098825 7 N 5.594461 6.047120 4.020523 2.741240 1.921504 8 N 5.649331 6.218607 2.980171 2.945877 2.502910 9 N 2.566544 5.585012 5.341369 4.209855 5.164887 10 N 9.357858 11.604557 12.253984 11.762826 12.730162 11 C 6.846354 6.566660 4.474490 4.010243 3.149161 12 C 6.916841 6.822379 3.007256 4.245021 3.750435 13 C 4.691666 6.152102 2.793101 2.416591 2.487030 14 C 3.363036 4.918876 2.994745 1.376983 1.906826 15 C 3.710851 3.695758 2.425497 2.487008 2.939590 16 C 3.594707 2.338236 3.601594 2.814479 3.168211 17 C 4.682513 1.341278 3.989131 4.144469 4.399879 18 C 5.585215 2.406953 3.564017 5.056084 5.351209 19 C 5.789464 3.576360 2.343421 4.862340 5.128884 20 C 5.117096 4.062670 1.351057 3.806106 4.068690 21 C 2.869455 4.859103 3.272675 2.401442 3.208893 22 C 1.742937 4.996790 4.688720 2.912801 3.870842 23 C 1.715099 5.974766 7.074620 4.522556 5.441054 24 C 2.543793 6.103494 6.661275 4.951510 5.917029 25 C 3.990563 7.097491 7.702962 6.407599 7.375250 26 C 4.708875 8.058572 9.048196 7.373599 8.331922 27 C 6.083945 9.112524 10.084698 8.707703 9.671471 28 C 6.769447 9.318150 9.958159 9.179398 10.147344 29 C 6.299594 8.510728 8.758892 8.431550 9.386547 30 C 4.982652 7.373015 7.549934 7.046596 8.000638 31 C 8.200849 10.565272 11.211901 10.607806 11.575438 32 H 7.357630 6.845310 5.439179 4.589615 3.644748 33 H 7.422596 7.292263 2.747347 4.936497 4.594796 34 H 3.026721 2.593131 4.475467 2.434416 2.787916 35 H 6.189528 2.682102 4.492988 6.019791 6.367416 36 H 3.735865 5.601367 3.072199 3.328581 4.060265 37 H 2.447283 6.568873 8.109411 5.294508 6.158282 38 H 4.436490 8.158559 9.397654 7.228467 8.158793 39 H 6.782577 9.923993 11.104978 9.500522 10.454100 40 H 7.123271 8.923161 8.888344 9.048144 9.982966 41 H 4.915907 6.878579 6.613217 6.597483 7.520616 42 H 5.280939 6.500689 2.262598 3.352369 3.521167 43 H 4.705722 6.982300 3.837326 2.602949 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625576 6.152777 0.000000 10 N 15.692316 14.241990 13.681328 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201597 14.609846 13 C 3.610147 2.432270 1.452609 4.906808 12.359999 14 C 4.482830 2.875966 2.439846 3.780509 11.382385 15 C 4.939944 3.754935 3.294228 3.592554 10.950868 16 C 5.567001 4.248862 4.218088 4.001608 11.076306 17 C 6.188374 5.228546 5.172231 4.759775 11.240925 18 C 6.480327 5.909396 5.551299 4.993192 11.045330 19 C 5.720207 5.397876 4.773870 4.965378 11.291310 20 C 4.790563 4.292773 3.550330 4.489895 11.404078 21 C 5.789278 4.341410 3.766943 2.407524 9.951612 22 C 7.091379 5.398182 5.049643 1.301142 8.877148 23 C 9.195593 7.255110 7.183478 2.306171 7.770790 24 C 9.307864 7.569489 7.258464 1.376669 6.866863 25 C 10.636320 8.983057 8.586946 2.458409 5.391225 26 C 11.812571 10.040201 9.744168 3.736382 4.832167 27 C 13.047321 11.342774 10.980888 4.875603 3.509407 28 C 13.224813 11.694981 11.193742 5.074080 2.595322 29 C 12.193003 10.809215 10.209109 4.227289 3.511381 30 C 10.865997 9.435926 8.869643 2.843751 4.834318 31 C 14.584243 13.101580 12.564396 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177900 33 H 2.148646 3.228254 2.129892 7.348109 14.530741 34 H 5.852555 4.211135 4.460623 4.124718 11.207392 35 H 7.527433 6.992479 6.631732 5.388830 10.715989 36 H 6.043898 4.889516 4.045173 2.564758 9.716887 37 H 10.054822 8.032609 8.076626 3.348709 7.733642 38 H 11.852760 9.950855 9.786013 4.090290 5.633831 39 H 13.956589 12.179332 11.879763 5.838747 3.489605 40 H 12.511712 11.286182 10.589257 4.860617 3.493034 41 H 10.090123 8.811869 8.149823 2.474768 5.651827 42 H 3.932298 3.306860 2.067297 4.960679 12.152908 43 H 4.154912 2.790449 2.084614 5.115215 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680087 4.131121 2.687286 1.565049 0.000000 16 C 5.075404 5.052000 3.896609 2.591104 1.482717 17 C 5.831823 5.769935 4.997888 3.828724 2.454722 18 C 6.420094 5.923785 5.313464 4.369765 2.813793 19 C 5.880966 5.002141 4.510771 3.882128 2.425415 20 C 4.915480 3.924089 3.181872 2.683271 1.472571 21 C 5.488508 4.801292 2.599130 1.471723 1.581687 22 C 6.617469 6.182498 3.884516 2.622742 2.681129 23 C 8.507605 8.410279 6.087728 4.796097 4.887175 24 C 8.803028 8.386421 6.042508 4.837522 4.723849 25 C 10.203482 9.658057 7.322801 6.191118 5.953963 26 C 11.288791 10.873966 8.488800 7.335699 7.193065 27 C 12.581051 12.067125 9.696145 8.585982 8.361288 28 C 12.892436 12.178953 9.888076 8.853125 8.484813 29 C 11.961974 11.113195 8.913049 7.937714 7.470613 30 C 10.597493 9.809868 7.586680 6.568780 6.139926 31 C 14.289507 13.516047 11.248585 10.248155 9.840709 32 H 1.080144 3.134436 4.462588 4.877956 5.452589 33 H 3.148550 1.079562 2.878652 4.062492 4.430554 34 H 5.123571 5.452545 4.160392 2.760434 2.221623 35 H 7.487812 6.976934 6.342146 5.359617 3.797979 36 H 5.964516 4.904571 2.758844 2.181697 2.211476 37 H 9.279818 9.333727 7.032227 5.737961 5.863565 38 H 11.218088 10.984316 8.576778 7.390345 7.387653 39 H 13.432851 13.002703 10.603225 9.479046 9.310658 40 H 12.389242 11.395550 9.305743 8.417702 7.852801 41 H 9.921517 9.004405 6.888196 5.944424 5.410488 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177169 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441977 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725792 4.038874 3.620608 2.644912 22 C 3.104063 4.127111 4.621819 4.560534 3.864022 23 C 4.749560 5.578035 6.285468 6.595032 6.128449 24 C 4.827630 5.531209 5.927183 6.117639 5.736735 25 C 6.067554 6.585353 6.785170 7.002193 6.782389 26 C 7.181484 7.699348 8.009355 8.322459 8.108990 27 C 8.371931 8.778182 8.951733 9.268438 9.156057 28 C 8.607293 8.896263 8.841090 9.080285 9.073096 29 C 7.711413 7.960759 7.756729 7.893859 7.915865 30 C 6.402125 6.756020 6.652892 6.765532 6.684019 31 C 9.965133 10.178190 10.037223 10.281057 10.346891 32 H 5.610216 6.297479 7.014733 6.626637 5.763087 33 H 5.521712 6.145532 6.050664 4.955817 3.930061 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713042 37 H 5.576290 6.349198 7.144605 7.560276 7.137609 38 H 7.277481 7.885983 8.378690 8.743476 8.450264 39 H 9.256160 9.672134 9.917101 10.284032 10.163959 40 H 8.173691 8.321176 7.930535 7.993066 8.107856 41 H 5.810696 6.126973 5.869606 5.857350 5.793989 42 H 4.299659 5.241495 5.259016 4.250280 2.948862 43 H 4.684334 5.885549 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826463 7.727468 6.624251 5.707286 4.231643 32 H 6.315478 7.332221 9.050944 9.467981 10.897947 33 H 5.015760 6.466237 8.799933 8.613838 9.790035 34 H 2.970567 3.095090 4.331104 4.712694 6.045209 35 H 4.853017 5.237645 6.648657 6.199358 6.863578 36 H 1.085218 2.126521 4.476675 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474338 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155281 6.490846 6.216831 7.364724 43 H 3.071435 4.103665 6.084772 6.131388 7.412061 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745117 11.370420 33 H 11.060648 12.184826 12.180473 11.044716 9.796929 34 H 7.015341 8.278868 8.687541 7.934739 6.606633 35 H 8.041296 8.861585 8.658123 7.583757 6.612758 36 H 6.244973 7.312054 7.310661 6.236726 4.949909 37 H 2.926046 4.256372 5.285695 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609161 9.727358 9.769072 8.696811 7.431322 43 H 8.483100 9.704567 9.980978 9.093738 7.780756 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469379 4.163579 0.000000 34 H 10.076742 5.522963 6.069687 0.000000 35 H 9.764748 8.052938 7.048894 4.189956 0.000000 36 H 8.628125 6.888608 4.887030 3.979840 5.095574 37 H 6.626178 9.743992 9.777932 5.031114 7.448058 38 H 4.584320 11.783612 11.265971 6.951129 8.482793 39 H 2.673876 14.058050 13.157526 9.082815 9.814594 40 H 2.675495 13.214895 11.231985 8.519269 7.681367 41 H 4.599063 10.739685 8.923915 6.167855 5.861577 42 H 11.075943 5.193386 2.573586 4.777059 6.232664 43 H 11.342314 4.808168 3.534775 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585500 2.283906 0.000000 39 H 8.303456 4.712075 2.456257 0.000000 40 H 6.566177 6.320942 4.954723 4.299458 0.000000 41 H 4.166703 4.772109 4.293533 4.954555 2.478841 42 H 2.497737 7.499051 8.825654 10.684820 8.972517 43 H 3.210383 6.966716 8.492549 10.558849 9.547252 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177239 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241866 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2906878966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2565927209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000018 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000025 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2700 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3232 3109. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001174 -0.000000239 0.000000032 2 9 -0.000000298 -0.000001784 0.000000017 3 9 -0.000001161 0.000000818 -0.000000026 4 8 0.000000964 0.000000387 0.000000053 5 1 0.000001095 0.000000497 0.000000059 6 7 0.000000021 0.000001405 -0.000000013 7 7 0.000000785 0.000001016 0.000000041 8 7 0.000000217 0.000001319 0.000000014 9 7 0.000000106 -0.000000018 0.000000077 10 7 -0.000000872 -0.000001096 0.000000005 11 6 0.000000660 0.000001119 -0.000000007 12 6 -0.000000242 0.000001573 -0.000000068 13 6 0.000000199 0.000001360 -0.000000005 14 6 0.000000391 0.000000709 0.000000023 15 6 -0.000000308 0.000000101 0.000000022 16 6 0.000000062 -0.000000646 0.000000052 17 6 -0.000000456 -0.000001166 -0.000000058 18 6 -0.000001195 -0.000000944 -0.000000035 19 6 -0.000001285 -0.000000435 -0.000000098 20 6 -0.000000990 0.000000215 -0.000000125 21 6 -0.000000011 0.000000492 -0.000000068 22 6 0.000000397 0.000000045 0.000000018 23 6 0.000001083 -0.000000516 0.000000087 24 6 0.000000472 -0.000000372 0.000000027 25 6 0.000000185 -0.000000525 0.000000005 26 6 0.000000665 -0.000000785 0.000000077 27 6 0.000000367 -0.000000933 0.000000040 28 6 -0.000000375 -0.000000785 0.000000051 29 6 -0.000000796 -0.000000577 -0.000000051 30 6 -0.000000557 -0.000000387 -0.000000028 31 6 -0.000000581 -0.000001024 -0.000000109 32 1 0.000000962 0.000000882 0.000000055 33 1 -0.000000683 0.000001829 -0.000000071 34 1 0.000000520 -0.000000748 0.000000062 35 1 -0.000001535 -0.000001397 -0.000000059 36 1 -0.000000444 0.000000826 -0.000000055 37 1 0.000001521 -0.000000786 0.000000082 38 1 0.000001184 -0.000000817 0.000000097 39 1 0.000000709 -0.000001110 0.000000060 40 1 -0.000001349 -0.000000505 -0.000000082 41 1 -0.000000866 -0.000000233 -0.000000044 42 1 -0.000000294 0.000001536 -0.000000037 43 1 0.000000558 0.000001697 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000035 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 147 219 DE= -5.18D-11 DEPred=-6.50D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00345 0.00413 0.00670 0.01076 0.01353 Eigenvalues --- 0.01386 0.01578 0.01586 0.01772 0.01833 Eigenvalues --- 0.01907 0.01962 0.02052 0.02082 0.02106 Eigenvalues --- 0.02142 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02252 0.02307 0.02384 0.02420 Eigenvalues --- 0.02485 0.02536 0.02638 0.02686 0.03161 Eigenvalues --- 0.03651 0.04437 0.04902 0.05531 0.05637 Eigenvalues --- 0.05892 0.06270 0.06788 0.06984 0.07446 Eigenvalues --- 0.08239 0.08805 0.09324 0.10638 0.12367 Eigenvalues --- 0.13217 0.15402 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16023 0.16059 0.16096 0.16256 Eigenvalues --- 0.16852 0.17622 0.19519 0.21175 0.21383 Eigenvalues --- 0.22018 0.22625 0.22921 0.23683 0.23899 Eigenvalues --- 0.24073 0.24748 0.24835 0.24990 0.25032 Eigenvalues --- 0.25742 0.25914 0.25982 0.27271 0.28035 Eigenvalues --- 0.29684 0.30237 0.31093 0.32133 0.33187 Eigenvalues --- 0.33473 0.33894 0.34429 0.34980 0.35039 Eigenvalues --- 0.35215 0.35340 0.35398 0.35423 0.35460 Eigenvalues --- 0.35520 0.35622 0.35673 0.35906 0.36053 Eigenvalues --- 0.36107 0.36674 0.37994 0.41162 0.42563 Eigenvalues --- 0.42711 0.44225 0.44859 0.45903 0.46638 Eigenvalues --- 0.47541 0.47765 0.48422 0.49873 0.50516 Eigenvalues --- 0.51936 0.52279 0.52828 0.53348 0.54614 Eigenvalues --- 0.55658 0.56726 0.58341 0.59654 0.61548 Eigenvalues --- 0.64331 0.69052 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.46696619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44685668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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-0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000009 0.000004 NO Predicted change in Energy=-5.254663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678146 5.265795 7.283556 2 9 0 -1.111010 8.029998 3.892730 3 9 0 3.897591 9.709777 3.962315 4 8 0 3.114814 5.645538 4.846769 5 1 0 3.305227 5.419891 3.914591 6 7 0 5.271700 7.433081 0.934588 7 7 0 4.407538 6.016284 2.458084 8 7 0 4.979579 7.079152 3.073188 9 7 0 2.051270 7.512397 8.467070 10 7 0 -0.486738 9.388446 15.400607 11 6 0 4.606384 6.279126 1.178549 12 6 0 5.483539 7.910205 2.148506 13 6 0 4.950063 7.183757 4.521725 14 6 0 3.545539 6.938751 5.042112 15 6 0 2.435110 8.036281 4.933702 16 6 0 1.072687 7.564832 4.587308 17 6 0 0.123247 8.443636 4.216059 18 6 0 0.363700 9.863859 4.398308 19 6 0 1.651381 10.255469 4.347517 20 6 0 2.672406 9.404202 4.442836 21 6 0 3.087062 7.561468 6.294307 22 6 0 2.307738 6.889525 7.353864 23 6 0 1.028113 5.482511 8.855833 24 6 0 1.325779 6.727933 9.335110 25 6 0 0.937903 7.282068 10.646780 26 6 0 0.400860 6.469992 11.652989 27 6 0 0.030721 7.006950 12.875403 28 6 0 0.199859 8.375810 13.111753 29 6 0 0.742310 9.196079 12.116976 30 6 0 1.107093 8.648736 10.896924 31 6 0 -0.179896 8.936366 14.377815 32 1 0 4.258762 5.613525 0.402117 33 1 0 5.981527 8.834242 2.400730 34 1 0 0.846882 6.508619 4.651938 35 1 0 -0.458175 10.489143 4.741306 36 1 0 3.722772 8.338684 6.706017 37 1 0 0.461467 4.693826 9.328486 38 1 0 0.278805 5.404574 11.491290 39 1 0 -0.383027 6.371463 13.650063 40 1 0 0.873980 10.256034 12.302701 41 1 0 1.528069 9.277148 10.121278 42 1 0 5.324956 8.165704 4.797670 43 1 0 5.599269 6.415119 4.949529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188247 0.000000 3 F 5.975412 5.283236 0.000000 4 O 2.854146 4.945040 4.232380 0.000000 5 H 3.744471 5.129939 4.330853 0.977819 0.000000 6 N 7.610529 7.060162 4.029721 4.811718 4.098825 7 N 5.594460 6.047116 4.020528 2.741241 1.921506 8 N 5.649329 6.218603 2.980173 2.945877 2.502910 9 N 2.566544 5.585026 5.341366 4.209853 5.164886 10 N 9.357857 11.604582 12.253984 11.762824 12.730160 11 C 6.846352 6.566652 4.474495 4.010244 3.149162 12 C 6.916839 6.822370 3.007256 4.245021 3.750435 13 C 4.691666 6.152102 2.793101 2.416591 2.487030 14 C 3.363036 4.918876 2.994743 1.376983 1.906826 15 C 3.710848 3.695758 2.425497 2.487007 2.939589 16 C 3.594705 2.338236 3.601595 2.814478 3.168209 17 C 4.682512 1.341278 3.989132 4.144469 4.399876 18 C 5.585214 2.406953 3.564018 5.056083 5.351207 19 C 5.789463 3.576361 2.343421 4.862340 5.128883 20 C 5.117094 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859104 3.272671 2.401442 3.208893 22 C 1.742937 4.996796 4.688716 2.912800 3.870841 23 C 1.715099 5.974774 7.074616 4.522554 5.441051 24 C 2.543793 6.103508 6.661272 4.951508 5.917027 25 C 3.990563 7.097509 7.702960 6.407597 7.375248 26 C 4.708874 8.058598 9.048193 7.373595 8.331918 27 C 6.083945 9.112551 10.084696 8.707700 9.671468 28 C 6.769447 9.318173 9.958158 9.179396 10.147342 29 C 6.299593 8.510745 8.758891 8.431550 9.386547 30 C 4.982652 7.373029 7.549933 7.046596 8.000637 31 C 8.200849 10.565297 11.211900 10.607804 11.575436 32 H 7.357628 6.845302 5.439185 4.589616 3.644749 33 H 7.422593 7.292253 2.747344 4.936495 4.594796 34 H 3.026719 2.593131 4.475469 2.434417 2.787915 35 H 6.189528 2.682102 4.492987 6.019790 6.367414 36 H 3.735866 5.601367 3.072190 3.328581 4.060265 37 H 2.447283 6.568879 8.109408 5.294506 6.158279 38 H 4.436490 8.158587 9.397651 7.228462 8.158788 39 H 6.782577 9.924024 11.104976 9.500518 10.454096 40 H 7.123270 8.923174 8.888344 9.048145 9.982966 41 H 4.915907 6.878585 6.613216 6.597484 7.520617 42 H 5.280940 6.500691 2.262597 3.352369 3.521167 43 H 4.705723 6.982298 3.837326 2.602947 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152776 0.000000 10 N 15.692316 14.241991 13.681328 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821259 15.423187 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906806 12.359997 14 C 4.482828 2.875967 2.439845 3.780508 11.382385 15 C 4.939940 3.754936 3.294227 3.592558 10.950874 16 C 5.566994 4.248861 4.218085 4.001616 11.076318 17 C 6.188364 5.228543 5.172227 4.759787 11.240946 18 C 6.480317 5.909394 5.551295 4.993204 11.045354 19 C 5.720199 5.397875 4.773867 4.965387 11.291327 20 C 4.790558 4.292774 3.550329 4.489899 11.404086 21 C 5.789276 4.341411 3.766943 2.407524 9.951613 22 C 7.091377 5.398182 5.049642 1.301142 8.877149 23 C 9.195590 7.255109 7.183476 2.306171 7.770789 24 C 9.307862 7.569489 7.258463 1.376669 6.866863 25 C 10.636319 8.983057 8.586945 2.458409 5.391224 26 C 11.812567 10.040199 9.744164 3.736381 4.832167 27 C 13.047318 11.342772 10.980885 4.875603 3.509407 28 C 13.224812 11.694981 11.193741 5.074080 2.595322 29 C 12.193004 10.809218 10.209111 4.227290 3.511381 30 C 10.865998 9.435929 8.869644 2.843752 4.834318 31 C 14.584242 13.101580 12.564395 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177901 33 H 2.148646 3.228254 2.129892 7.348106 14.530740 34 H 5.852550 4.211135 4.460622 4.124725 11.207401 35 H 7.527422 6.992477 6.631728 5.388845 10.716018 36 H 6.043896 4.889517 4.045174 2.564757 9.716886 37 H 10.054819 8.032608 8.076625 3.348709 7.733641 38 H 11.852755 9.950850 9.786007 4.090288 5.633831 39 H 13.956586 12.179329 11.879759 5.838746 3.489605 40 H 12.511714 11.286185 10.589260 4.860619 3.493034 41 H 10.090125 8.811873 8.149827 2.474771 5.651827 42 H 3.932299 3.306860 2.067297 4.960678 12.152908 43 H 4.154913 2.790446 2.084614 5.115213 12.454123 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060495 3.615594 1.517734 0.000000 15 C 4.680085 4.131118 2.687287 1.565049 0.000000 16 C 5.075400 5.051994 3.896609 2.591104 1.482717 17 C 5.831817 5.769927 4.997887 3.828724 2.454722 18 C 6.420088 5.923776 5.313464 4.369765 2.813793 19 C 5.880961 5.002134 4.510772 3.882128 2.425416 20 C 4.915479 3.924085 3.181873 2.683271 1.472572 21 C 5.488508 4.801290 2.599132 1.471723 1.581687 22 C 6.617468 6.182496 3.884516 2.622741 2.681130 23 C 8.507603 8.410277 6.087727 4.796096 4.887176 24 C 8.803027 8.386419 6.042507 4.837521 4.723852 25 C 10.203482 9.658055 7.322799 6.191117 5.953967 26 C 11.288789 10.873962 8.488795 7.335696 7.193070 27 C 12.581050 12.067121 9.696140 8.585980 8.361293 28 C 12.892436 12.178951 9.888074 8.853125 8.484818 29 C 11.961976 11.113196 8.913050 7.937715 7.470618 30 C 10.597495 9.809869 7.586682 6.568781 6.139930 31 C 14.289508 13.516046 11.248583 10.248155 9.840715 32 H 1.080144 3.134436 4.462588 4.877957 5.452588 33 H 3.148550 1.079562 2.878652 4.062490 4.430549 34 H 5.123569 5.452541 4.160392 2.760435 2.221623 35 H 7.487806 6.976926 6.342147 5.359617 3.797979 36 H 5.964516 4.904569 2.758846 2.181698 2.211475 37 H 9.279816 9.333725 7.032226 5.737960 5.863565 38 H 11.218084 10.984309 8.576769 7.390341 7.387658 39 H 13.432849 13.002698 10.603218 9.479044 9.310664 40 H 12.389245 11.395552 9.305747 8.417704 7.852806 41 H 9.921520 9.004408 6.888202 5.944427 5.410491 42 H 4.144099 2.666176 1.086697 2.175199 2.895939 43 H 3.901873 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640372 3.725793 4.038876 3.620609 2.644911 22 C 3.104066 4.127116 4.621825 4.560538 3.864022 23 C 4.749564 5.578042 6.285474 6.595036 6.128450 24 C 4.827637 5.531221 5.927195 6.117647 5.736738 25 C 6.067564 6.585369 6.785186 7.002205 6.782394 26 C 7.181496 7.699369 8.009376 8.322473 8.108996 27 C 8.371944 8.778204 8.951756 9.268455 9.156064 28 C 8.607304 8.896283 8.841111 9.080301 9.073103 29 C 7.711422 7.960773 7.756746 7.893871 7.915871 30 C 6.402132 6.756033 6.652906 6.765542 6.684025 31 C 9.965145 10.178211 10.037245 10.281074 10.346898 32 H 5.610213 6.297473 7.014727 6.626633 5.763086 33 H 5.521706 6.145522 6.050654 4.955808 3.930055 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677940 2.713039 37 H 5.576292 6.349203 7.144610 7.560279 7.137609 38 H 7.277495 7.886005 8.378712 8.743491 8.450269 39 H 9.256175 9.672159 9.917127 10.284050 10.163966 40 H 8.173698 8.321188 7.930549 7.993078 8.107862 41 H 5.810700 6.126980 5.869614 5.857357 5.793993 42 H 4.299661 5.241497 5.259019 4.250283 2.948865 43 H 4.684334 5.885548 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486393 5.518876 4.950488 3.764434 2.421399 30 C 5.127037 4.133962 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467981 10.897947 33 H 5.015758 6.466234 8.799930 8.613835 9.790032 34 H 2.970568 3.095093 4.331106 4.712700 6.045216 35 H 4.853019 5.237651 6.648665 6.199373 6.863599 36 H 1.085218 2.126521 4.476676 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737982 2.161618 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737272 4.031200 2.675347 2.145878 42 H 2.759202 4.155282 6.490845 6.216829 7.364722 43 H 3.071437 4.103664 6.084770 6.131385 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243898 13.624968 12.745119 11.370422 33 H 11.060643 12.184821 12.180470 11.044716 9.796929 34 H 7.015351 8.278879 8.687550 7.934745 6.606638 35 H 8.041323 8.861615 8.658150 7.583778 6.612775 36 H 6.244970 7.312051 7.310660 6.236727 4.949910 37 H 2.926047 4.256372 5.285694 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609156 9.727354 9.769071 8.696813 7.431325 43 H 8.483091 9.704559 9.980974 9.093738 7.780758 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469377 4.163579 0.000000 34 H 10.076751 5.522961 6.069682 0.000000 35 H 9.764777 8.052931 7.048883 4.189956 0.000000 36 H 8.628124 6.888608 4.887028 3.979840 5.095574 37 H 6.626177 9.743991 9.777930 5.031115 7.448064 38 H 4.584320 11.783610 11.265964 6.951141 8.482821 39 H 2.673876 14.058049 13.157520 9.082827 9.814626 40 H 2.675495 13.214898 11.231988 8.519274 7.681384 41 H 4.599063 10.739688 8.923918 6.167856 5.861586 42 H 11.075942 5.193387 2.573586 4.777061 6.232667 43 H 11.342310 4.808167 3.534778 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283911 0.000000 39 H 8.303453 4.712076 2.456257 0.000000 40 H 6.566180 6.320939 4.954723 4.299458 0.000000 41 H 4.166707 4.772106 4.293533 4.954555 2.478841 42 H 2.497740 7.499050 8.825646 10.684814 8.972522 43 H 3.210388 6.966715 8.492536 10.558838 9.547257 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241864 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904889831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563938101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000014 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2348 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 1522. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001211 -0.000000306 0.000000140 2 9 -0.000000129 -0.000001726 0.000000076 3 9 -0.000001071 0.000000759 -0.000000189 4 8 0.000001006 0.000000484 -0.000000073 5 1 0.000001098 0.000000497 0.000000128 6 7 0.000000133 0.000001383 0.000000012 7 7 0.000000657 0.000001031 0.000000021 8 7 0.000000317 0.000001330 0.000000043 9 7 -0.000000006 0.000000058 -0.000000036 10 7 -0.000000850 -0.000001115 -0.000000059 11 6 0.000000589 0.000001108 0.000000015 12 6 -0.000000254 0.000001621 -0.000000146 13 6 0.000000203 0.000001394 -0.000000068 14 6 0.000000223 0.000000460 0.000000041 15 6 -0.000000017 0.000000164 0.000000042 16 6 -0.000000057 -0.000000663 -0.000000052 17 6 -0.000000672 -0.000001199 -0.000000036 18 6 -0.000001106 -0.000000855 -0.000000012 19 6 -0.000001475 -0.000000445 -0.000000047 20 6 -0.000001042 0.000000290 -0.000000033 21 6 0.000000062 0.000000523 -0.000000088 22 6 0.000000336 0.000000104 0.000000075 23 6 0.000001115 -0.000000557 0.000000070 24 6 0.000000455 -0.000000399 0.000000035 25 6 0.000000192 -0.000000531 -0.000000003 26 6 0.000000591 -0.000000787 0.000000052 27 6 0.000000283 -0.000001015 -0.000000003 28 6 -0.000000333 -0.000000840 -0.000000041 29 6 -0.000000701 -0.000000523 -0.000000091 30 6 -0.000000474 -0.000000409 -0.000000013 31 6 -0.000000691 -0.000000911 0.000000114 32 1 0.000000940 0.000000884 0.000000060 33 1 -0.000000668 0.000001819 -0.000000048 34 1 0.000000527 -0.000000798 0.000000038 35 1 -0.000001508 -0.000001470 -0.000000058 36 1 -0.000000362 0.000000771 -0.000000000 37 1 0.000001531 -0.000000782 0.000000108 38 1 0.000001138 -0.000000809 0.000000070 39 1 0.000000640 -0.000001089 0.000000048 40 1 -0.000001295 -0.000000505 -0.000000045 41 1 -0.000000794 -0.000000246 -0.000000021 42 1 -0.000000303 0.000001583 -0.000000039 43 1 0.000000559 0.000001717 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000067 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 147 220 DE= 4.87D-11 DEPred=-5.25D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 3.94D-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 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00272 0.00350 0.00663 0.01075 0.01351 Eigenvalues --- 0.01378 0.01575 0.01618 0.01801 0.01838 Eigenvalues --- 0.01908 0.01961 0.02054 0.02084 0.02106 Eigenvalues --- 0.02142 0.02166 0.02167 0.02204 0.02212 Eigenvalues --- 0.02226 0.02253 0.02309 0.02384 0.02441 Eigenvalues --- 0.02490 0.02537 0.02639 0.02689 0.03158 Eigenvalues --- 0.03665 0.04377 0.05030 0.05540 0.05673 Eigenvalues --- 0.05893 0.06276 0.06772 0.06978 0.07435 Eigenvalues --- 0.08237 0.08876 0.09340 0.10617 0.12350 Eigenvalues --- 0.13221 0.15404 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16097 0.16261 Eigenvalues --- 0.16857 0.17623 0.19519 0.21152 0.21517 Eigenvalues --- 0.22018 0.22625 0.22920 0.23697 0.23900 Eigenvalues --- 0.24065 0.24748 0.24840 0.24991 0.25038 Eigenvalues --- 0.25768 0.25977 0.26045 0.27271 0.28035 Eigenvalues --- 0.29728 0.30239 0.31099 0.32214 0.33192 Eigenvalues --- 0.33463 0.33894 0.34437 0.34980 0.35038 Eigenvalues --- 0.35215 0.35340 0.35398 0.35423 0.35460 Eigenvalues --- 0.35539 0.35621 0.35673 0.35923 0.36053 Eigenvalues --- 0.36102 0.36673 0.38085 0.41252 0.42566 Eigenvalues --- 0.42751 0.44327 0.44861 0.45904 0.46638 Eigenvalues --- 0.47530 0.47783 0.48423 0.49904 0.50521 Eigenvalues --- 0.51940 0.52385 0.52869 0.53476 0.54615 Eigenvalues --- 0.55993 0.56776 0.58368 0.60191 0.61691 Eigenvalues --- 0.64352 0.69138 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.02555970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71719111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00495 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.832074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678218 5.265768 7.283576 2 9 0 -1.111028 8.030009 3.892841 3 9 0 3.897575 9.709767 3.962270 4 8 0 3.114824 5.645534 4.846759 5 1 0 3.305226 5.419895 3.914577 6 7 0 5.271694 7.433078 0.934563 7 7 0 4.407514 6.016295 2.458062 8 7 0 4.979572 7.079155 3.073164 9 7 0 2.051287 7.512391 8.467066 10 7 0 -0.486816 9.388475 15.400559 11 6 0 4.606361 6.279133 1.178526 12 6 0 5.483541 7.910200 2.148480 13 6 0 4.950067 7.183759 4.521701 14 6 0 3.545550 6.938746 5.042103 15 6 0 2.435122 8.036278 4.933716 16 6 0 1.072688 7.564833 4.587352 17 6 0 0.123238 8.443641 4.216138 18 6 0 0.363700 9.863864 4.398391 19 6 0 1.651381 10.255466 4.347563 20 6 0 2.672408 9.404198 4.442844 21 6 0 3.087092 7.561458 6.294308 22 6 0 2.307775 6.889513 7.353870 23 6 0 1.028171 5.482488 8.855847 24 6 0 1.325806 6.727921 9.335111 25 6 0 0.937909 7.282065 10.646771 26 6 0 0.400829 6.470000 11.652970 27 6 0 0.030669 7.006966 12.875374 28 6 0 0.199822 8.375825 13.111724 29 6 0 0.742309 9.196083 12.116958 30 6 0 1.107112 8.648732 10.896916 31 6 0 -0.179956 8.936389 14.377775 32 1 0 4.258726 5.613537 0.402097 33 1 0 5.981545 8.834229 2.400703 34 1 0 0.846883 6.508620 4.651981 35 1 0 -0.458162 10.489147 4.741420 36 1 0 3.722811 8.338668 6.706016 37 1 0 0.461541 4.693795 9.328506 38 1 0 0.278760 5.404584 11.491271 39 1 0 -0.383106 6.371487 13.650026 40 1 0 0.873989 10.256036 12.302683 41 1 0 1.528114 9.277136 10.121278 42 1 0 5.324959 8.165708 4.797643 43 1 0 5.599280 6.415124 4.949501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188256 0.000000 3 F 5.975428 5.283229 0.000000 4 O 2.854144 4.945049 4.232376 0.000000 5 H 3.744471 5.129958 4.330838 0.977818 0.000000 6 N 7.610536 7.060232 4.029706 4.811722 4.098827 7 N 5.594455 6.047143 4.020499 2.741237 1.921501 8 N 5.649326 6.218634 2.980159 2.945877 2.502910 9 N 2.566544 5.584953 5.341388 4.209857 5.164888 10 N 9.357858 11.604423 12.254002 11.762828 12.730161 11 C 6.846354 6.566704 4.474467 4.010244 3.149161 12 C 6.916844 6.822426 3.007252 4.245026 3.750438 13 C 4.691656 6.152112 2.793102 2.416592 2.487031 14 C 3.363032 4.918879 2.994748 1.376983 1.906825 15 C 3.710858 3.695759 2.425498 2.487009 2.939590 16 C 3.594717 2.338237 3.601590 2.814484 3.168219 17 C 4.682522 1.341278 3.989127 4.144475 4.399889 18 C 5.585225 2.406954 3.564017 5.056088 5.351216 19 C 5.789471 3.576358 2.343421 4.862338 5.128882 20 C 5.117107 4.062670 1.351057 3.806105 4.068685 21 C 2.869455 4.859093 3.272692 2.401444 3.208894 22 C 1.742937 4.996765 4.688736 2.912802 3.870843 23 C 1.715099 5.974735 7.074635 4.522554 5.441052 24 C 2.543793 6.103433 6.661292 4.951511 5.917029 25 C 3.990563 7.097403 7.702981 6.407600 7.375250 26 C 4.708875 8.058470 9.048215 7.373604 8.331925 27 C 6.083945 9.112408 10.084716 8.707708 9.671474 28 C 6.769448 9.318032 9.958177 9.179400 10.147344 29 C 6.299594 8.510622 8.758910 8.431550 9.386544 30 C 4.982653 7.372925 7.549953 7.046596 8.000635 31 C 8.200850 10.565144 11.211918 10.607808 11.575437 32 H 7.357630 6.845356 5.439151 4.589614 3.644746 33 H 7.422600 7.292314 2.747361 4.936503 4.594800 34 H 3.026729 2.593132 4.475462 2.434422 2.787927 35 H 6.189537 2.682103 4.492989 6.019793 6.367423 36 H 3.735861 5.601359 3.072229 3.328582 4.060265 37 H 2.447283 6.568847 8.109425 5.294504 6.158278 38 H 4.436491 8.158462 9.397674 7.228476 8.158800 39 H 6.782577 9.923871 11.104996 9.500528 10.454104 40 H 7.123271 8.923055 8.888361 9.048142 9.982960 41 H 4.915909 6.878504 6.613236 6.597480 7.520610 42 H 5.280931 6.500692 2.262607 3.352370 3.521167 43 H 4.705704 6.982308 3.837329 2.602950 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192430 6.625575 6.152783 0.000000 10 N 15.692325 14.241990 13.681339 7.618069 0.000000 11 C 1.354169 1.321302 2.090209 7.821262 15.423187 12 C 1.321408 2.200126 1.341515 7.201608 14.609863 13 C 3.610147 2.432271 1.452609 4.906815 12.360017 14 C 4.482836 2.875963 2.439848 3.780511 11.382388 15 C 4.939961 3.754933 3.294232 3.592541 10.950843 16 C 5.567034 4.248871 4.218102 4.001574 11.076244 17 C 6.188422 5.228562 5.172252 4.759726 11.240825 18 C 6.480373 5.909407 5.551316 4.993145 11.045229 19 C 5.720237 5.397875 4.773877 4.965349 11.291248 20 C 4.790578 4.292766 3.550332 4.489888 11.404055 21 C 5.789286 4.341408 3.766944 2.407525 9.951614 22 C 7.091387 5.398180 5.049645 1.301142 8.877148 23 C 9.195598 7.255105 7.183477 2.306171 7.770790 24 C 9.307872 7.569487 7.258468 1.376669 6.866863 25 C 10.636329 8.983056 8.586952 2.458409 5.391225 26 C 11.812582 10.040204 9.744180 3.736385 4.832167 27 C 13.047332 11.342776 10.980901 4.875605 3.509407 28 C 13.224822 11.694981 11.193751 5.074080 2.595322 29 C 12.193009 10.809211 10.209114 4.227287 3.511381 30 C 10.866003 9.435922 8.869646 2.843748 4.834318 31 C 14.584251 13.101579 12.564406 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177893 33 H 2.148646 3.228253 2.129892 7.348126 14.530766 34 H 5.852586 4.211147 4.460638 4.124684 11.207330 35 H 7.527481 6.992491 6.631747 5.388771 10.715855 36 H 6.043906 4.889514 4.045174 2.564766 9.716900 37 H 10.054825 8.032602 8.076624 3.348709 7.733643 38 H 11.852774 9.950862 9.786029 4.090296 5.633829 39 H 13.956601 12.179337 11.879778 5.838750 3.489605 40 H 12.511716 11.286175 10.589259 4.860614 3.493035 41 H 10.090128 8.811862 8.149822 2.474763 5.651827 42 H 3.932298 3.306859 2.067297 4.960687 12.152930 43 H 4.154909 2.790455 2.084615 5.115224 12.454156 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060497 3.615604 1.517735 0.000000 15 C 4.680095 4.131138 2.687284 1.565048 0.000000 16 C 5.075426 5.052029 3.896613 2.591105 1.482718 17 C 5.831858 5.769976 4.997894 3.828726 2.454724 18 C 6.420124 5.923823 5.313467 4.369765 2.813793 19 C 5.880980 5.002169 4.510769 3.882125 2.425412 20 C 4.915483 3.924106 3.181870 2.683271 1.472572 21 C 5.488512 4.801300 2.599128 1.471724 1.581685 22 C 6.617472 6.182506 3.884517 2.622742 2.681125 23 C 8.507605 8.410285 6.087726 4.796095 4.887173 24 C 8.803030 8.386431 6.042514 4.837523 4.723839 25 C 10.203484 9.658069 7.322811 6.191120 5.953947 26 C 11.288796 10.873982 8.488817 7.335704 7.193049 27 C 12.581055 12.067142 9.696163 8.585987 8.361268 28 C 12.892437 12.178967 9.888091 8.853128 8.484791 29 C 11.961973 11.113206 8.913058 7.937714 7.470591 30 C 10.597492 9.809878 7.586686 6.568779 6.139907 31 C 14.289507 13.516062 11.248602 10.248158 9.840685 32 H 1.080144 3.134436 4.462588 4.877957 5.452594 33 H 3.148550 1.079562 2.878651 4.062502 4.430576 34 H 5.123595 5.452573 4.160397 2.760436 2.221624 35 H 7.487844 6.976972 6.342145 5.359614 3.797978 36 H 5.964519 4.904579 2.758841 2.181699 2.211477 37 H 9.279817 9.333731 7.032223 5.737958 5.863564 38 H 11.218096 10.984335 8.576799 7.390354 7.387641 39 H 13.432856 13.002721 10.603246 9.479053 9.310638 40 H 12.389238 11.395559 9.305749 8.417700 7.852778 41 H 9.921514 9.004412 6.888196 5.944420 5.410471 42 H 4.144099 2.666177 1.086697 2.175199 2.895932 43 H 3.901876 3.177164 1.093293 2.121453 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332753 0.000000 21 C 2.640366 3.725783 4.038865 3.620602 2.644915 22 C 3.104048 4.127090 4.621801 4.560523 3.864023 23 C 4.749547 5.578013 6.285451 6.595024 6.128452 24 C 4.827599 5.531161 5.927140 6.117614 5.736730 25 C 6.067511 6.585286 6.785105 7.002155 6.782378 26 C 7.181436 7.699272 8.009283 8.322416 8.108978 27 C 8.371877 8.778096 8.951648 9.268388 9.156040 28 C 8.607237 8.896174 8.841000 9.080231 9.073077 29 C 7.711362 7.960677 7.756645 7.893808 7.915847 30 C 6.402080 6.755950 6.652821 6.765489 6.684006 31 C 9.965073 10.178094 10.037125 10.280998 10.346869 32 H 5.610237 6.297513 7.014762 6.626648 5.763086 33 H 5.521746 6.145577 6.050710 4.955855 3.930088 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326670 36 H 3.480044 4.378063 4.351434 3.677939 2.713051 37 H 5.576280 6.349181 7.144593 7.560271 7.137614 38 H 7.277438 7.885912 8.378624 8.743438 8.450254 39 H 9.256104 9.672044 9.917013 10.283980 10.163942 40 H 8.173640 8.321094 7.930449 7.993013 8.107836 41 H 5.810657 6.126913 5.869544 5.857313 5.793977 42 H 4.299660 5.241497 5.259014 4.250274 2.948858 43 H 4.684337 5.885553 6.293555 5.540439 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888799 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508900 1.400122 27 C 7.277335 5.973777 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486390 5.518873 4.950491 3.764434 2.421399 30 C 5.127035 4.133959 3.767930 2.485271 1.399636 31 C 8.826465 7.727468 6.624251 5.707286 4.231643 32 H 6.315479 7.332222 9.050942 9.467979 10.897944 33 H 5.015772 6.466249 8.799942 8.613853 9.790053 34 H 2.970562 3.095074 4.331085 4.712660 6.045164 35 H 4.853004 5.237620 6.648634 6.199303 6.863495 36 H 1.085218 2.126522 4.476676 3.905417 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741012 2.737983 2.161618 39 H 8.219786 6.866642 5.076039 4.654666 3.404962 40 H 6.946880 6.154671 5.889925 4.632301 3.404502 41 H 4.474334 3.737267 4.031205 2.675347 2.145878 42 H 2.759198 4.155282 6.490845 6.216837 7.364736 43 H 3.071429 4.103662 6.084767 6.131395 7.412075 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399375 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624962 12.745109 11.370414 33 H 11.060670 12.184849 12.180495 11.044734 9.796946 34 H 7.015291 8.278813 8.687485 7.934688 6.606588 35 H 8.041203 8.861476 8.658006 7.583647 6.612665 36 H 6.244986 7.312067 7.310673 6.236734 4.949916 37 H 2.926042 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131881 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394037 2.146345 1.083397 42 H 8.609180 9.727380 9.769090 8.696823 7.431330 43 H 8.483125 9.704595 9.981001 9.093753 7.780766 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469402 4.163579 0.000000 34 H 10.076682 5.522985 6.069717 0.000000 35 H 9.764620 8.052971 7.048939 4.189957 0.000000 36 H 8.628137 6.888610 4.887042 3.979836 5.095560 37 H 6.626179 9.743989 9.777939 5.031099 7.448041 38 H 4.584319 11.783615 11.265996 6.951082 8.482707 39 H 2.673877 14.058048 13.157551 9.082757 9.814480 40 H 2.675496 13.214885 11.232002 8.519219 7.681254 41 H 4.599063 10.739678 8.923929 6.167817 5.861496 42 H 11.075963 5.193386 2.573587 4.777061 6.232657 43 H 11.342341 4.808172 3.534766 4.762619 7.302983 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585515 2.283896 0.000000 39 H 8.303471 4.712071 2.456255 0.000000 40 H 6.566184 6.320947 4.954723 4.299459 0.000000 41 H 4.166705 4.772115 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825677 10.684845 8.972526 43 H 3.210374 6.966708 8.492578 10.558881 9.547265 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177241 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241881 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2915308149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574356291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000060 -0.000041 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3310 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2512 1447. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001060 -0.000000207 -0.000000013 2 9 -0.000000366 -0.000001916 -0.000000020 3 9 -0.000001169 0.000000860 0.000000009 4 8 0.000000906 0.000000441 0.000000131 5 1 0.000001045 0.000000373 -0.000000068 6 7 -0.000000081 0.000001551 -0.000000329 7 7 0.000000956 0.000001042 0.000000049 8 7 0.000000046 0.000001327 -0.000000089 9 7 -0.000000004 -0.000000099 0.000000042 10 7 -0.000000818 -0.000001133 -0.000000204 11 6 0.000000552 0.000001036 0.000000310 12 6 -0.000000081 0.000001286 0.000000339 13 6 0.000000008 0.000001302 -0.000000032 14 6 0.000000560 0.000001208 -0.000000033 15 6 -0.000000497 -0.000000371 -0.000000269 16 6 -0.000000147 -0.000000459 0.000000035 17 6 -0.000000310 -0.000000837 0.000000014 18 6 -0.000001153 -0.000001467 -0.000000094 19 6 -0.000001427 0.000000131 -0.000000162 20 6 -0.000000772 0.000000144 -0.000000018 21 6 -0.000000078 0.000000182 0.000000367 22 6 0.000000577 0.000000021 0.000000018 23 6 0.000001256 -0.000000278 -0.000000069 24 6 0.000000532 -0.000000279 0.000000040 25 6 0.000000173 -0.000000358 0.000000114 26 6 0.000000835 -0.000000610 -0.000000184 27 6 0.000000368 -0.000000520 0.000000148 28 6 -0.000000297 -0.000001037 -0.000000274 29 6 -0.000000868 -0.000000644 0.000000200 30 6 -0.000000644 -0.000000844 -0.000000229 31 6 -0.000000725 -0.000000884 0.000000454 32 1 0.000000974 0.000000856 -0.000000109 33 1 -0.000000675 0.000001974 -0.000000072 34 1 0.000000536 -0.000000911 0.000000035 35 1 -0.000001477 -0.000001339 -0.000000018 36 1 -0.000000358 0.000000981 -0.000000073 37 1 0.000001411 -0.000000934 0.000000164 38 1 0.000001177 -0.000001002 0.000000020 39 1 0.000000655 -0.000001130 0.000000136 40 1 -0.000001333 -0.000000449 -0.000000039 41 1 -0.000000765 -0.000000179 -0.000000164 42 1 -0.000000353 0.000001615 -0.000000026 43 1 0.000000771 0.000001556 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000089 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 147 221 DE= 3.46D-11 DEPred=-3.83D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00341 0.00353 0.00664 0.01075 0.01353 Eigenvalues --- 0.01383 0.01578 0.01615 0.01799 0.01837 Eigenvalues --- 0.01908 0.01961 0.02052 0.02084 0.02107 Eigenvalues --- 0.02142 0.02166 0.02167 0.02204 0.02212 Eigenvalues --- 0.02225 0.02253 0.02312 0.02384 0.02438 Eigenvalues --- 0.02489 0.02537 0.02638 0.02688 0.03172 Eigenvalues --- 0.03670 0.04379 0.05021 0.05546 0.05674 Eigenvalues --- 0.05893 0.06276 0.06769 0.06985 0.07433 Eigenvalues --- 0.08236 0.08872 0.09342 0.10624 0.12371 Eigenvalues --- 0.13234 0.15416 0.15853 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16101 0.16261 Eigenvalues --- 0.16862 0.17623 0.19517 0.21161 0.21530 Eigenvalues --- 0.22018 0.22624 0.22921 0.23697 0.23901 Eigenvalues --- 0.24065 0.24752 0.24840 0.24992 0.25040 Eigenvalues --- 0.25766 0.25978 0.26046 0.27286 0.28032 Eigenvalues --- 0.29717 0.30249 0.31098 0.32270 0.33192 Eigenvalues --- 0.33472 0.33895 0.34446 0.34980 0.35039 Eigenvalues --- 0.35216 0.35341 0.35398 0.35423 0.35460 Eigenvalues --- 0.35546 0.35621 0.35673 0.35935 0.36053 Eigenvalues --- 0.36108 0.36674 0.38121 0.41279 0.42566 Eigenvalues --- 0.42757 0.44344 0.44880 0.45904 0.46638 Eigenvalues --- 0.47540 0.47782 0.48423 0.49899 0.50519 Eigenvalues --- 0.51953 0.52415 0.52866 0.53554 0.54616 Eigenvalues --- 0.56151 0.56818 0.58371 0.60321 0.61757 Eigenvalues --- 0.64352 0.69128 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.60628111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.41220209D-03 Quartic linear search produced a step of -0.77081. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 -0.00000 0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 0.00000 -0.00000 0.00000 -0.00000 2.78115 R23 2.80193 0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 0.00000 -0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 0.00000 -0.00000 2.79112 R33 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 -0.00000 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-3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.728564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678153 5.265792 7.283558 2 9 0 -1.111012 8.029991 3.892750 3 9 0 3.897586 9.709775 3.962308 4 8 0 3.114819 5.645536 4.846768 5 1 0 3.305230 5.419891 3.914589 6 7 0 5.271697 7.433086 0.934583 7 7 0 4.407533 6.016290 2.458079 8 7 0 4.979578 7.079156 3.073183 9 7 0 2.051278 7.512394 8.467071 10 7 0 -0.486754 9.388454 15.400597 11 6 0 4.606378 6.279133 1.178544 12 6 0 5.483538 7.910209 2.148501 13 6 0 4.950065 7.183758 4.521720 14 6 0 3.545543 6.938749 5.042111 15 6 0 2.435112 8.036278 4.933705 16 6 0 1.072688 7.564827 4.587315 17 6 0 0.123245 8.443631 4.216073 18 6 0 0.363697 9.863854 4.398323 19 6 0 1.651378 10.255465 4.347525 20 6 0 2.672405 9.404199 4.442837 21 6 0 3.087068 7.561465 6.294307 22 6 0 2.307747 6.889522 7.353866 23 6 0 1.028119 5.482509 8.855834 24 6 0 1.325785 6.727931 9.335111 25 6 0 0.937906 7.282068 10.646779 26 6 0 0.400850 6.469995 11.652985 27 6 0 0.030706 7.006955 12.875396 28 6 0 0.199852 8.375814 13.111748 29 6 0 0.742318 9.196080 12.116976 30 6 0 1.107105 8.648734 10.896925 31 6 0 -0.179907 8.936373 14.377808 32 1 0 4.258753 5.613534 0.402112 33 1 0 5.981530 8.834243 2.400727 34 1 0 0.846885 6.508614 4.651946 35 1 0 -0.458176 10.489136 4.741326 36 1 0 3.722779 8.338682 6.706017 37 1 0 0.461472 4.693825 9.328487 38 1 0 0.278787 5.404578 11.491284 39 1 0 -0.383053 6.371471 13.650053 40 1 0 0.873995 10.256033 12.302702 41 1 0 1.528091 9.277143 10.121283 42 1 0 5.324958 8.165705 4.797666 43 1 0 5.599272 6.415119 4.949522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975413 5.283235 0.000000 4 O 2.854148 4.945041 4.232379 0.000000 5 H 3.744472 5.129941 4.330850 0.977818 0.000000 6 N 7.610532 7.060172 4.029716 4.811720 4.098827 7 N 5.594462 6.047116 4.020520 2.741241 1.921506 8 N 5.649331 6.218606 2.980168 2.945877 2.502911 9 N 2.566544 5.585016 5.341370 4.209855 5.164887 10 N 9.357857 11.604554 12.253985 11.762826 12.730162 11 C 6.846353 6.566656 4.474486 4.010245 3.149163 12 C 6.916842 6.822379 3.007254 4.245023 3.750437 13 C 4.691668 6.152103 2.793101 2.416591 2.487030 14 C 3.363036 4.918877 2.994744 1.376983 1.906826 15 C 3.710847 3.695758 2.425497 2.487007 2.939588 16 C 3.594701 2.338236 3.601594 2.814479 3.168210 17 C 4.682506 1.341278 3.989132 4.144469 4.399877 18 C 5.585208 2.406953 3.564018 5.056084 5.351207 19 C 5.789459 3.576360 2.343421 4.862340 5.128882 20 C 5.117093 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859102 3.272674 2.401442 3.208893 22 C 1.742937 4.996790 4.688719 2.912801 3.870842 23 C 1.715099 5.974760 7.074618 4.522555 5.441053 24 C 2.543793 6.103494 6.661274 4.951509 5.917028 25 C 3.990563 7.097491 7.702962 6.407598 7.375250 26 C 4.708875 8.058571 9.048196 7.373598 8.331921 27 C 6.083945 9.112522 10.084698 8.707703 9.671470 28 C 6.769447 9.318148 9.958160 9.179398 10.147343 29 C 6.299593 8.510728 8.758893 8.431550 9.386547 30 C 4.982652 7.373016 7.549935 7.046596 8.000637 31 C 8.200849 10.565270 11.211902 10.607806 11.575438 32 H 7.357630 6.845304 5.439175 4.589616 3.644750 33 H 7.422597 7.292264 2.747347 4.936498 4.594798 34 H 3.026714 2.593131 4.475468 2.434417 2.787916 35 H 6.189521 2.682102 4.492988 6.019790 6.367414 36 H 3.735867 5.601366 3.072196 3.328582 4.060265 37 H 2.447283 6.568863 8.109409 5.294507 6.158280 38 H 4.436490 8.158557 9.397654 7.228466 8.158792 39 H 6.782577 9.923990 11.104978 9.500522 10.454099 40 H 7.123270 8.923161 8.888345 9.048145 9.982966 41 H 4.915907 6.878581 6.613218 6.597483 7.520616 42 H 5.280941 6.500693 2.262602 3.352369 3.521167 43 H 4.705725 6.982299 3.837327 2.602945 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192421 6.625575 6.152777 0.000000 10 N 15.692316 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201597 14.609848 13 C 3.610147 2.432270 1.452609 4.906807 12.360002 14 C 4.482830 2.875965 2.439846 3.780509 11.382386 15 C 4.939942 3.754932 3.294226 3.592556 10.950868 16 C 5.566999 4.248859 4.218087 4.001611 11.076305 17 C 6.188371 5.228541 5.172229 4.759780 11.240925 18 C 6.480323 5.909391 5.551296 4.993196 11.045330 19 C 5.720202 5.397870 4.773866 4.965382 11.291312 20 C 4.790559 4.292768 3.550327 4.489898 11.404080 21 C 5.789277 4.341410 3.766943 2.407524 9.951613 22 C 7.091379 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255110 7.183478 2.306171 7.770789 24 C 9.307864 7.569489 7.258464 1.376669 6.866863 25 C 10.636320 8.983057 8.586946 2.458409 5.391225 26 C 11.812571 10.040201 9.744169 3.736382 4.832167 27 C 13.047321 11.342774 10.980889 4.875603 3.509408 28 C 13.224813 11.694981 11.193743 5.074081 2.595322 29 C 12.193003 10.809215 10.209110 4.227289 3.511381 30 C 10.865997 9.435927 8.869643 2.843752 4.834318 31 C 14.584243 13.101580 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177899 33 H 2.148646 3.228254 2.129892 7.348109 14.530743 34 H 5.852555 4.211134 4.460623 4.124721 11.207389 35 H 7.527429 6.992474 6.631729 5.388834 10.715988 36 H 6.043897 4.889516 4.045174 2.564757 9.716888 37 H 10.054821 8.032609 8.076627 3.348709 7.733641 38 H 11.852760 9.950855 9.786013 4.090290 5.633831 39 H 13.956589 12.179332 11.879764 5.838747 3.489605 40 H 12.511712 11.286182 10.589258 4.860618 3.493034 41 H 10.090123 8.811869 8.149823 2.474769 5.651827 42 H 3.932299 3.306860 2.067298 4.960678 12.152912 43 H 4.154912 2.790447 2.084614 5.115215 12.454132 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615596 1.517734 0.000000 15 C 4.680084 4.131120 2.687286 1.565049 0.000000 16 C 5.075401 5.051999 3.896609 2.591105 1.482717 17 C 5.831819 5.769934 4.997889 3.828725 2.454723 18 C 6.420088 5.923783 5.313465 4.369765 2.813793 19 C 5.880959 5.002138 4.510772 3.882128 2.425415 20 C 4.915475 3.924087 3.181873 2.683271 1.472572 21 C 5.488508 4.801292 2.599131 1.471723 1.581687 22 C 6.617468 6.182498 3.884517 2.622742 2.681129 23 C 8.507605 8.410280 6.087730 4.796097 4.887173 24 C 8.803028 8.386421 6.042509 4.837522 4.723850 25 C 10.203482 9.658057 7.322802 6.191118 5.953963 26 C 11.288791 10.873966 8.488801 7.335699 7.193065 27 C 12.581051 12.067126 9.696146 8.585982 8.361288 28 C 12.892436 12.178953 9.888078 8.853126 8.484814 29 C 11.961974 11.113195 8.913051 7.937715 7.470614 30 C 10.597493 9.809868 7.586681 6.568781 6.139927 31 C 14.289507 13.516048 11.248588 10.248156 9.840710 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062493 4.430554 34 H 5.123570 5.452546 4.160393 2.760435 2.221624 35 H 7.487806 6.976932 6.342146 5.359616 3.797979 36 H 5.964516 4.904570 2.758846 2.181698 2.211475 37 H 9.279818 9.333727 7.032228 5.737961 5.863562 38 H 11.218088 10.984316 8.576778 7.390345 7.387653 39 H 13.432851 13.002703 10.603226 9.479047 9.310658 40 H 12.389241 11.395550 9.305745 8.417703 7.852803 41 H 9.921517 9.004406 6.888198 5.944425 5.410490 42 H 4.144099 2.666177 1.086697 2.175199 2.895940 43 H 3.901873 3.177169 1.093293 2.121453 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640371 3.725792 4.038874 3.620608 2.644911 22 C 3.104064 4.127112 4.621820 4.560535 3.864022 23 C 4.749557 5.578031 6.285463 6.595029 6.128447 24 C 4.827631 5.531210 5.927184 6.117640 5.736736 25 C 6.067555 6.585354 6.785171 7.002195 6.782391 26 C 7.181484 7.699348 8.009356 8.322460 8.108991 27 C 8.371931 8.778182 8.951733 9.268440 9.156058 28 C 8.607293 8.896264 8.841091 9.080287 9.073098 29 C 7.711414 7.960760 7.756731 7.893862 7.915867 30 C 6.402126 6.756023 6.652895 6.765535 6.684021 31 C 9.965133 10.178190 10.037223 10.281059 10.346892 32 H 5.610212 6.297473 7.014726 6.626629 5.763081 33 H 5.521713 6.145532 6.050664 4.955816 3.930061 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378068 4.351440 3.677940 2.713041 37 H 5.576284 6.349191 7.144598 7.560271 7.137606 38 H 7.277481 7.885983 8.378690 8.743477 8.450264 39 H 9.256160 9.672133 9.917101 10.284033 10.163960 40 H 8.173693 8.321178 7.930537 7.993070 8.107858 41 H 5.810698 6.126977 5.869609 5.857354 5.793992 42 H 4.299663 5.241499 5.259021 4.250284 2.948866 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467980 10.897946 33 H 5.015760 6.466237 8.799933 8.613838 9.790035 34 H 2.970567 3.095090 4.331099 4.712694 6.045208 35 H 4.853016 5.237645 6.648652 6.199359 6.863579 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841483 2.741015 2.737982 2.161618 39 H 8.219782 6.866640 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155282 6.490847 6.216831 7.364724 43 H 3.071437 4.103665 6.084774 6.131389 7.412063 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243897 13.624966 12.745116 11.370419 33 H 11.060649 12.184826 12.180474 11.044717 9.796930 34 H 7.015339 8.278866 8.687539 7.934739 6.606633 35 H 8.041297 8.861585 8.658123 7.583758 6.612760 36 H 6.244974 7.312054 7.310662 6.236726 4.949909 37 H 2.926046 4.256371 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769074 8.696813 7.431323 43 H 8.483102 9.704570 9.980981 9.093741 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076740 5.522961 6.069689 0.000000 35 H 9.764747 8.052931 7.048893 4.189956 0.000000 36 H 8.628126 6.888607 4.887030 3.979839 5.095571 37 H 6.626177 9.743992 9.777933 5.031107 7.448049 38 H 4.584320 11.783612 11.265971 6.951127 8.482793 39 H 2.673876 14.058049 13.157527 9.082812 9.814593 40 H 2.675496 13.214894 11.231986 8.519269 7.681369 41 H 4.599063 10.739685 8.923916 6.167856 5.861580 42 H 11.075946 5.193387 2.573587 4.777063 6.232668 43 H 11.342319 4.808167 3.534776 4.762613 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549636 0.000000 38 H 6.585501 2.283908 0.000000 39 H 8.303458 4.712075 2.456257 0.000000 40 H 6.566178 6.320940 4.954723 4.299459 0.000000 41 H 4.166702 4.772108 4.293532 4.954555 2.478841 42 H 2.497739 7.499052 8.825654 10.684821 8.972519 43 H 3.210389 6.966719 8.492549 10.558852 9.547257 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177242 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241869 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908494687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567542873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-31258.chk" B after Tr= 0.000020 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000044 0.000029 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1194 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001322 -0.000000225 0.000000152 2 9 -0.000000246 -0.000001782 0.000000008 3 9 -0.000001127 0.000000778 -0.000000130 4 8 0.000000961 0.000000468 0.000000116 5 1 0.000001082 0.000000488 0.000000006 6 7 -0.000000001 0.000001447 -0.000000078 7 7 0.000000810 0.000001039 0.000000024 8 7 0.000000174 0.000001350 -0.000000058 9 7 -0.000000122 0.000000067 -0.000000178 10 7 -0.000000828 -0.000001143 -0.000000100 11 6 0.000000609 0.000001039 0.000000072 12 6 -0.000000143 0.000001498 0.000000058 13 6 0.000000134 0.000001367 -0.000000009 14 6 0.000000291 0.000000665 -0.000000016 15 6 -0.000000196 0.000000026 -0.000000023 16 6 -0.000000062 -0.000000614 -0.000000022 17 6 -0.000000481 -0.000001065 0.000000044 18 6 -0.000001157 -0.000001074 -0.000000097 19 6 -0.000001466 -0.000000284 -0.000000029 20 6 -0.000000913 0.000000219 -0.000000027 21 6 -0.000000016 0.000000395 0.000000069 22 6 0.000000351 0.000000126 -0.000000014 23 6 0.000001167 -0.000000568 0.000000071 24 6 0.000000460 -0.000000363 0.000000025 25 6 0.000000188 -0.000000491 0.000000069 26 6 0.000000595 -0.000000748 0.000000050 27 6 0.000000423 -0.000000851 0.000000067 28 6 -0.000000322 -0.000000894 -0.000000103 29 6 -0.000000863 -0.000000585 -0.000000007 30 6 -0.000000498 -0.000000448 -0.000000034 31 6 -0.000000672 -0.000000917 0.000000119 32 1 0.000000968 0.000000876 0.000000004 33 1 -0.000000677 0.000001851 -0.000000081 34 1 0.000000546 -0.000000770 0.000000022 35 1 -0.000001493 -0.000001408 -0.000000050 36 1 -0.000000322 0.000000763 -0.000000027 37 1 0.000001522 -0.000000854 0.000000143 38 1 0.000001201 -0.000000881 0.000000082 39 1 0.000000723 -0.000001124 0.000000084 40 1 -0.000001360 -0.000000478 -0.000000083 41 1 -0.000000865 -0.000000206 -0.000000089 42 1 -0.000000348 0.000001596 -0.000000060 43 1 0.000000648 0.000001716 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 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 0.000000333 RMS 0.000000070 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 147 222 DE= -5.37D-11 DEPred=-1.73D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00357 0.00673 0.01073 0.01356 Eigenvalues --- 0.01393 0.01575 0.01613 0.01795 0.01835 Eigenvalues --- 0.01908 0.01961 0.02051 0.02084 0.02106 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02253 0.02317 0.02384 0.02435 Eigenvalues --- 0.02483 0.02536 0.02641 0.02687 0.03152 Eigenvalues --- 0.03646 0.04363 0.05032 0.05541 0.05707 Eigenvalues --- 0.05899 0.06277 0.06784 0.07017 0.07482 Eigenvalues --- 0.08243 0.08844 0.09331 0.10654 0.12415 Eigenvalues --- 0.13226 0.15405 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16061 0.16102 0.16264 Eigenvalues --- 0.16863 0.17631 0.19530 0.21209 0.21421 Eigenvalues --- 0.22018 0.22624 0.22921 0.23698 0.23901 Eigenvalues --- 0.24081 0.24750 0.24852 0.24996 0.25035 Eigenvalues --- 0.25754 0.25980 0.25993 0.27242 0.28028 Eigenvalues --- 0.29691 0.30242 0.31098 0.32266 0.33192 Eigenvalues --- 0.33447 0.33894 0.34442 0.34981 0.35039 Eigenvalues --- 0.35215 0.35341 0.35399 0.35423 0.35460 Eigenvalues --- 0.35535 0.35623 0.35673 0.35920 0.36053 Eigenvalues --- 0.36106 0.36674 0.38108 0.41291 0.42566 Eigenvalues --- 0.42747 0.44356 0.44895 0.45906 0.46638 Eigenvalues --- 0.47532 0.47769 0.48429 0.49889 0.50515 Eigenvalues --- 0.51966 0.52389 0.52886 0.53459 0.54615 Eigenvalues --- 0.56030 0.56788 0.58372 0.60181 0.61757 Eigenvalues --- 0.64345 0.69115 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.06761910D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95999683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 -0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 -0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 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0.00000 0.00000 0.00001 0.00001 -0.21481 D60 -2.55933 0.00000 0.00000 0.00001 0.00001 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00001 -0.00001 2.75175 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08226 0.00000 0.00000 0.00004 0.00004 -0.08222 D76 3.04457 0.00000 0.00000 0.00003 0.00003 3.04460 D77 1.24679 0.00000 0.00000 0.00004 0.00004 1.24683 D78 -1.90957 0.00000 0.00000 0.00003 0.00003 -1.90954 D79 -2.69608 0.00000 0.00000 0.00004 0.00004 -2.69604 D80 0.43075 0.00000 0.00000 0.00003 0.00003 0.43078 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01050 0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95241 0.00000 0.00000 -0.00001 -0.00001 -2.95242 D86 0.18990 0.00000 0.00000 -0.00001 -0.00001 0.18989 D87 0.20054 0.00000 0.00000 -0.00001 -0.00001 0.20053 D88 -2.94033 0.00000 0.00000 -0.00001 -0.00001 -2.94035 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.491782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678213 5.265771 7.283575 2 9 0 -1.111023 8.030029 3.892820 3 9 0 3.897589 9.709770 3.962288 4 8 0 3.114814 5.645537 4.846761 5 1 0 3.305216 5.419894 3.914579 6 7 0 5.271688 7.433071 0.934566 7 7 0 4.407519 6.016282 2.458067 8 7 0 4.979572 7.079147 3.073167 9 7 0 2.051281 7.512394 8.467065 10 7 0 -0.486812 9.388466 15.400566 11 6 0 4.606363 6.279122 1.178530 12 6 0 5.483536 7.910194 2.148483 13 6 0 4.950065 7.183752 4.521705 14 6 0 3.545546 6.938748 5.042104 15 6 0 2.435121 8.036283 4.933714 16 6 0 1.072688 7.564844 4.587343 17 6 0 0.123244 8.443657 4.216123 18 6 0 0.363710 9.863877 4.398378 19 6 0 1.651393 10.255476 4.347558 20 6 0 2.672416 9.404204 4.442846 21 6 0 3.087086 7.561461 6.294307 22 6 0 2.307768 6.889516 7.353868 23 6 0 1.028169 5.482488 8.855847 24 6 0 1.325802 6.727923 9.335111 25 6 0 0.937907 7.282065 10.646772 26 6 0 0.400855 6.469992 11.652981 27 6 0 0.030698 7.006956 12.875386 28 6 0 0.199823 8.375820 13.111728 29 6 0 0.742283 9.196085 12.116953 30 6 0 1.107085 8.648736 10.896909 31 6 0 -0.179952 8.936382 14.377781 32 1 0 4.258732 5.613523 0.402101 33 1 0 5.981535 8.834226 2.400704 34 1 0 0.846878 6.508632 4.651972 35 1 0 -0.458151 10.489164 4.741403 36 1 0 3.722805 8.338672 6.706015 37 1 0 0.461541 4.693795 9.328507 38 1 0 0.278808 5.404573 11.491287 39 1 0 -0.383056 6.371472 13.650045 40 1 0 0.873942 10.256042 12.302671 41 1 0 1.528066 9.277145 10.121264 42 1 0 5.324962 8.165699 4.797646 43 1 0 5.599273 6.415114 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188273 0.000000 3 F 5.975425 5.283232 0.000000 4 O 2.854139 4.945048 4.232378 0.000000 5 H 3.744466 5.129956 4.330845 0.977819 0.000000 6 N 7.610530 7.060214 4.029716 4.811720 4.098825 7 N 5.594453 6.047148 4.020518 2.741240 1.921504 8 N 5.649321 6.218629 2.980169 2.945877 2.502910 9 N 2.566543 5.584965 5.341379 4.209853 5.164885 10 N 9.357857 11.604448 12.253995 11.762824 12.730158 11 C 6.846350 6.566699 4.474485 4.010245 3.149162 12 C 6.916837 6.822409 3.007257 4.245023 3.750436 13 C 4.691652 6.152111 2.793102 2.416591 2.487031 14 C 3.363030 4.918880 2.994746 1.376983 1.906826 15 C 3.710862 3.695759 2.425498 2.487008 2.939590 16 C 3.594728 2.338237 3.601592 2.814483 3.168218 17 C 4.682536 1.341278 3.989130 4.144475 4.399888 18 C 5.585236 2.406953 3.564018 5.056087 5.351215 19 C 5.789480 3.576358 2.343421 4.862340 5.128885 20 C 5.117110 4.062670 1.351057 3.806106 4.068688 21 C 2.869454 4.859096 3.272684 2.401442 3.208893 22 C 1.742937 4.996774 4.688729 2.912798 3.870839 23 C 1.715099 5.974759 7.074631 4.522549 5.441047 24 C 2.543793 6.103452 6.661285 4.951506 5.917024 25 C 3.990563 7.097425 7.702973 6.407596 7.375246 26 C 4.708875 8.058510 9.048207 7.373597 8.331919 27 C 6.083945 9.112448 10.084709 8.707701 9.671468 28 C 6.769447 9.318056 9.958170 9.179396 10.147340 29 C 6.299594 8.510628 8.758903 8.431547 9.386542 30 C 4.982652 7.372928 7.549945 7.046593 8.000633 31 C 8.200849 10.565169 11.211911 10.607803 11.575434 32 H 7.357628 6.845355 5.439172 4.589616 3.644748 33 H 7.422592 7.292291 2.747354 4.936498 4.594797 34 H 3.026741 2.593132 4.475465 2.434422 2.787925 35 H 6.189550 2.682103 4.492988 6.019793 6.367422 36 H 3.735860 5.601359 3.072214 3.328582 4.060265 37 H 2.447283 6.568874 8.109422 5.294499 6.158272 38 H 4.436490 8.158515 9.397666 7.228466 8.158792 39 H 6.782577 9.923920 11.104989 9.500521 10.454097 40 H 7.123271 8.923050 8.888354 9.048141 9.982960 41 H 4.915908 6.878489 6.613228 6.597479 7.520610 42 H 5.280928 6.500693 2.262603 3.352369 3.521167 43 H 4.705697 6.982307 3.837329 2.602949 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625577 6.152782 0.000000 10 N 15.692324 14.241993 13.681340 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821262 15.423188 12 C 1.321408 2.200126 1.341515 7.201604 14.609861 13 C 3.610147 2.432271 1.452609 4.906814 12.360017 14 C 4.482833 2.875967 2.439847 3.780510 11.382388 15 C 4.939955 3.754941 3.294233 3.592543 10.950848 16 C 5.567023 4.248877 4.218100 4.001580 11.076255 17 C 6.188407 5.228568 5.172249 4.759736 11.240845 18 C 6.480360 5.909415 5.551314 4.993153 11.045249 19 C 5.720229 5.397886 4.773879 4.965355 11.291262 20 C 4.790575 4.292778 3.550335 4.489888 11.404060 21 C 5.789283 4.341412 3.766945 2.407525 9.951615 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195592 7.255104 7.183473 2.306171 7.770790 24 C 9.307867 7.569488 7.258466 1.376669 6.866863 25 C 10.636325 8.983057 8.586951 2.458409 5.391224 26 C 11.812575 10.040201 9.744173 3.736384 4.832167 27 C 13.047326 11.342774 10.980895 4.875604 3.509407 28 C 13.224820 11.694983 11.193751 5.074080 2.595322 29 C 12.193010 10.809217 10.209119 4.227289 3.511381 30 C 10.866004 9.435928 8.869651 2.843751 4.834318 31 C 14.584250 13.101582 12.564406 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177896 33 H 2.148646 3.228254 2.129892 7.348120 14.530763 34 H 5.852575 4.211151 4.460636 4.124690 11.207339 35 H 7.527468 6.992499 6.631746 5.388781 10.715881 36 H 6.043904 4.889518 4.045176 2.564766 9.716900 37 H 10.054819 8.032600 8.076619 3.348710 7.733642 38 H 11.852764 9.950855 9.786017 4.090292 5.633830 39 H 13.956594 12.179333 11.879769 5.838748 3.489605 40 H 12.511720 11.286184 10.589268 4.860617 3.493035 41 H 10.090130 8.811871 8.149832 2.474767 5.651827 42 H 3.932298 3.306860 2.067297 4.960688 12.152933 43 H 4.154911 2.790450 2.084614 5.115222 12.454152 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060498 3.615599 1.517734 0.000000 15 C 4.680097 4.131131 2.687286 1.565048 0.000000 16 C 5.075425 5.052018 3.896613 2.591106 1.482718 17 C 5.831855 5.769961 4.997894 3.828727 2.454723 18 C 6.420124 5.923810 5.313467 4.369765 2.813793 19 C 5.880984 5.002159 4.510771 3.882126 2.425413 20 C 4.915490 3.924100 3.181872 2.683271 1.472572 21 C 5.488513 4.801297 2.599130 1.471724 1.581686 22 C 6.617470 6.182501 3.884515 2.622741 2.681127 23 C 8.507602 8.410279 6.087722 4.796093 4.887178 24 C 8.803028 8.386426 6.042511 4.837521 4.723843 25 C 10.203483 9.658065 7.322809 6.191119 5.953951 26 C 11.288792 10.873974 8.488808 7.335700 7.193056 27 C 12.581052 12.067134 9.696155 8.585983 8.361275 28 C 12.892437 12.178964 9.888090 8.853127 8.484796 29 C 11.961976 11.113208 8.913064 7.937716 7.470593 30 C 10.597495 9.809879 7.586693 6.568782 6.139908 31 C 14.289509 13.516061 11.248601 10.248158 9.840691 32 H 1.080144 3.134436 4.462588 4.877959 5.452599 33 H 3.148550 1.079562 2.878652 4.062496 4.430564 34 H 5.123592 5.452562 4.160397 2.760437 2.221624 35 H 7.487844 6.976959 6.342146 5.359614 3.797977 36 H 5.964521 4.904576 2.758844 2.181699 2.211475 37 H 9.279813 9.333724 7.032217 5.737957 5.863570 38 H 11.218089 10.984322 8.576783 7.390347 7.387649 39 H 13.432852 13.002711 10.603234 9.479048 9.310647 40 H 12.389244 11.395564 9.305760 8.417704 7.852779 41 H 9.921519 9.004418 6.888210 5.944425 5.410468 42 H 4.144099 2.666176 1.086697 2.175199 2.895936 43 H 3.901874 3.177167 1.093293 2.121453 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332754 0.000000 21 C 2.640367 3.725786 4.038867 3.620603 2.644913 22 C 3.104054 4.127098 4.621808 4.560528 3.864023 23 C 4.749559 5.578032 6.285467 6.595035 6.128457 24 C 4.827609 5.531177 5.927154 6.117624 5.736733 25 C 6.067522 6.585304 6.785123 7.002167 6.782382 26 C 7.181455 7.699303 8.009313 8.322436 8.108985 27 C 8.371896 8.778126 8.951679 9.268408 9.156047 28 C 8.607248 8.896193 8.841020 9.080245 9.073082 29 C 7.711365 7.960682 7.756652 7.893813 7.915848 30 C 6.402080 6.755953 6.652825 6.765492 6.684005 31 C 9.965085 10.178114 10.037146 10.281012 10.346874 32 H 5.610239 6.297514 7.014766 6.626657 5.763096 33 H 5.521729 6.145556 6.050689 4.955837 3.930074 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378062 4.351432 3.677935 2.713045 37 H 5.576294 6.349203 7.144613 7.560284 7.137619 38 H 7.277463 7.885952 8.378661 8.743462 8.450262 39 H 9.256128 9.672082 9.917051 10.284004 10.163951 40 H 8.173637 8.321090 7.930446 7.993013 8.107835 41 H 5.810648 6.126901 5.869532 5.857305 5.793972 42 H 4.299661 5.241498 5.259016 4.250278 2.948861 43 H 4.684338 5.885553 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486393 5.518875 4.950489 3.764434 2.421399 30 C 5.127037 4.133961 3.767928 2.485271 1.399636 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315482 7.332222 9.050941 9.467979 10.897945 33 H 5.015766 6.466242 8.799934 8.613846 9.790047 34 H 2.970564 3.095079 4.331097 4.712669 6.045173 35 H 4.853005 5.237628 6.648653 6.199321 6.863516 36 H 1.085218 2.126522 4.476676 3.905417 4.939802 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288656 4.841485 2.741014 2.737983 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946884 6.154673 5.889923 4.632301 3.404502 41 H 4.474339 3.737270 4.031203 2.675347 2.145878 42 H 2.759200 4.155282 6.490843 6.216837 7.364736 43 H 3.071431 4.103660 6.084759 6.131389 7.412070 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624964 12.745113 11.370417 33 H 11.060660 12.184840 12.180490 11.044735 9.796946 34 H 7.015309 8.278830 8.687494 7.934689 6.606587 35 H 8.041240 8.861513 8.658031 7.583655 6.612669 36 H 6.244980 7.312062 7.310673 6.236739 4.949921 37 H 2.926045 4.256371 5.285695 5.303288 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146345 1.083397 42 H 8.609173 9.727373 9.769092 8.696832 7.431340 43 H 8.483109 9.704581 9.980997 9.093759 7.780773 31 32 33 34 35 31 C 0.000000 32 H 15.035390 0.000000 33 H 13.469399 4.163579 0.000000 34 H 10.076692 5.522986 6.069703 0.000000 35 H 9.764646 8.052975 7.048917 4.189956 0.000000 36 H 8.628138 6.888613 4.887037 3.979837 5.095558 37 H 6.626178 9.743987 9.777931 5.031113 7.448064 38 H 4.584319 11.783612 11.265980 6.951107 8.482754 39 H 2.673877 14.058048 13.157539 9.082779 9.814527 40 H 2.675496 13.214891 11.232008 8.519214 7.681249 41 H 4.599063 10.739683 8.923934 6.167807 5.861481 42 H 11.075965 5.193387 2.573586 4.777063 6.232660 43 H 11.342337 4.808169 3.534773 4.762619 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585505 2.283904 0.000000 39 H 8.303464 4.712074 2.456256 0.000000 40 H 6.566192 6.320943 4.954723 4.299459 0.000000 41 H 4.166718 4.772111 4.293533 4.954556 2.478841 42 H 2.497738 7.499045 8.825662 10.684834 8.972541 43 H 3.210379 6.966698 8.492552 10.558861 9.547278 41 42 43 41 H 0.000000 42 H 6.632694 0.000000 43 H 7.177258 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241875 0.0642010 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910389859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569438092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000019 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2700 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000888 -0.000000266 -0.000000152 2 9 -0.000000437 -0.000001905 -0.000000089 3 9 -0.000001127 0.000000855 -0.000000060 4 8 0.000001015 0.000000548 -0.000000268 5 1 0.000001126 0.000000371 0.000000168 6 7 0.000000175 0.000001423 -0.000000108 7 7 0.000000706 0.000000953 0.000000087 8 7 0.000000250 0.000001351 0.000000087 9 7 0.000000119 -0.000000159 0.000000267 10 7 -0.000000819 -0.000001035 0.000000141 11 6 0.000000592 0.000001183 0.000000152 12 6 -0.000000346 0.000001517 -0.000000073 13 6 0.000000171 0.000001322 -0.000000027 14 6 0.000000183 0.000000913 0.000000077 15 6 -0.000000441 -0.000000011 -0.000000306 16 6 -0.000000018 -0.000000504 0.000000094 17 6 -0.000000125 -0.000001196 0.000000117 18 6 -0.000001296 -0.000001241 -0.000000180 19 6 -0.000001263 0.000000126 -0.000000163 20 6 -0.000000894 -0.000000198 0.000000188 21 6 0.000000106 0.000000441 0.000000154 22 6 0.000000510 0.000000003 0.000000134 23 6 0.000001205 -0.000000295 -0.000000027 24 6 0.000000539 -0.000000223 0.000000097 25 6 0.000000165 -0.000000435 -0.000000007 26 6 0.000000809 -0.000000680 -0.000000177 27 6 0.000000273 -0.000000475 0.000000201 28 6 -0.000000362 -0.000000806 0.000000165 29 6 -0.000000796 -0.000000709 0.000000280 30 6 -0.000000646 -0.000000734 -0.000000165 31 6 -0.000000580 -0.000001206 -0.000000456 32 1 0.000000954 0.000000864 0.000000007 33 1 -0.000000720 0.000001915 -0.000000027 34 1 0.000000548 -0.000000791 0.000000050 35 1 -0.000001543 -0.000001382 -0.000000095 36 1 -0.000000369 0.000000805 -0.000000021 37 1 0.000001381 -0.000000799 0.000000110 38 1 0.000001141 -0.000000888 0.000000006 39 1 0.000000663 -0.000001084 0.000000051 40 1 -0.000001286 -0.000000549 -0.000000047 41 1 -0.000000768 -0.000000240 -0.000000095 42 1 -0.000000359 0.000001583 -0.000000047 43 1 0.000000676 0.000001639 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000145 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 147 223 DE= 0.00D+00 DEPred=-2.49D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00349 0.00451 0.00672 0.01083 0.01355 Eigenvalues --- 0.01389 0.01580 0.01644 0.01816 0.01846 Eigenvalues --- 0.01908 0.01963 0.02062 0.02094 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02435 Eigenvalues --- 0.02502 0.02536 0.02643 0.02691 0.03188 Eigenvalues --- 0.03670 0.04481 0.05088 0.05539 0.05733 Eigenvalues --- 0.05907 0.06284 0.06791 0.07013 0.07477 Eigenvalues --- 0.08244 0.08875 0.09334 0.10650 0.12377 Eigenvalues --- 0.13225 0.15397 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16024 0.16059 0.16099 0.16261 Eigenvalues --- 0.16868 0.17631 0.19529 0.21194 0.21500 Eigenvalues --- 0.22018 0.22627 0.22922 0.23699 0.23901 Eigenvalues --- 0.24085 0.24748 0.24852 0.24995 0.25038 Eigenvalues --- 0.25776 0.25975 0.26018 0.27264 0.28051 Eigenvalues --- 0.29706 0.30239 0.31100 0.32201 0.33191 Eigenvalues --- 0.33481 0.33898 0.34440 0.34981 0.35039 Eigenvalues --- 0.35216 0.35341 0.35399 0.35424 0.35460 Eigenvalues --- 0.35536 0.35623 0.35673 0.35912 0.36053 Eigenvalues --- 0.36106 0.36673 0.38070 0.41220 0.42565 Eigenvalues --- 0.42743 0.44284 0.44872 0.45905 0.46638 Eigenvalues --- 0.47564 0.47783 0.48428 0.49899 0.50528 Eigenvalues --- 0.51942 0.52375 0.52870 0.53436 0.54614 Eigenvalues --- 0.55944 0.56751 0.58367 0.60037 0.61647 Eigenvalues --- 0.64340 0.69126 1.28579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.79852046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.48671608D-03 Quartic linear search produced a step of -0.41529. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 -0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78115 -0.00000 -0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 -0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 -0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.680297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678191 5.265776 7.283570 2 9 0 -1.111018 8.030010 3.892790 3 9 0 3.897585 9.709774 3.962298 4 8 0 3.114815 5.645537 4.846759 5 1 0 3.305226 5.419893 3.914581 6 7 0 5.271693 7.433078 0.934574 7 7 0 4.407530 6.016284 2.458073 8 7 0 4.979575 7.079152 3.073174 9 7 0 2.051274 7.512394 8.467065 10 7 0 -0.486777 9.388462 15.400581 11 6 0 4.606374 6.279125 1.178536 12 6 0 5.483535 7.910203 2.148490 13 6 0 4.950064 7.183757 4.521711 14 6 0 3.545544 6.938748 5.042106 15 6 0 2.435117 8.036281 4.933712 16 6 0 1.072688 7.564836 4.587333 17 6 0 0.123244 8.443644 4.216103 18 6 0 0.363702 9.863866 4.398356 19 6 0 1.651384 10.255472 4.347547 20 6 0 2.672409 9.404203 4.442845 21 6 0 3.087079 7.561460 6.294308 22 6 0 2.307758 6.889517 7.353867 23 6 0 1.028148 5.482495 8.855842 24 6 0 1.325791 6.727926 9.335109 25 6 0 0.937903 7.282066 10.646773 26 6 0 0.400845 6.469996 11.652979 27 6 0 0.030696 7.006958 12.875388 28 6 0 0.199838 8.375819 13.111736 29 6 0 0.742303 9.196082 12.116963 30 6 0 1.107096 8.648734 10.896916 31 6 0 -0.179927 8.936379 14.377793 32 1 0 4.258749 5.613525 0.402106 33 1 0 5.981526 8.834238 2.400714 34 1 0 0.846882 6.508623 4.651962 35 1 0 -0.458165 10.489150 4.741369 36 1 0 3.722798 8.338670 6.706018 37 1 0 0.461514 4.693805 9.328500 38 1 0 0.278785 5.404578 11.491281 39 1 0 -0.383063 6.371475 13.650045 40 1 0 0.873976 10.256037 12.302686 41 1 0 1.528083 9.277142 10.121272 42 1 0 5.324956 8.165705 4.797654 43 1 0 5.599274 6.415121 4.949514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188262 0.000000 3 F 5.975422 5.283232 0.000000 4 O 2.854146 4.945042 4.232378 0.000000 5 H 3.744474 5.129951 4.330848 0.977819 0.000000 6 N 7.610532 7.060196 4.029719 4.811717 4.098822 7 N 5.594459 6.047138 4.020523 2.741239 1.921502 8 N 5.649327 6.218619 2.980171 2.945876 2.502908 9 N 2.566544 5.584981 5.341373 4.209856 5.164889 10 N 9.357858 11.604496 12.253987 11.762827 12.730163 11 C 6.846354 6.566684 4.474490 4.010242 3.149159 12 C 6.916840 6.822394 3.007256 4.245020 3.750433 13 C 4.691659 6.152105 2.793102 2.416591 2.487029 14 C 3.363034 4.918877 2.994746 1.376983 1.906826 15 C 3.710858 3.695758 2.425497 2.487008 2.939593 16 C 3.594719 2.338236 3.601593 2.814480 3.168218 17 C 4.682527 1.341278 3.989130 4.144470 4.399886 18 C 5.585228 2.406954 3.564017 5.056084 5.351215 19 C 5.789475 3.576360 2.343421 4.862340 5.128887 20 C 5.117105 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859100 3.272681 2.401443 3.208894 22 C 1.742937 4.996780 4.688725 2.912802 3.870843 23 C 1.715099 5.974759 7.074626 4.522555 5.441054 24 C 2.543793 6.103467 6.661279 4.951511 5.917030 25 C 3.990563 7.097450 7.702966 6.407600 7.375251 26 C 4.708875 8.058531 9.048200 7.373601 8.331924 27 C 6.083945 9.112476 10.084702 8.707706 9.671473 28 C 6.769448 9.318095 9.958162 9.179399 10.147345 29 C 6.299594 8.510673 8.758895 8.431551 9.386547 30 C 4.982653 7.372966 7.549937 7.046596 8.000637 31 C 8.200850 10.565213 11.211903 10.607807 11.575439 32 H 7.357632 6.845339 5.439179 4.589613 3.644746 33 H 7.422594 7.292274 2.747348 4.936496 4.594794 34 H 3.026732 2.593132 4.475465 2.434417 2.787925 35 H 6.189543 2.682103 4.492988 6.019791 6.367422 36 H 3.735862 5.601366 3.072210 3.328581 4.060264 37 H 2.447283 6.568871 8.109418 5.294507 6.158281 38 H 4.436489 8.158524 9.397660 7.228471 8.158797 39 H 6.782577 9.923945 11.104982 9.500525 10.454103 40 H 7.123271 8.923102 8.888345 9.048144 9.982964 41 H 4.915908 6.878531 6.613220 6.597482 7.520614 42 H 5.280934 6.500688 2.262599 3.352369 3.521166 43 H 4.705709 6.982303 3.837327 2.602951 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625578 6.152780 0.000000 10 N 15.692319 14.241992 13.681333 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821262 15.423188 12 C 1.321408 2.200126 1.341515 7.201601 14.609852 13 C 3.610147 2.432271 1.452609 4.906812 12.360007 14 C 4.482831 2.875967 2.439847 3.780510 11.382386 15 C 4.939952 3.754942 3.294232 3.592545 10.950854 16 C 5.567015 4.248875 4.218096 4.001588 11.076275 17 C 6.188393 5.228562 5.172241 4.759749 11.240878 18 C 6.480346 5.909410 5.551308 4.993167 11.045283 19 C 5.720221 5.397885 4.773876 4.965362 11.291280 20 C 4.790572 4.292780 3.550334 4.489888 11.404064 21 C 5.789281 4.341412 3.766944 2.407524 9.951612 22 C 7.091382 5.398183 5.049644 1.301142 8.877148 23 C 9.195593 7.255109 7.183477 2.306171 7.770790 24 C 9.307867 7.569490 7.258466 1.376669 6.866863 25 C 10.636323 8.983058 8.586949 2.458409 5.391225 26 C 11.812574 10.040204 9.744172 3.736383 4.832167 27 C 13.047324 11.342776 10.980893 4.875604 3.509407 28 C 13.224816 11.694983 11.193747 5.074080 2.595322 29 C 12.193006 10.809217 10.209113 4.227288 3.511381 30 C 10.866000 9.435928 8.869646 2.843750 4.834318 31 C 14.584246 13.101582 12.564400 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574510 16.177899 33 H 2.148646 3.228254 2.129892 7.348114 14.530749 34 H 5.852567 4.211147 4.460630 4.124698 11.207361 35 H 7.527453 6.992493 6.631740 5.388801 10.715929 36 H 6.043901 4.889517 4.045173 2.564764 9.716893 37 H 10.054822 8.032606 8.076624 3.348709 7.733643 38 H 11.852764 9.950858 9.786018 4.090292 5.633830 39 H 13.956593 12.179335 11.879768 5.838748 3.489605 40 H 12.511714 11.286182 10.589260 4.860616 3.493034 41 H 10.090125 8.811870 8.149825 2.474766 5.651827 42 H 3.932298 3.306860 2.067297 4.960684 12.152919 43 H 4.154912 2.790449 2.084614 5.115220 12.454139 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615598 1.517734 0.000000 15 C 4.680096 4.131126 2.687285 1.565048 0.000000 16 C 5.075419 5.052009 3.896610 2.591104 1.482717 17 C 5.831844 5.769948 4.997890 3.828724 2.454723 18 C 6.420114 5.923797 5.313465 4.369765 2.813793 19 C 5.880980 5.002151 4.510771 3.882127 2.425414 20 C 4.915490 3.924096 3.181872 2.683271 1.472572 21 C 5.488512 4.801294 2.599129 1.471723 1.581686 22 C 6.617471 6.182500 3.884516 2.622742 2.681127 23 C 8.507605 8.410279 6.087726 4.796096 4.887176 24 C 8.803029 8.386424 6.042511 4.837522 4.723843 25 C 10.203484 9.658061 7.322806 6.191119 5.953953 26 C 11.288793 10.873971 8.488806 7.335701 7.193057 27 C 12.581053 12.067130 9.696151 8.585983 8.361278 28 C 12.892437 12.178958 9.888083 8.853127 8.484801 29 C 11.961975 11.113200 8.913055 7.937715 7.470599 30 C 10.597494 9.809872 7.586685 6.568780 6.139913 31 C 14.289508 13.516052 11.248593 10.248156 9.840696 32 H 1.080144 3.134436 4.462588 4.877958 5.452599 33 H 3.148550 1.079562 2.878652 4.062493 4.430557 34 H 5.123586 5.452554 4.160393 2.760434 2.221623 35 H 7.487833 6.976947 6.342146 5.359616 3.797979 36 H 5.964518 4.904573 2.758840 2.181697 2.211477 37 H 9.279817 9.333726 7.032223 5.737960 5.863567 38 H 11.218091 10.984321 8.576784 7.390348 7.387648 39 H 13.432853 13.002708 10.603232 9.479049 9.310649 40 H 12.389242 11.395554 9.305749 8.417701 7.852786 41 H 9.921518 9.004409 6.888200 5.944423 5.410474 42 H 4.144099 2.666176 1.086697 2.175198 2.895933 43 H 3.901874 3.177168 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725789 4.038872 3.620608 2.644913 22 C 3.104056 4.127102 4.621813 4.560531 3.864022 23 C 4.749557 5.578031 6.285466 6.595033 6.128452 24 C 4.827614 5.531187 5.927164 6.117628 5.736731 25 C 6.067532 6.585321 6.785140 7.002175 6.782381 26 C 7.181462 7.699316 8.009326 8.322441 8.108983 27 C 8.371907 8.778145 8.951698 9.268416 9.156047 28 C 8.607265 8.896221 8.841048 9.080259 9.073084 29 C 7.711384 7.960715 7.756686 7.893830 7.915851 30 C 6.402097 6.755981 6.652853 6.765507 6.684008 31 C 9.965103 10.178145 10.037178 10.281028 10.346877 32 H 5.610234 6.297504 7.014756 6.626653 5.763097 33 H 5.521719 6.145541 6.050674 4.955825 3.930066 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326669 36 H 3.480047 4.378068 4.351442 3.677944 2.713047 37 H 5.576291 6.349198 7.144608 7.560280 7.137614 38 H 7.277465 7.885958 8.378667 8.743463 8.450259 39 H 9.256137 9.672098 9.917067 10.284011 10.163950 40 H 8.173660 8.321129 7.930486 7.993035 8.107840 41 H 5.810668 6.126933 5.869566 5.857324 5.793976 42 H 4.299658 5.241494 5.259013 4.250276 2.948859 43 H 4.684336 5.885551 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448266 6.309158 5.212490 4.271561 2.795903 29 C 6.486391 5.518875 4.950490 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315481 7.332223 9.050945 9.467982 10.897947 33 H 5.015762 6.466239 8.799933 8.613842 9.790040 34 H 2.970564 3.095081 4.331098 4.712676 6.045185 35 H 4.853014 5.237637 6.648655 6.199335 6.863541 36 H 1.085218 2.126522 4.476675 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288655 4.841484 2.741013 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216834 7.364730 43 H 3.071431 4.103662 6.084767 6.131391 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243898 13.624967 12.745116 11.370419 33 H 11.060654 12.184832 12.180479 11.044722 9.796935 34 H 7.015318 8.278843 8.687512 7.934710 6.606605 35 H 8.041260 8.861541 8.658070 7.583702 6.612709 36 H 6.244978 7.312059 7.310667 6.236732 4.949915 37 H 2.926045 4.256371 5.285696 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609169 9.727367 9.769081 8.696819 7.431329 43 H 8.483108 9.704577 9.980988 9.093747 7.780763 31 32 33 34 35 31 C 0.000000 32 H 15.035392 0.000000 33 H 13.469386 4.163579 0.000000 34 H 10.076712 5.522980 6.069693 0.000000 35 H 9.764690 8.052963 7.048903 4.189956 0.000000 36 H 8.628131 6.888611 4.887032 3.979838 5.095573 37 H 6.626179 9.743992 9.777932 5.031112 7.448061 38 H 4.584320 11.783614 11.265977 6.951111 8.482764 39 H 2.673876 14.058051 13.157532 9.082790 9.814550 40 H 2.675495 13.214893 11.231992 8.519238 7.681305 41 H 4.599063 10.739685 8.923920 6.167827 5.861527 42 H 11.075953 5.193386 2.573586 4.777059 6.232660 43 H 11.342326 4.808168 3.534774 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549633 0.000000 38 H 6.585504 2.283903 0.000000 39 H 8.303461 4.712074 2.456256 0.000000 40 H 6.566184 6.320944 4.954723 4.299458 0.000000 41 H 4.166710 4.772111 4.293533 4.954555 2.478841 42 H 2.497735 7.499048 8.825662 10.684829 8.972525 43 H 3.210375 6.966708 8.492556 10.558859 9.547262 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908977027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2568025291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2666 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001123 -0.000000198 0.000000036 2 9 -0.000000139 -0.000001747 0.000000102 3 9 -0.000001187 0.000000793 -0.000000014 4 8 0.000000952 0.000000261 0.000000072 5 1 0.000001055 0.000000488 0.000000025 6 7 0.000000023 0.000001412 -0.000000079 7 7 0.000000774 0.000001107 0.000000065 8 7 0.000000152 0.000001238 -0.000000046 9 7 0.000000151 0.000000043 0.000000069 10 7 -0.000000894 -0.000001104 -0.000000078 11 6 0.000000628 0.000001114 0.000000035 12 6 -0.000000189 0.000001557 0.000000029 13 6 0.000000232 0.000001335 -0.000000006 14 6 0.000000522 0.000000798 0.000000076 15 6 -0.000000179 0.000000030 0.000000012 16 6 -0.000000017 -0.000000678 0.000000024 17 6 -0.000000719 -0.000001047 -0.000000192 18 6 -0.000001073 -0.000000948 0.000000029 19 6 -0.000001344 -0.000000541 -0.000000054 20 6 -0.000001003 0.000000404 -0.000000272 21 6 -0.000000056 0.000000472 0.000000018 22 6 0.000000491 -0.000000026 0.000000004 23 6 0.000001129 -0.000000568 0.000000087 24 6 0.000000448 -0.000000445 -0.000000012 25 6 0.000000199 -0.000000507 0.000000016 26 6 0.000000644 -0.000000821 0.000000138 27 6 0.000000329 -0.000000988 -0.000000004 28 6 -0.000000377 -0.000000824 -0.000000029 29 6 -0.000000759 -0.000000546 -0.000000088 30 6 -0.000000532 -0.000000336 -0.000000028 31 6 -0.000000606 -0.000000951 0.000000116 32 1 0.000000955 0.000000884 0.000000045 33 1 -0.000000666 0.000001840 -0.000000079 34 1 0.000000521 -0.000000830 0.000000069 35 1 -0.000001525 -0.000001408 -0.000000036 36 1 -0.000000521 0.000000929 -0.000000089 37 1 0.000001520 -0.000000774 0.000000077 38 1 0.000001177 -0.000000813 0.000000082 39 1 0.000000680 -0.000001103 0.000000056 40 1 -0.000001343 -0.000000494 -0.000000075 41 1 -0.000000834 -0.000000237 -0.000000045 42 1 -0.000000299 0.000001534 -0.000000011 43 1 0.000000559 0.000001697 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000054 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 147 224 DE= -1.96D-11 DEPred=-3.68D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00307 0.00352 0.00669 0.01078 0.01357 Eigenvalues --- 0.01394 0.01578 0.01630 0.01807 0.01839 Eigenvalues --- 0.01908 0.01961 0.02058 0.02090 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02227 0.02254 0.02318 0.02385 0.02436 Eigenvalues --- 0.02491 0.02537 0.02641 0.02686 0.03149 Eigenvalues --- 0.03655 0.04385 0.05067 0.05548 0.05725 Eigenvalues --- 0.05906 0.06281 0.06785 0.07013 0.07477 Eigenvalues --- 0.08243 0.08877 0.09338 0.10644 0.12415 Eigenvalues --- 0.13226 0.15409 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16104 0.16265 Eigenvalues --- 0.16862 0.17636 0.19530 0.21197 0.21481 Eigenvalues --- 0.22018 0.22625 0.22921 0.23702 0.23901 Eigenvalues --- 0.24079 0.24755 0.24852 0.24994 0.25039 Eigenvalues --- 0.25761 0.25986 0.26036 0.27263 0.28039 Eigenvalues --- 0.29724 0.30248 0.31100 0.32304 0.33194 Eigenvalues --- 0.33460 0.33897 0.34442 0.34982 0.35041 Eigenvalues --- 0.35217 0.35342 0.35399 0.35423 0.35461 Eigenvalues --- 0.35530 0.35624 0.35674 0.35930 0.36053 Eigenvalues --- 0.36104 0.36676 0.38150 0.41303 0.42566 Eigenvalues --- 0.42776 0.44354 0.44900 0.45907 0.46637 Eigenvalues --- 0.47546 0.47766 0.48427 0.49896 0.50518 Eigenvalues --- 0.51983 0.52396 0.52875 0.53485 0.54622 Eigenvalues --- 0.56083 0.56849 0.58368 0.60465 0.61789 Eigenvalues --- 0.64373 0.69162 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.75395515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06999470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 -0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.848627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678199 5.265775 7.283570 2 9 0 -1.111022 8.030017 3.892812 3 9 0 3.897584 9.709769 3.962287 4 8 0 3.114818 5.645535 4.846761 5 1 0 3.305221 5.419893 3.914580 6 7 0 5.271694 7.433076 0.934570 7 7 0 4.407520 6.016288 2.458068 8 7 0 4.979573 7.079151 3.073170 9 7 0 2.051282 7.512393 8.467067 10 7 0 -0.486799 9.388466 15.400570 11 6 0 4.606366 6.279129 1.178532 12 6 0 5.483540 7.910199 2.148487 13 6 0 4.950066 7.183755 4.521707 14 6 0 3.545546 6.938747 5.042105 15 6 0 2.435119 8.036279 4.933712 16 6 0 1.072688 7.564837 4.587339 17 6 0 0.123242 8.443647 4.216118 18 6 0 0.363705 9.863869 4.398373 19 6 0 1.651387 10.255471 4.347555 20 6 0 2.672412 9.404200 4.442843 21 6 0 3.087084 7.561460 6.294307 22 6 0 2.307765 6.889516 7.353868 23 6 0 1.028156 5.482493 8.855843 24 6 0 1.325799 6.727924 9.335110 25 6 0 0.937907 7.282066 10.646773 26 6 0 0.400850 6.469995 11.652980 27 6 0 0.030695 7.006958 12.875386 28 6 0 0.199830 8.375820 13.111731 29 6 0 0.742294 9.196084 12.116957 30 6 0 1.107093 8.648735 10.896913 31 6 0 -0.179942 8.936382 14.377785 32 1 0 4.258736 5.613531 0.402101 33 1 0 5.981539 8.834230 2.400711 34 1 0 0.846880 6.508624 4.651967 35 1 0 -0.458158 10.489153 4.741396 36 1 0 3.722801 8.338673 6.706015 37 1 0 0.461522 4.693803 9.328500 38 1 0 0.278796 5.404576 11.491284 39 1 0 -0.383063 6.371475 13.650043 40 1 0 0.873961 10.256040 12.302678 41 1 0 1.528079 9.277143 10.121269 42 1 0 5.324960 8.165702 4.797650 43 1 0 5.599275 6.415117 4.949508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188258 0.000000 3 F 5.975423 5.283232 0.000000 4 O 2.854142 4.945048 4.232378 0.000000 5 H 3.744469 5.129954 4.330844 0.977819 0.000000 6 N 7.610532 7.060213 4.029712 4.811721 4.098827 7 N 5.594456 6.047140 4.020512 2.741239 1.921504 8 N 5.649325 6.218626 2.980165 2.945877 2.502911 9 N 2.566544 5.584972 5.341380 4.209855 5.164886 10 N 9.357857 11.604462 12.253995 11.762826 12.730160 11 C 6.846352 6.566693 4.474479 4.010245 3.149163 12 C 6.916840 6.822410 3.007255 4.245024 3.750437 13 C 4.691657 6.152110 2.793102 2.416591 2.487031 14 C 3.363032 4.918880 2.994746 1.376983 1.906826 15 C 3.710856 3.695759 2.425498 2.487008 2.939589 16 C 3.594717 2.338237 3.601592 2.814483 3.168216 17 C 4.682523 1.341278 3.989129 4.144474 4.399887 18 C 5.585223 2.406954 3.564017 5.056087 5.351214 19 C 5.789470 3.576359 2.343421 4.862339 5.128884 20 C 5.117104 4.062670 1.351057 3.806105 4.068687 21 C 2.869454 4.859096 3.272684 2.401443 3.208893 22 C 1.742937 4.996774 4.688729 2.912800 3.870841 23 C 1.715099 5.974749 7.074629 4.522552 5.441049 24 C 2.543793 6.103454 6.661285 4.951508 5.917026 25 C 3.990563 7.097431 7.702973 6.407598 7.375248 26 C 4.708875 8.058512 9.048207 7.373599 8.331921 27 C 6.083945 9.112452 10.084709 8.707703 9.671470 28 C 6.769447 9.318067 9.958169 9.179397 10.147342 29 C 6.299594 8.510644 8.758903 8.431549 9.386544 30 C 4.982652 7.372942 7.549945 7.046595 8.000634 31 C 8.200849 10.565181 11.211911 10.607805 11.575436 32 H 7.357630 6.845346 5.439165 4.589616 3.644749 33 H 7.422595 7.292294 2.747355 4.936500 4.594799 34 H 3.026730 2.593132 4.475464 2.434421 2.787923 35 H 6.189535 2.682103 4.492988 6.019792 6.367421 36 H 3.735862 5.601359 3.072214 3.328582 4.060266 37 H 2.447283 6.568860 8.109420 5.294502 6.158276 38 H 4.436490 8.158511 9.397665 7.228469 8.158794 39 H 6.782577 9.923923 11.104989 9.500523 10.454099 40 H 7.123271 8.923070 8.888354 9.048143 9.982962 41 H 4.915908 6.878506 6.613228 6.597481 7.520612 42 H 5.280932 6.500693 2.262604 3.352369 3.521168 43 H 4.705707 6.982306 3.837329 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625575 6.152780 0.000000 10 N 15.692322 14.241991 13.681337 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821262 15.423187 12 C 1.321408 2.200126 1.341515 7.201603 14.609858 13 C 3.610147 2.432271 1.452609 4.906812 12.360013 14 C 4.482833 2.875965 2.439847 3.780510 11.382387 15 C 4.939954 3.754935 3.294231 3.592546 10.950852 16 C 5.567022 4.248871 4.218098 4.001585 11.076263 17 C 6.188405 5.228561 5.172246 4.759742 11.240855 18 C 6.480358 5.909408 5.551311 4.993158 11.045257 19 C 5.720227 5.397879 4.773876 4.965357 11.291266 20 C 4.790572 4.292771 3.550332 4.489890 11.404063 21 C 5.789282 4.341410 3.766944 2.407525 9.951614 22 C 7.091383 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255106 7.183475 2.306171 7.770790 24 C 9.307868 7.569488 7.258466 1.376669 6.866863 25 C 10.636325 8.983056 8.586950 2.458409 5.391224 26 C 11.812576 10.040202 9.744173 3.736383 4.832167 27 C 13.047326 11.342774 10.980894 4.875604 3.509407 28 C 13.224819 11.694981 11.193749 5.074080 2.595322 29 C 12.193008 10.809215 10.209115 4.227289 3.511381 30 C 10.866002 9.435926 8.869647 2.843751 4.834318 31 C 14.584248 13.101580 12.564403 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177896 33 H 2.148646 3.228254 2.129892 7.348118 14.530758 34 H 5.852574 4.211145 4.460633 4.124696 11.207349 35 H 7.527465 6.992491 6.631743 5.388786 10.715891 36 H 6.043903 4.889516 4.045175 2.564764 9.716897 37 H 10.054822 8.032603 8.076622 3.348709 7.733642 38 H 11.852765 9.950856 9.786018 4.090292 5.633830 39 H 13.956595 12.179333 11.879769 5.838748 3.489605 40 H 12.511717 11.286181 10.589263 4.860617 3.493034 41 H 10.090128 8.811868 8.149827 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152926 43 H 4.154910 2.790452 2.084614 5.115221 12.454148 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615600 1.517734 0.000000 15 C 4.680092 4.131131 2.687285 1.565048 0.000000 16 C 5.075420 5.052018 3.896613 2.591106 1.482718 17 C 5.831849 5.769961 4.997893 3.828726 2.454723 18 C 6.420117 5.923810 5.313467 4.369765 2.813793 19 C 5.880978 5.002159 4.510771 3.882125 2.425413 20 C 4.915484 3.924099 3.181872 2.683270 1.472572 21 C 5.488511 4.801296 2.599130 1.471724 1.581686 22 C 6.617470 6.182502 3.884516 2.622741 2.681127 23 C 8.507604 8.410280 6.087725 4.796095 4.887175 24 C 8.803028 8.386426 6.042511 4.837522 4.723843 25 C 10.203483 9.658064 7.322808 6.191119 5.953953 26 C 11.288793 10.873973 8.488808 7.335701 7.193056 27 C 12.581053 12.067134 9.696154 8.585984 8.361276 28 C 12.892437 12.178962 9.888087 8.853127 8.484799 29 C 11.961974 11.113204 8.913060 7.937716 7.470597 30 C 10.597493 9.809876 7.586689 6.568781 6.139912 31 C 14.289507 13.516057 11.248598 10.248157 9.840694 32 H 1.080144 3.134436 4.462588 4.877958 5.452594 33 H 3.148550 1.079562 2.878651 4.062497 4.430566 34 H 5.123588 5.452562 4.160396 2.760437 2.221624 35 H 7.487838 6.976959 6.342145 5.359614 3.797977 36 H 5.964519 4.904575 2.758843 2.181698 2.211476 37 H 9.279815 9.333727 7.032222 5.737958 5.863565 38 H 11.218090 10.984323 8.576784 7.390348 7.387648 39 H 13.432853 13.002711 10.603234 9.479049 9.310648 40 H 12.389241 11.395560 9.305755 8.417703 7.852784 41 H 9.921517 9.004413 6.888205 5.944424 5.410473 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725786 4.038867 3.620603 2.644913 22 C 3.104055 4.127098 4.621806 4.560527 3.864022 23 C 4.749554 5.578024 6.285458 6.595028 6.128452 24 C 4.827610 5.531178 5.927153 6.117622 5.736732 25 C 6.067526 6.585308 6.785125 7.002167 6.782382 26 C 7.181457 7.699304 8.009312 8.322434 8.108984 27 C 8.371899 8.778130 8.951680 9.268407 9.156048 28 C 8.607255 8.896202 8.841027 9.080247 9.073083 29 C 7.711374 7.960694 7.756662 7.893818 7.915851 30 C 6.402089 6.755964 6.652833 6.765497 6.684008 31 C 9.965092 10.178123 10.037153 10.281016 10.346876 32 H 5.610232 6.297506 7.014757 6.626649 5.763089 33 H 5.521732 6.145559 6.050692 4.955839 3.930076 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304368 2.190443 1.088166 2.158680 3.326668 36 H 3.480044 4.378062 4.351432 3.677935 2.713045 37 H 5.576286 6.349190 7.144599 7.560274 7.137613 38 H 7.277461 7.885949 8.378656 8.743458 8.450260 39 H 9.256130 9.672083 9.917050 10.284002 10.163950 40 H 8.173648 8.321106 7.930460 7.993021 8.107839 41 H 5.810659 6.126915 5.869544 5.857312 5.793976 42 H 4.299661 5.241497 5.259015 4.250277 2.948860 43 H 4.684337 5.885553 6.293555 5.540441 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031938 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399636 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315480 7.332222 9.050943 9.467980 10.897945 33 H 5.015766 6.466243 8.799936 8.613846 9.790045 34 H 2.970565 3.095081 4.331094 4.712673 6.045180 35 H 4.853005 5.237626 6.648642 6.199319 6.863519 36 H 1.085218 2.126522 4.476676 3.905415 4.939800 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288656 4.841484 2.741014 2.737983 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474338 3.737270 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490844 6.216835 7.364733 43 H 3.071432 4.103662 6.084765 6.131391 7.412070 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745113 11.370417 33 H 11.060659 12.184838 12.180487 11.044730 9.796942 34 H 7.015312 8.278835 8.687503 7.934700 6.606597 35 H 8.041238 8.861515 8.658038 7.583668 6.612680 36 H 6.244979 7.312061 7.310670 6.236735 4.949918 37 H 2.926046 4.256371 5.285695 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609171 9.727371 9.769087 8.696825 7.431334 43 H 8.483111 9.704581 9.980995 9.093755 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469395 4.163579 0.000000 34 H 10.076701 5.522980 6.069705 0.000000 35 H 9.764655 8.052966 7.048920 4.189956 0.000000 36 H 8.628135 6.888610 4.887036 3.979838 5.095558 37 H 6.626178 9.743989 9.777934 5.031107 7.448048 38 H 4.584319 11.783613 11.265980 6.951107 8.482748 39 H 2.673876 14.058049 13.157538 9.082783 9.814525 40 H 2.675496 13.214890 11.232001 8.519227 7.681267 41 H 4.599063 10.739682 8.923929 6.167819 5.861496 42 H 11.075959 5.193386 2.573586 4.777062 6.232659 43 H 11.342334 4.808170 3.534770 4.762618 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585505 2.283905 0.000000 39 H 8.303464 4.712074 2.456256 0.000000 40 H 6.566187 6.320943 4.954723 4.299459 0.000000 41 H 4.166712 4.772110 4.293533 4.954555 2.478841 42 H 2.497737 7.499047 8.825662 10.684832 8.972533 43 H 3.210380 6.966707 8.492557 10.558863 9.547271 41 42 43 41 H 0.000000 42 H 6.632686 0.000000 43 H 7.177252 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2912640811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2571688962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1948 1838. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000000275 0.000000050 2 9 -0.000000351 -0.000001843 -0.000000050 3 9 -0.000001109 0.000000822 -0.000000086 4 8 0.000001008 0.000000584 -0.000000064 5 1 0.000001104 0.000000446 0.000000115 6 7 0.000000048 0.000001467 -0.000000101 7 7 0.000000842 0.000000950 0.000000015 8 7 0.000000286 0.000001384 0.000000042 9 7 -0.000000026 -0.000000100 0.000000003 10 7 -0.000000784 -0.000001126 -0.000000067 11 6 0.000000590 0.000001062 0.000000115 12 6 -0.000000284 0.000001527 -0.000000028 13 6 0.000000090 0.000001404 -0.000000077 14 6 0.000000243 0.000000633 0.000000088 15 6 -0.000000309 0.000000057 -0.000000199 16 6 -0.000000064 -0.000000540 0.000000015 17 6 -0.000000251 -0.000001166 0.000000122 18 6 -0.000001245 -0.000001179 -0.000000126 19 6 -0.000001457 0.000000033 -0.000000172 20 6 -0.000000857 -0.000000078 0.000000192 21 6 0.000000027 0.000000436 0.000000016 22 6 0.000000440 0.000000112 0.000000114 23 6 0.000001156 -0.000000391 0.000000020 24 6 0.000000497 -0.000000255 0.000000096 25 6 0.000000159 -0.000000468 0.000000021 26 6 0.000000752 -0.000000678 -0.000000146 27 6 0.000000315 -0.000000837 0.000000075 28 6 -0.000000294 -0.000000917 -0.000000100 29 6 -0.000000737 -0.000000552 -0.000000007 30 6 -0.000000594 -0.000000683 -0.000000150 31 6 -0.000000767 -0.000000885 0.000000223 32 1 0.000000960 0.000000867 -0.000000004 33 1 -0.000000704 0.000001882 -0.000000046 34 1 0.000000539 -0.000000753 0.000000032 35 1 -0.000001504 -0.000001411 -0.000000093 36 1 -0.000000353 0.000000808 -0.000000017 37 1 0.000001460 -0.000000856 0.000000155 38 1 0.000001157 -0.000000893 0.000000050 39 1 0.000000651 -0.000001111 0.000000107 40 1 -0.000001303 -0.000000475 -0.000000026 41 1 -0.000000789 -0.000000223 -0.000000067 42 1 -0.000000320 0.000001585 -0.000000026 43 1 0.000000641 0.000001635 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 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 0.000000252 RMS 0.000000068 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 147 225 DE= 2.73D-11 DEPred=-6.85D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00326 0.00387 0.00676 0.01078 0.01356 Eigenvalues --- 0.01393 0.01579 0.01640 0.01814 0.01843 Eigenvalues --- 0.01908 0.01964 0.02060 0.02093 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02441 Eigenvalues --- 0.02500 0.02537 0.02643 0.02694 0.03200 Eigenvalues --- 0.03667 0.04456 0.05077 0.05542 0.05730 Eigenvalues --- 0.05908 0.06286 0.06787 0.07013 0.07473 Eigenvalues --- 0.08242 0.08877 0.09337 0.10652 0.12418 Eigenvalues --- 0.13244 0.15406 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16103 0.16265 Eigenvalues --- 0.16871 0.17635 0.19530 0.21200 0.21492 Eigenvalues --- 0.22018 0.22626 0.22922 0.23702 0.23901 Eigenvalues --- 0.24088 0.24752 0.24854 0.24995 0.25038 Eigenvalues --- 0.25770 0.25985 0.26033 0.27264 0.28047 Eigenvalues --- 0.29713 0.30246 0.31099 0.32292 0.33193 Eigenvalues --- 0.33474 0.33899 0.34444 0.34981 0.35040 Eigenvalues --- 0.35218 0.35342 0.35399 0.35423 0.35461 Eigenvalues --- 0.35539 0.35623 0.35674 0.35921 0.36053 Eigenvalues --- 0.36106 0.36674 0.38116 0.41294 0.42566 Eigenvalues --- 0.42772 0.44402 0.44921 0.45908 0.46639 Eigenvalues --- 0.47537 0.47791 0.48428 0.49913 0.50528 Eigenvalues --- 0.51973 0.52419 0.52880 0.53503 0.54625 Eigenvalues --- 0.56094 0.56821 0.58374 0.60385 0.61775 Eigenvalues --- 0.64359 0.69157 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.60114260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.25830694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 -0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03214 A27 2.16542 -0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00000 0.00000 2.07632 A30 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02417 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14602 A41 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00000 0.00000 2.13671 A47 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94201 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 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1.24680 D78 -1.90954 -0.00000 0.00000 -0.00001 -0.00001 -1.90956 D79 -2.69605 -0.00000 0.00000 -0.00002 -0.00002 -2.69607 D80 0.43077 -0.00000 0.00000 -0.00001 -0.00001 0.43076 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 D83 -3.12018 -0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01051 0.00000 0.00000 0.00000 0.00000 0.01051 D85 -2.95242 -0.00000 0.00000 0.00001 0.00001 -2.95241 D86 0.18989 -0.00000 0.00000 0.00001 0.00001 0.18990 D87 0.20053 -0.00000 0.00000 0.00001 0.00001 0.20054 D88 -2.94034 -0.00000 0.00000 0.00000 0.00000 -2.94034 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02278 -0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-1.607883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678164 5.265787 7.283562 2 9 0 -1.111011 8.029998 3.892752 3 9 0 3.897589 9.709776 3.962312 4 8 0 3.114816 5.645537 4.846765 5 1 0 3.305230 5.419891 3.914587 6 7 0 5.271692 7.433084 0.934582 7 7 0 4.407536 6.016285 2.458079 8 7 0 4.979576 7.079154 3.073182 9 7 0 2.051274 7.512395 8.467069 10 7 0 -0.486753 9.388454 15.400597 11 6 0 4.606378 6.279128 1.178543 12 6 0 5.483532 7.910209 2.148499 13 6 0 4.950064 7.183757 4.521719 14 6 0 3.545542 6.938749 5.042110 15 6 0 2.435113 8.036280 4.933707 16 6 0 1.072689 7.564831 4.587318 17 6 0 0.123247 8.443636 4.216076 18 6 0 0.363701 9.863859 4.398325 19 6 0 1.651382 10.255469 4.347529 20 6 0 2.672407 9.404201 4.442841 21 6 0 3.087070 7.561463 6.294308 22 6 0 2.307748 6.889521 7.353867 23 6 0 1.028126 5.482505 8.855837 24 6 0 1.325784 6.727930 9.335110 25 6 0 0.937903 7.282068 10.646777 26 6 0 0.400849 6.469995 11.652984 27 6 0 0.030705 7.006955 12.875395 28 6 0 0.199850 8.375815 13.111746 29 6 0 0.742313 9.196080 12.116973 30 6 0 1.107099 8.648735 10.896922 31 6 0 -0.179908 8.936373 14.377806 32 1 0 4.258756 5.613527 0.402112 33 1 0 5.981520 8.834246 2.400723 34 1 0 0.846884 6.508618 4.651949 35 1 0 -0.458172 10.489142 4.741328 36 1 0 3.722784 8.338678 6.706018 37 1 0 0.461484 4.693819 9.328492 38 1 0 0.278789 5.404578 11.491283 39 1 0 -0.383051 6.371471 13.650053 40 1 0 0.873988 10.256034 12.302698 41 1 0 1.528084 9.277144 10.121279 42 1 0 5.324957 8.165704 4.797664 43 1 0 5.599272 6.415119 4.949521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188251 0.000000 3 F 5.975415 5.283235 0.000000 4 O 2.854147 4.945039 4.232379 0.000000 5 H 3.744473 5.129943 4.330853 0.977818 0.000000 6 N 7.610530 7.060169 4.029719 4.811717 4.098824 7 N 5.594461 6.047122 4.020528 2.741240 1.921505 8 N 5.649329 6.218605 2.980172 2.945876 2.502909 9 N 2.566544 5.585009 5.341367 4.209855 5.164888 10 N 9.357858 11.604550 12.253981 11.762827 12.730163 11 C 6.846353 6.566659 4.474494 4.010243 3.149161 12 C 6.916839 6.822373 3.007254 4.245020 3.750434 13 C 4.691664 6.152102 2.793101 2.416591 2.487029 14 C 3.363035 4.918876 2.994744 1.376983 1.906827 15 C 3.710852 3.695758 2.425496 2.487008 2.939592 16 C 3.594709 2.338236 3.601595 2.814478 3.168213 17 C 4.682517 1.341278 3.989132 4.144468 4.399880 18 C 5.585219 2.406953 3.564017 5.056083 5.351210 19 C 5.789468 3.576361 2.343421 4.862340 5.128886 20 C 5.117097 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859103 3.272674 2.401442 3.208894 22 C 1.742937 4.996791 4.688718 2.912801 3.870843 23 C 1.715099 5.974767 7.074618 4.522556 5.441054 24 C 2.543793 6.103492 6.661272 4.951510 5.917030 25 C 3.990563 7.097486 7.702960 6.407599 7.375251 26 C 4.708874 8.058568 9.048193 7.373599 8.331922 27 C 6.083945 9.112519 10.084695 8.707703 9.671471 28 C 6.769447 9.318144 9.958156 9.179398 10.147345 29 C 6.299594 8.510720 8.758889 8.431551 9.386548 30 C 4.982652 7.373008 7.549931 7.046597 8.000638 31 C 8.200850 10.565265 11.211898 10.607806 11.575439 32 H 7.357631 6.845312 5.439184 4.589615 3.644748 33 H 7.422593 7.292253 2.747340 4.936494 4.594794 34 H 3.026722 2.593131 4.475468 2.434416 2.787919 35 H 6.189534 2.682102 4.492987 6.019790 6.367417 36 H 3.735865 5.601367 3.072196 3.328581 4.060265 37 H 2.447283 6.568874 8.109410 5.294508 6.158281 38 H 4.436489 8.158557 9.397652 7.228467 8.158793 39 H 6.782577 9.923989 11.104976 9.500522 10.454100 40 H 7.123271 8.923152 8.888340 9.048145 9.982966 41 H 4.915907 6.878571 6.613214 6.597483 7.520616 42 H 5.280938 6.500689 2.262598 3.352369 3.521166 43 H 4.705720 6.982299 3.837326 2.602948 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625577 6.152778 0.000000 10 N 15.692315 14.241992 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423187 12 C 1.321408 2.200126 1.341515 7.201596 14.609846 13 C 3.610147 2.432270 1.452609 4.906809 12.360002 14 C 4.482829 2.875968 2.439846 3.780509 11.382386 15 C 4.939942 3.754938 3.294228 3.592553 10.950866 16 C 5.566999 4.248866 4.218087 4.001605 11.076301 17 C 6.188369 5.228548 5.172229 4.759773 11.240920 18 C 6.480322 5.909398 5.551297 4.993191 11.045327 19 C 5.720202 5.397878 4.773868 4.965378 11.291308 20 C 4.790561 4.292777 3.550330 4.489894 11.404076 21 C 5.789277 4.341412 3.766943 2.407524 9.951613 22 C 7.091378 5.398183 5.049643 1.301142 8.877149 23 C 9.195591 7.255111 7.183477 2.306171 7.770790 24 C 9.307863 7.569490 7.258464 1.376669 6.866863 25 C 10.636319 8.983058 8.586946 2.458409 5.391225 26 C 11.812569 10.040202 9.744168 3.736382 4.832168 27 C 13.047320 11.342775 10.980889 4.875603 3.509408 28 C 13.224812 11.694983 11.193743 5.074080 2.595323 29 C 12.193002 10.809217 10.209110 4.227289 3.511381 30 C 10.865996 9.435928 8.869644 2.843751 4.834318 31 C 14.584242 13.101582 12.564397 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574509 16.177901 33 H 2.148647 3.228254 2.129892 7.348107 14.530740 34 H 5.852553 4.211139 4.460623 4.124714 11.207385 35 H 7.527427 6.992481 6.631730 5.388830 10.715986 36 H 6.043897 4.889517 4.045173 2.564759 9.716889 37 H 10.054820 8.032609 8.076626 3.348709 7.733642 38 H 11.852758 9.950855 9.786013 4.090290 5.633831 39 H 13.956588 12.179333 11.879764 5.838747 3.489606 40 H 12.511711 11.286184 10.589258 4.860618 3.493034 41 H 10.090122 8.811871 8.149824 2.474768 5.651828 42 H 3.932299 3.306860 2.067297 4.960680 12.152912 43 H 4.154912 2.790445 2.084614 5.115218 12.454133 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060495 3.615595 1.517734 0.000000 15 C 4.680088 4.131118 2.687286 1.565049 0.000000 16 C 5.075405 5.051996 3.896609 2.591104 1.482717 17 C 5.831823 5.769929 4.997887 3.828724 2.454722 18 C 6.420094 5.923778 5.313464 4.369765 2.813793 19 C 5.880966 5.002135 4.510772 3.882129 2.425416 20 C 4.915482 3.924085 3.181873 2.683271 1.472571 21 C 5.488509 4.801290 2.599131 1.471723 1.581687 22 C 6.617469 6.182496 3.884517 2.622742 2.681129 23 C 8.507604 8.410277 6.087728 4.796096 4.887175 24 C 8.803028 8.386419 6.042509 4.837522 4.723848 25 C 10.203482 9.658056 7.322803 6.191118 5.953961 26 C 11.288791 10.873965 8.488801 7.335698 7.193063 27 C 12.581051 12.067124 9.696146 8.585982 8.361286 28 C 12.892436 12.178952 9.888079 8.853126 8.484811 29 C 11.961975 11.113194 8.913052 7.937715 7.470610 30 C 10.597494 9.809867 7.586683 6.568781 6.139923 31 C 14.289508 13.516047 11.248588 10.248156 9.840707 32 H 1.080144 3.134436 4.462588 4.877957 5.452591 33 H 3.148550 1.079562 2.878652 4.062490 4.430548 34 H 5.123574 5.452543 4.160392 2.760434 2.221623 35 H 7.487811 6.976927 6.342146 5.359617 3.797979 36 H 5.964517 4.904569 2.758844 2.181698 2.211476 37 H 9.279817 9.333725 7.032226 5.737960 5.863565 38 H 11.218087 10.984314 8.576778 7.390344 7.387652 39 H 13.432851 13.002702 10.603226 9.479046 9.310656 40 H 12.389242 11.395550 9.305746 8.417702 7.852799 41 H 9.921518 9.004405 6.888199 5.944425 5.410485 42 H 4.144099 2.666177 1.086697 2.175199 2.895937 43 H 3.901872 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640371 3.725792 4.038876 3.620610 2.644912 22 C 3.104063 4.127112 4.621821 4.560537 3.864022 23 C 4.749560 5.578036 6.285470 6.595034 6.128449 24 C 4.827627 5.531207 5.927183 6.117640 5.736734 25 C 6.067550 6.585350 6.785168 7.002193 6.782387 26 C 7.181480 7.699346 8.009354 8.322459 8.108989 27 C 8.371927 8.778179 8.951731 9.268438 9.156055 28 C 8.607288 8.896259 8.841087 9.080284 9.073094 29 C 7.711408 7.960753 7.756725 7.893856 7.915862 30 C 6.402119 6.756015 6.652889 6.765530 6.684017 31 C 9.965128 10.178186 10.037220 10.281056 10.346888 32 H 5.610219 6.297481 7.014734 6.626638 5.763090 33 H 5.521706 6.145522 6.050654 4.955807 3.930053 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480047 4.378070 4.351443 3.677943 2.713042 37 H 5.576290 6.349199 7.144608 7.560278 7.137609 38 H 7.277479 7.885982 8.378690 8.743477 8.450262 39 H 9.256157 9.672132 9.917100 10.284032 10.163957 40 H 8.173686 8.321169 7.930530 7.993063 8.107853 41 H 5.810690 6.126967 5.869601 5.857347 5.793986 42 H 4.299660 5.241496 5.259017 4.250282 2.948863 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031937 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624251 5.707286 4.231643 32 H 6.315479 7.332222 9.050944 9.467981 10.897947 33 H 5.015757 6.466234 8.799930 8.613835 9.790032 34 H 2.970566 3.095088 4.331101 4.712690 6.045203 35 H 4.853019 5.237648 6.648660 6.199359 6.863577 36 H 1.085218 2.126521 4.476676 3.905412 4.939795 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288653 4.841482 2.741014 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654666 3.404963 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031201 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216831 7.364725 43 H 3.071436 4.103665 6.084772 6.131390 7.412064 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243898 13.624968 12.745117 11.370420 33 H 11.060646 12.184824 12.180471 11.044714 9.796927 34 H 7.015336 8.278862 8.687534 7.934732 6.606626 35 H 8.041297 8.861585 8.658121 7.583753 6.612754 36 H 6.244974 7.312055 7.310663 6.236728 4.949911 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727360 9.769075 8.696814 7.431325 43 H 8.483103 9.704571 9.980983 9.093743 7.780761 31 32 33 34 35 31 C 0.000000 32 H 15.035394 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076736 5.522967 6.069682 0.000000 35 H 9.764745 8.052939 7.048882 4.189956 0.000000 36 H 8.628127 6.888609 4.887027 3.979839 5.095576 37 H 6.626177 9.743992 9.777929 5.031112 7.448061 38 H 4.584320 11.783612 11.265968 6.951125 8.482795 39 H 2.673876 14.058050 13.157524 9.082810 9.814594 40 H 2.675496 13.214895 11.231984 8.519262 7.681362 41 H 4.599064 10.739686 8.923913 6.167847 5.861572 42 H 11.075947 5.193387 2.573587 4.777060 6.232666 43 H 11.342320 4.808166 3.534778 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585500 2.283905 0.000000 39 H 8.303457 4.712074 2.456257 0.000000 40 H 6.566180 6.320941 4.954723 4.299458 0.000000 41 H 4.166705 4.772108 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825654 10.684822 8.972521 43 H 3.210385 6.966716 8.492549 10.558852 9.547259 41 42 43 41 H 0.000000 42 H 6.632678 0.000000 43 H 7.177245 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241868 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907662823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566711054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000019 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2419 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3332 1227. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001284 -0.000000240 0.000000173 2 9 -0.000000151 -0.000001703 0.000000127 3 9 -0.000001127 0.000000754 -0.000000152 4 8 0.000000943 0.000000315 0.000000216 5 1 0.000001075 0.000000563 -0.000000021 6 7 0.000000022 0.000001351 0.000000045 7 7 0.000000646 0.000001122 0.000000047 8 7 0.000000218 0.000001310 -0.000000071 9 7 0.000000077 0.000000115 0.000000003 10 7 -0.000000970 -0.000001067 -0.000000009 11 6 0.000000615 0.000001117 -0.000000095 12 6 -0.000000083 0.000001561 -0.000000016 13 6 0.000000229 0.000001336 0.000000017 14 6 0.000000466 0.000000688 -0.000000091 15 6 -0.000000116 -0.000000016 0.000000135 16 6 0.000000008 -0.000000725 -0.000000067 17 6 -0.000000761 -0.000001121 -0.000000126 18 6 -0.000001023 -0.000000741 0.000000058 19 6 -0.000001427 -0.000000778 0.000000030 20 6 -0.000001058 0.000000603 -0.000000307 21 6 -0.000000059 0.000000476 -0.000000031 22 6 0.000000285 0.000000044 -0.000000083 23 6 0.000001084 -0.000000629 0.000000102 24 6 0.000000418 -0.000000505 -0.000000030 25 6 0.000000249 -0.000000554 0.000000038 26 6 0.000000477 -0.000000822 0.000000255 27 6 0.000000399 -0.000000852 0.000000018 28 6 -0.000000423 -0.000000733 0.000000088 29 6 -0.000000898 -0.000000658 0.000000051 30 6 -0.000000411 -0.000000201 0.000000127 31 6 -0.000000426 -0.000001149 -0.000000383 32 1 0.000000941 0.000000901 0.000000066 33 1 -0.000000635 0.000001774 -0.000000097 34 1 0.000000530 -0.000000789 0.000000048 35 1 -0.000001523 -0.000001443 0.000000006 36 1 -0.000000383 0.000000811 -0.000000043 37 1 0.000001582 -0.000000766 0.000000064 38 1 0.000001178 -0.000000798 0.000000109 39 1 0.000000705 -0.000001100 -0.000000007 40 1 -0.000001349 -0.000000536 -0.000000122 41 1 -0.000000861 -0.000000226 -0.000000042 42 1 -0.000000296 0.000001558 -0.000000053 43 1 0.000000549 0.000001752 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000719 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 0.000000119 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= -7.73D-12 DEPred=-1.61D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00326 0.00387 0.00676 0.01078 0.01356 Eigenvalues --- 0.01393 0.01579 0.01640 0.01814 0.01843 Eigenvalues --- 0.01908 0.01964 0.02060 0.02093 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02441 Eigenvalues --- 0.02500 0.02537 0.02643 0.02694 0.03200 Eigenvalues --- 0.03667 0.04456 0.05077 0.05542 0.05730 Eigenvalues --- 0.05908 0.06286 0.06787 0.07013 0.07473 Eigenvalues --- 0.08242 0.08877 0.09337 0.10652 0.12418 Eigenvalues --- 0.13244 0.15406 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16103 0.16265 Eigenvalues --- 0.16871 0.17635 0.19530 0.21200 0.21492 Eigenvalues --- 0.22018 0.22626 0.22922 0.23702 0.23901 Eigenvalues --- 0.24088 0.24752 0.24854 0.24995 0.25038 Eigenvalues --- 0.25770 0.25985 0.26033 0.27264 0.28047 Eigenvalues --- 0.29713 0.30246 0.31099 0.32292 0.33193 Eigenvalues --- 0.33474 0.33899 0.34444 0.34981 0.35040 Eigenvalues --- 0.35218 0.35342 0.35399 0.35423 0.35461 Eigenvalues --- 0.35539 0.35623 0.35674 0.35921 0.36053 Eigenvalues --- 0.36106 0.36674 0.38116 0.41294 0.42566 Eigenvalues --- 0.42772 0.44402 0.44921 0.45908 0.46639 Eigenvalues --- 0.47537 0.47791 0.48428 0.49913 0.50528 Eigenvalues --- 0.51973 0.52419 0.52880 0.53503 0.54625 Eigenvalues --- 0.56094 0.56821 0.58374 0.60385 0.61775 Eigenvalues --- 0.64359 0.69157 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.86892360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.25830716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10796 A26 2.03214 -0.00000 0.00000 0.00001 0.00001 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00001 -0.00001 2.07631 A30 2.09346 0.00000 0.00000 0.00001 0.00001 2.09346 A31 2.10019 -0.00000 0.00000 -0.00000 -0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07637 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00001 -0.00001 2.02417 A38 2.06753 -0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00001 0.00001 2.14603 A41 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 0.00000 -0.00001 -0.00001 2.08716 A44 2.19229 -0.00000 0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13671 -0.00000 0.00000 -0.00001 -0.00001 2.13670 A47 1.93137 0.00000 0.00000 0.00000 0.00000 1.93138 A48 1.94201 0.00000 0.00000 0.00000 0.00000 1.94202 A49 1.99246 -0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A60 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 -0.00000 0.00000 0.00000 0.00000 2.10802 A62 2.10112 0.00000 0.00000 0.00000 0.00000 2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09524 A70 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13630 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 0.00000 0.00000 0.00000 3.12079 D5 -0.84501 -0.00000 0.00000 -0.00001 -0.00001 -0.84503 D6 1.69797 0.00000 0.00000 -0.00001 -0.00001 1.69796 D7 2.92142 -0.00000 0.00000 -0.00001 -0.00001 2.92142 D8 -0.00839 -0.00000 0.00000 0.00000 0.00000 -0.00838 D9 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D10 0.00776 0.00000 0.00000 -0.00000 -0.00000 0.00776 D11 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D12 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D13 3.12067 -0.00000 0.00000 0.00001 0.00001 3.12068 D14 0.00546 0.00000 0.00000 -0.00000 -0.00000 0.00546 D15 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13678 D16 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D17 3.13129 0.00000 0.00000 0.00000 0.00000 3.13129 D18 -3.12305 0.00000 0.00000 -0.00001 -0.00001 -3.12305 D19 0.01326 0.00000 0.00000 -0.00001 -0.00001 0.01326 D20 -0.84810 0.00000 0.00000 0.00002 0.00002 -0.84807 D21 -2.99713 0.00000 0.00000 0.00002 0.00002 -2.99711 D22 1.21205 0.00000 0.00000 0.00002 0.00002 1.21207 D23 2.26781 0.00000 0.00000 0.00003 0.00003 2.26784 D24 0.11878 0.00000 0.00000 0.00003 0.00003 0.11881 D25 -1.95523 0.00000 0.00000 0.00003 0.00003 -1.95520 D26 -0.00520 -0.00000 0.00000 -0.00000 -0.00000 -0.00520 D27 -3.13367 -0.00000 0.00000 0.00000 0.00000 -3.13367 D28 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00256 D29 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13415 D30 1.16564 0.00000 0.00000 -0.00000 -0.00000 1.16563 D31 -1.33691 0.00000 0.00000 -0.00001 -0.00001 -1.33692 D32 -2.64177 -0.00000 0.00000 -0.00001 -0.00001 -2.64178 D33 -3.01049 0.00000 0.00000 -0.00000 -0.00000 -3.01049 D34 0.77015 0.00000 0.00000 -0.00001 -0.00001 0.77014 D35 -0.53471 0.00000 0.00000 -0.00001 -0.00001 -0.53472 D36 -0.91101 0.00000 0.00000 -0.00001 -0.00001 -0.91101 D37 2.86963 0.00000 0.00000 -0.00001 -0.00001 2.86962 D38 1.56477 -0.00000 0.00000 -0.00001 -0.00001 1.56476 D39 -0.03781 0.00000 0.00000 0.00001 0.00001 -0.03780 D40 -2.58597 0.00000 0.00000 0.00001 0.00001 -2.58596 D41 2.45197 0.00000 0.00000 0.00002 0.00002 2.45199 D42 -0.09618 0.00000 0.00000 0.00001 0.00001 -0.09617 D43 0.07608 0.00000 0.00000 -0.00001 -0.00001 0.07607 D44 2.66663 0.00000 0.00000 -0.00001 -0.00001 2.66663 D45 -2.38879 0.00000 0.00000 -0.00001 -0.00001 -2.38879 D46 0.20177 0.00000 0.00000 -0.00000 -0.00000 0.20177 D47 -2.91248 -0.00000 0.00000 -0.00002 -0.00002 -2.91251 D48 0.24615 -0.00000 0.00000 -0.00001 -0.00001 0.24613 D49 -0.29181 -0.00000 0.00000 -0.00002 -0.00002 -0.29183 D50 2.86682 0.00000 0.00000 -0.00001 -0.00001 2.86681 D51 2.25873 -0.00000 0.00000 -0.00003 -0.00003 2.25871 D52 -0.86582 -0.00000 0.00000 -0.00002 -0.00002 -0.86584 D53 0.08922 0.00000 0.00000 0.00003 0.00003 0.08925 D54 3.10436 0.00000 0.00000 0.00002 0.00002 3.10438 D55 -2.48433 0.00000 0.00000 0.00003 0.00003 -2.48430 D56 0.53081 0.00000 0.00000 0.00002 0.00002 0.53083 D57 1.25486 0.00000 0.00000 0.00004 0.00004 1.25490 D58 -2.01319 0.00000 0.00000 0.00003 0.00003 -2.01316 D59 -0.21482 0.00000 0.00000 0.00001 0.00001 -0.21481 D60 -2.55933 0.00000 0.00000 0.00001 0.00001 -2.55932 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00001 0.00001 3.13490 D64 -0.20088 0.00000 0.00000 0.00001 0.00001 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00001 0.00001 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00001 0.00001 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00001 -0.00001 2.66661 D73 2.75176 0.00000 0.00000 -0.00002 -0.00002 2.75174 D74 -0.25906 -0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08224 0.00000 0.00000 0.00005 0.00005 -0.08220 D76 3.04458 0.00000 0.00000 0.00004 0.00004 3.04463 D77 1.24680 0.00000 0.00000 0.00004 0.00004 1.24684 D78 -1.90956 0.00000 0.00000 0.00004 0.00004 -1.90952 D79 -2.69607 0.00000 0.00000 0.00005 0.00005 -2.69602 D80 0.43076 0.00000 0.00000 0.00004 0.00004 0.43080 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95241 -0.00000 0.00000 -0.00003 -0.00003 -2.95244 D86 0.18990 0.00000 0.00000 -0.00003 -0.00003 0.18987 D87 0.20054 0.00000 0.00000 -0.00003 -0.00003 0.20051 D88 -2.94034 0.00000 0.00000 -0.00002 -0.00002 -2.94036 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02278 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.668270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678253 5.265755 7.283585 2 9 0 -1.111036 8.030036 3.892899 3 9 0 3.897576 9.709761 3.962256 4 8 0 3.114823 5.645532 4.846754 5 1 0 3.305214 5.419895 3.914569 6 7 0 5.271687 7.433071 0.934550 7 7 0 4.407499 6.016294 2.458050 8 7 0 4.979567 7.079149 3.073151 9 7 0 2.051296 7.512388 8.467064 10 7 0 -0.486867 9.388488 15.400531 11 6 0 4.606345 6.279133 1.178514 12 6 0 5.483543 7.910191 2.148467 13 6 0 4.950070 7.183752 4.521689 14 6 0 3.545554 6.938743 5.042098 15 6 0 2.435130 8.036277 4.933721 16 6 0 1.072689 7.564841 4.587371 17 6 0 0.123238 8.443658 4.216179 18 6 0 0.363711 9.863878 4.398440 19 6 0 1.651393 10.255472 4.347593 20 6 0 2.672418 9.404199 4.442851 21 6 0 3.087107 7.561453 6.294308 22 6 0 2.307792 6.889506 7.353871 23 6 0 1.028202 5.482475 8.855853 24 6 0 1.325821 6.727915 9.335111 25 6 0 0.937913 7.282063 10.646767 26 6 0 0.400840 6.469997 11.652970 27 6 0 0.030668 7.006967 12.875368 28 6 0 0.199799 8.375831 13.111708 29 6 0 0.742278 9.196089 12.116938 30 6 0 1.107096 8.648734 10.896902 31 6 0 -0.179993 8.936399 14.377752 32 1 0 4.258704 5.613540 0.402084 33 1 0 5.981555 8.834215 2.400690 34 1 0 0.846880 6.508629 4.651997 35 1 0 -0.458141 10.489163 4.741490 36 1 0 3.722830 8.338661 6.706014 37 1 0 0.461579 4.693779 9.328515 38 1 0 0.278787 5.404578 11.491278 39 1 0 -0.383102 6.371488 13.650022 40 1 0 0.873941 10.256046 12.302655 41 1 0 1.528091 9.277138 10.121261 42 1 0 5.324965 8.165700 4.797629 43 1 0 5.599283 6.415115 4.949486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188269 0.000000 3 F 5.975434 5.283227 0.000000 4 O 2.854139 4.945056 4.232375 0.000000 5 H 3.744466 5.129967 4.330833 0.977819 0.000000 6 N 7.610537 7.060265 4.029702 4.811725 4.098830 7 N 5.594451 6.047162 4.020492 2.741237 1.921502 8 N 5.649321 6.218651 2.980156 2.945878 2.502911 9 N 2.566544 5.584916 5.341395 4.209856 5.164886 10 N 9.357857 11.604334 12.254007 11.762827 12.730158 11 C 6.846353 6.566734 4.474460 4.010246 3.149164 12 C 6.916842 6.822453 3.007254 4.245028 3.750440 13 C 4.691648 6.152119 2.793104 2.416592 2.487033 14 C 3.363029 4.918883 2.994749 1.376983 1.906825 15 C 3.710865 3.695760 2.425499 2.487008 2.939587 16 C 3.594729 2.338237 3.601588 2.814487 3.168221 17 C 4.682533 1.341278 3.989126 4.144480 4.399896 18 C 5.585232 2.406954 3.564017 5.056090 5.351220 19 C 5.789477 3.576357 2.343422 4.862339 5.128882 20 C 5.117114 4.062670 1.351057 3.806105 4.068684 21 C 2.869454 4.859088 3.272699 2.401444 3.208893 22 C 1.742937 4.996751 4.688742 2.912800 3.870840 23 C 1.715099 5.974723 7.074642 4.522550 5.441047 24 C 2.543793 6.103398 6.661299 4.951508 5.917025 25 C 3.990563 7.097350 7.702987 6.407598 7.375247 26 C 4.708875 8.058423 9.048221 7.373603 8.331923 27 C 6.083945 9.112349 10.084723 8.707706 9.671471 28 C 6.769448 9.317956 9.958183 9.179399 10.147340 29 C 6.299594 8.510539 8.758916 8.431548 9.386540 30 C 4.982653 7.372852 7.549959 7.046593 8.000631 31 C 8.200849 10.565060 11.211923 10.607806 11.575434 32 H 7.357631 6.845388 5.439142 4.589616 3.644749 33 H 7.422599 7.292341 2.747369 4.936505 4.594802 34 H 3.026743 2.593133 4.475460 2.434427 2.787929 35 H 6.189541 2.682105 4.492989 6.019794 6.367426 36 H 3.735858 5.601350 3.072240 3.328582 4.060266 37 H 2.447282 6.568839 8.109432 5.294499 6.158272 38 H 4.436492 8.158431 9.397681 7.228475 8.158799 39 H 6.782577 9.923816 11.105003 9.500527 10.454102 40 H 7.123271 8.922962 8.888366 9.048140 9.982956 41 H 4.915908 6.878427 6.613242 6.597477 7.520606 42 H 5.280924 6.500696 2.262612 3.352370 3.521169 43 H 4.705690 6.982315 3.837332 2.602950 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192434 6.625574 6.152785 0.000000 10 N 15.692329 14.241991 13.681347 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821263 15.423186 12 C 1.321408 2.200126 1.341515 7.201613 14.609872 13 C 3.610147 2.432272 1.452610 4.906819 12.360030 14 C 4.482839 2.875963 2.439848 3.780512 11.382390 15 C 4.939968 3.754933 3.294234 3.592534 10.950828 16 C 5.567050 4.248878 4.218110 4.001555 11.076206 17 C 6.188449 5.228576 5.172266 4.759695 11.240758 18 C 6.480400 5.909420 5.551328 4.993110 11.045156 19 C 5.720256 5.397881 4.773884 4.965327 11.291202 20 C 4.790586 4.292766 3.550334 4.489881 11.404038 21 C 5.789290 4.341408 3.766945 2.407526 9.951615 22 C 7.091390 5.398178 5.049645 1.301142 8.877148 23 C 9.195599 7.255102 7.183475 2.306171 7.770790 24 C 9.307875 7.569486 7.258469 1.376669 6.866862 25 C 10.636332 8.983055 8.586955 2.458409 5.391224 26 C 11.812585 10.040204 9.744183 3.736386 4.832166 27 C 13.047335 11.342777 10.980904 4.875605 3.509406 28 C 13.224826 11.694981 11.193757 5.074081 2.595322 29 C 12.193013 10.809212 10.209120 4.227287 3.511381 30 C 10.866007 9.435922 8.869651 2.843749 4.834318 31 C 14.584255 13.101580 12.564412 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177889 33 H 2.148646 3.228253 2.129892 7.348133 14.530780 34 H 5.852600 4.211152 4.460645 4.124668 11.207294 35 H 7.527511 6.992503 6.631759 5.388726 10.715758 36 H 6.043909 4.889514 4.045176 2.564771 9.716909 37 H 10.054825 8.032597 8.076620 3.348709 7.733642 38 H 11.852777 9.950862 9.786030 4.090296 5.633829 39 H 13.956605 12.179337 11.879781 5.838750 3.489604 40 H 12.511721 11.286176 10.589267 4.860615 3.493035 41 H 10.090131 8.811861 8.149828 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960693 12.152947 43 H 4.154908 2.790458 2.084615 5.115230 12.454177 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480418 2.538600 0.000000 14 C 4.060498 3.615606 1.517734 0.000000 15 C 4.680098 4.131145 2.687284 1.565046 0.000000 16 C 5.075439 5.052044 3.896617 2.591108 1.482719 17 C 5.831881 5.769999 4.997900 3.828728 2.454724 18 C 6.420146 5.923846 5.313469 4.369764 2.813792 19 C 5.880993 5.002186 4.510769 3.882123 2.425410 20 C 4.915487 3.924115 3.181870 2.683270 1.472572 21 C 5.488514 4.801304 2.599128 1.471724 1.581685 22 C 6.617472 6.182509 3.884516 2.622742 2.681124 23 C 8.507604 8.410285 6.087723 4.796093 4.887174 24 C 8.803030 8.386434 6.042516 4.837523 4.723834 25 C 10.203484 9.658074 7.322817 6.191121 5.953939 26 C 11.288797 10.873987 8.488822 7.335705 7.193043 27 C 12.581055 12.067147 9.696170 8.585988 8.361259 28 C 12.892437 12.178975 9.888101 8.853130 8.484779 29 C 11.961972 11.113215 8.913070 7.937716 7.470577 30 C 10.597492 9.809885 7.586696 6.568781 6.139894 31 C 14.289507 13.516071 11.248613 10.248160 9.840671 32 H 1.080144 3.134436 4.462589 4.877958 5.452597 33 H 3.148550 1.079562 2.878651 4.062505 4.430585 34 H 5.123605 5.452584 4.160401 2.760438 2.221624 35 H 7.487869 6.976996 6.342145 5.359611 3.797975 36 H 5.964521 4.904582 2.758841 2.181699 2.211477 37 H 9.279814 9.333730 7.032218 5.737956 5.863566 38 H 11.218097 10.984338 8.576800 7.390355 7.387638 39 H 13.432856 13.002726 10.603252 9.479055 9.310631 40 H 12.389237 11.395569 9.305763 8.417701 7.852761 41 H 9.921513 9.004420 6.888208 5.944422 5.410455 42 H 4.144098 2.666176 1.086697 2.175199 2.895931 43 H 3.901877 3.177161 1.093293 2.121453 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762587 2.373857 1.346869 0.000000 20 C 2.441977 2.733557 2.354444 1.332753 0.000000 21 C 2.640364 3.725778 4.038856 3.620595 2.644915 22 C 3.104043 4.127078 4.621787 4.560515 3.864023 23 C 4.749544 5.578005 6.285441 6.595019 6.128455 24 C 4.827583 5.531134 5.927110 6.117597 5.736726 25 C 6.067488 6.585245 6.785062 7.002129 6.782370 26 C 7.181417 7.699237 8.009245 8.322393 8.108971 27 C 8.371853 8.778052 8.951600 9.268359 9.156031 28 C 8.607204 8.896117 8.840938 9.080192 9.073063 29 C 7.711324 7.960613 7.756576 7.893764 7.915830 30 C 6.402046 6.755893 6.652759 6.765450 6.683991 31 C 9.965037 10.178031 10.037056 10.280955 10.346852 32 H 5.610249 6.297536 7.014785 6.626661 5.763089 33 H 5.521761 6.145601 6.050734 4.955876 3.930101 34 H 1.082012 2.111381 3.399329 3.844312 3.429381 35 H 3.304369 2.190444 1.088166 2.158680 3.326669 36 H 3.480042 4.378055 4.351421 3.677930 2.713051 37 H 5.576280 6.349177 7.144588 7.560269 7.137617 38 H 7.277427 7.885890 8.378598 8.743423 8.450252 39 H 9.256083 9.672004 9.916969 10.283953 10.163933 40 H 8.173597 8.321021 7.930368 7.992962 8.107816 41 H 5.810619 6.126850 5.869474 5.857268 5.793960 42 H 4.299661 5.241499 5.259012 4.250272 2.948857 43 H 4.684340 5.885558 6.293555 5.540438 4.214005 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540480 1.475802 0.000000 26 C 6.092828 4.721727 3.031937 2.508900 1.400122 27 C 7.277336 5.973777 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127036 4.133960 3.767930 2.485272 1.399636 31 C 8.826465 7.727468 6.624250 5.707286 4.231642 32 H 6.315482 7.332222 9.050941 9.467978 10.897942 33 H 5.015777 6.466253 8.799944 8.613858 9.790061 34 H 2.970562 3.095070 4.331083 4.712646 6.045143 35 H 4.852990 5.237600 6.648618 6.199263 6.863436 36 H 1.085218 2.126523 4.476676 3.905420 4.939808 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841488 2.741013 2.737984 2.161618 39 H 8.219787 6.866642 5.076039 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474335 3.737267 4.031205 2.675347 2.145878 42 H 2.759198 4.155282 6.490844 6.216841 7.364744 43 H 3.071428 4.103660 6.084760 6.131397 7.412084 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435739 2.455464 3.722320 32 H 11.924724 13.243894 13.624959 12.745105 11.370411 33 H 11.060677 12.184858 12.180506 11.044748 9.796958 34 H 7.015273 8.278790 8.687455 7.934654 6.606557 35 H 8.041150 8.861410 8.657922 7.583554 6.612582 36 H 6.244989 7.312072 7.310681 6.236744 4.949925 37 H 2.926043 4.256370 5.285696 5.303291 4.303277 38 H 1.084509 2.131881 3.385317 3.870637 3.400577 39 H 2.147670 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148011 41 H 3.390703 3.870537 3.394037 2.146345 1.083397 42 H 8.609187 9.727389 9.769104 8.696839 7.431344 43 H 8.483131 9.704605 9.981017 9.093772 7.780781 31 32 33 34 35 31 C 0.000000 32 H 15.035383 0.000000 33 H 13.469415 4.163579 0.000000 34 H 10.076649 5.522996 6.069730 0.000000 35 H 9.764528 8.052997 7.048963 4.189957 0.000000 36 H 8.628146 6.888612 4.887047 3.979836 5.095541 37 H 6.626178 9.743987 9.777940 5.031099 7.448031 38 H 4.584318 11.783616 11.266000 6.951073 8.482671 39 H 2.673876 14.058048 13.157559 9.082737 9.814420 40 H 2.675495 13.214880 11.232018 8.519180 7.681146 41 H 4.599062 10.739674 8.923942 6.167782 5.861404 42 H 11.075978 5.193385 2.573586 4.777064 6.232652 43 H 11.342360 4.808174 3.534761 4.762623 7.302980 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585516 2.283898 0.000000 39 H 8.303475 4.712071 2.456255 0.000000 40 H 6.566196 6.320946 4.954723 4.299459 0.000000 41 H 4.166717 4.772114 4.293533 4.954555 2.478840 42 H 2.497735 7.499045 8.825680 10.684853 8.972545 43 H 3.210373 6.966699 8.492579 10.558890 9.547287 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177258 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241889 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2920791123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2579839144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000058 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2525 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2497 1724. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001007 -0.000000242 -0.000000015 2 9 -0.000000339 -0.000001898 -0.000000035 3 9 -0.000001122 0.000000828 -0.000000067 4 8 0.000000966 0.000000591 -0.000000152 5 1 0.000001080 0.000000343 0.000000082 6 7 0.000000090 0.000001522 -0.000000270 7 7 0.000000836 0.000000975 0.000000053 8 7 0.000000240 0.000001345 0.000000025 9 7 -0.000000023 -0.000000086 0.000000021 10 7 -0.000000773 -0.000001141 -0.000000160 11 6 0.000000517 0.000001086 0.000000318 12 6 -0.000000277 0.000001387 0.000000128 13 6 0.000000028 0.000001362 -0.000000110 14 6 0.000000277 0.000000888 0.000000123 15 6 -0.000000283 -0.000000076 -0.000000323 16 6 -0.000000143 -0.000000454 0.000000047 17 6 -0.000000326 -0.000001026 0.000000058 18 6 -0.000001155 -0.000001362 -0.000000128 19 6 -0.000001403 0.000000187 -0.000000182 20 6 -0.000000883 -0.000000055 0.000000169 21 6 0.000000051 0.000000315 0.000000239 22 6 0.000000603 0.000000056 0.000000115 23 6 0.000001255 -0.000000289 -0.000000065 24 6 0.000000529 -0.000000269 0.000000102 25 6 0.000000130 -0.000000385 0.000000054 26 6 0.000000925 -0.000000661 -0.000000251 27 6 0.000000275 -0.000000669 0.000000126 28 6 -0.000000274 -0.000001037 -0.000000210 29 6 -0.000000735 -0.000000545 0.000000070 30 6 -0.000000710 -0.000000859 -0.000000302 31 6 -0.000000847 -0.000000793 0.000000551 32 1 0.000000954 0.000000855 -0.000000075 33 1 -0.000000684 0.000001968 -0.000000031 34 1 0.000000529 -0.000000917 0.000000036 35 1 -0.000001501 -0.000001385 -0.000000054 36 1 -0.000000365 0.000000895 -0.000000027 37 1 0.000001388 -0.000000896 0.000000190 38 1 0.000001185 -0.000000975 0.000000003 39 1 0.000000641 -0.000001121 0.000000149 40 1 -0.000001312 -0.000000445 -0.000000011 41 1 -0.000000732 -0.000000205 -0.000000132 42 1 -0.000000348 0.000001617 -0.000000021 43 1 0.000000729 0.000001569 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000096 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 147 227 DE= 8.46D-11 DEPred=-7.67D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00315 0.00350 0.00667 0.01077 0.01357 Eigenvalues --- 0.01394 0.01580 0.01629 0.01810 0.01840 Eigenvalues --- 0.01908 0.01962 0.02060 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02440 Eigenvalues --- 0.02492 0.02537 0.02645 0.02689 0.03157 Eigenvalues --- 0.03658 0.04336 0.05082 0.05553 0.05729 Eigenvalues --- 0.05905 0.06284 0.06774 0.07008 0.07470 Eigenvalues --- 0.08241 0.08897 0.09344 0.10651 0.12423 Eigenvalues --- 0.13232 0.15410 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16106 0.16267 Eigenvalues --- 0.16879 0.17635 0.19532 0.21191 0.21524 Eigenvalues --- 0.22018 0.22623 0.22921 0.23694 0.23902 Eigenvalues --- 0.24067 0.24755 0.24848 0.24996 0.25040 Eigenvalues --- 0.25762 0.25987 0.26084 0.27261 0.28043 Eigenvalues --- 0.29729 0.30251 0.31100 0.32338 0.33194 Eigenvalues --- 0.33465 0.33898 0.34453 0.34982 0.35041 Eigenvalues --- 0.35218 0.35342 0.35399 0.35423 0.35461 Eigenvalues --- 0.35544 0.35623 0.35673 0.35930 0.36053 Eigenvalues --- 0.36105 0.36672 0.38186 0.41325 0.42566 Eigenvalues --- 0.42776 0.44422 0.44933 0.45908 0.46638 Eigenvalues --- 0.47542 0.47792 0.48429 0.49920 0.50518 Eigenvalues --- 0.51977 0.52466 0.52886 0.53583 0.54624 Eigenvalues --- 0.56300 0.56892 0.58378 0.60751 0.62096 Eigenvalues --- 0.64389 0.69225 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.05879344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64903 0.35097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 0.00000 -0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 -0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 -0.00000 0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 0.00000 2.95751 R22 2.78116 0.00000 -0.00000 0.00000 -0.00000 2.78116 R23 2.80193 -0.00000 -0.00000 0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 -0.00000 0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98895 R26 2.54346 -0.00000 -0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 -0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -2.48431 D56 0.53083 -0.00000 -0.00001 0.00000 -0.00001 0.53082 D57 1.25490 -0.00000 -0.00001 0.00000 -0.00001 1.25489 D58 -2.01316 -0.00000 -0.00001 0.00000 -0.00001 -2.01317 D59 -0.21481 -0.00000 -0.00001 0.00000 -0.00000 -0.21481 D60 -2.55932 -0.00000 -0.00000 0.00000 -0.00000 -2.55932 D61 2.28504 -0.00000 -0.00000 -0.00000 -0.00000 2.28504 D62 -0.05947 -0.00000 -0.00000 -0.00000 -0.00000 -0.05947 D63 3.13490 -0.00000 -0.00000 0.00000 -0.00000 3.13490 D64 -0.20087 -0.00000 -0.00000 0.00000 -0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 0.00000 0.00000 -0.02395 D66 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D67 -2.82826 0.00000 -0.00000 0.00000 -0.00000 -2.82826 D68 0.50638 0.00000 -0.00000 0.00000 -0.00000 0.50638 D69 0.50363 -0.00000 -0.00000 0.00000 -0.00000 0.50363 D70 -2.44491 0.00000 -0.00000 0.00000 -0.00000 -2.44491 D71 -0.26877 0.00000 0.00000 -0.00000 0.00000 -0.26877 D72 2.66661 0.00000 0.00000 -0.00000 0.00000 2.66662 D73 2.75174 -0.00000 0.00001 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0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 -0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 -0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 -0.00000 -0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 -0.00000 -0.00000 -0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 -0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.118208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678220 5.265766 7.283576 2 9 0 -1.111027 8.030022 3.892852 3 9 0 3.897581 9.709766 3.962275 4 8 0 3.114822 5.645532 4.846758 5 1 0 3.305219 5.419893 3.914575 6 7 0 5.271689 7.433078 0.934561 7 7 0 4.407508 6.016294 2.458059 8 7 0 4.979570 7.079151 3.073161 9 7 0 2.051291 7.512389 8.467066 10 7 0 -0.486833 9.388479 15.400551 11 6 0 4.606353 6.279135 1.178522 12 6 0 5.483541 7.910197 2.148478 13 6 0 4.950069 7.183753 4.521699 14 6 0 3.545552 6.938744 5.042102 15 6 0 2.435125 8.036276 4.933716 16 6 0 1.072690 7.564836 4.587353 17 6 0 0.123242 8.443649 4.216146 18 6 0 0.363708 9.863870 4.398405 19 6 0 1.651390 10.255470 4.347574 20 6 0 2.672415 9.404199 4.442848 21 6 0 3.087096 7.561455 6.294308 22 6 0 2.307779 6.889510 7.353870 23 6 0 1.028174 5.482486 8.855847 24 6 0 1.325810 6.727920 9.335111 25 6 0 0.937911 7.282065 10.646770 26 6 0 0.400846 6.469997 11.652975 27 6 0 0.030682 7.006964 12.875377 28 6 0 0.199815 8.375826 13.111720 29 6 0 0.742288 9.196087 12.116948 30 6 0 1.107096 8.648735 10.896908 31 6 0 -0.179967 8.936392 14.377769 32 1 0 4.258716 5.613541 0.402092 33 1 0 5.981547 8.834224 2.400702 34 1 0 0.846883 6.508624 4.651979 35 1 0 -0.458151 10.489154 4.741440 36 1 0 3.722815 8.338666 6.706015 37 1 0 0.461543 4.693794 9.328506 38 1 0 0.278792 5.404578 11.491281 39 1 0 -0.383083 6.371483 13.650033 40 1 0 0.873954 10.256043 12.302667 41 1 0 1.528088 9.277141 10.121266 42 1 0 5.324963 8.165700 4.797641 43 1 0 5.599280 6.415115 4.949496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188258 0.000000 3 F 5.975427 5.283229 0.000000 4 O 2.854142 4.945051 4.232377 0.000000 5 H 3.744469 5.129958 4.330840 0.977819 0.000000 6 N 7.610536 7.060233 4.029707 4.811723 4.098829 7 N 5.594455 6.047145 4.020501 2.741238 1.921504 8 N 5.649325 6.218635 2.980161 2.945878 2.502912 9 N 2.566544 5.584948 5.341385 4.209856 5.164886 10 N 9.357857 11.604403 12.253997 11.762827 12.730160 11 C 6.846354 6.566706 4.474468 4.010246 3.149164 12 C 6.916842 6.822428 3.007254 4.245026 3.750440 13 C 4.691655 6.152114 2.793103 2.416592 2.487032 14 C 3.363032 4.918881 2.994748 1.376983 1.906826 15 C 3.710859 3.695759 2.425498 2.487008 2.939587 16 C 3.594719 2.338237 3.601590 2.814484 3.168217 17 C 4.682523 1.341278 3.989128 4.144476 4.399889 18 C 5.585223 2.406954 3.564017 5.056088 5.351216 19 C 5.789471 3.576358 2.343421 4.862339 5.128883 20 C 5.117106 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859093 3.272690 2.401443 3.208893 22 C 1.742937 4.996764 4.688734 2.912801 3.870841 23 C 1.715099 5.974734 7.074633 4.522552 5.441049 24 C 2.543793 6.103428 6.661289 4.951509 5.917027 25 C 3.990563 7.097394 7.702977 6.407599 7.375248 26 C 4.708875 8.058471 9.048211 7.373601 8.331923 27 C 6.083945 9.112404 10.084712 8.707706 9.671471 28 C 6.769447 9.318016 9.958173 9.179399 10.147342 29 C 6.299594 8.510597 8.758906 8.431549 9.386543 30 C 4.982652 7.372902 7.549948 7.046595 8.000633 31 C 8.200849 10.565125 11.211914 10.607807 11.575436 32 H 7.357631 6.845358 5.439153 4.589616 3.644749 33 H 7.422599 7.292315 2.747362 4.936503 4.594801 34 H 3.026734 2.593133 4.475462 2.434423 2.787923 35 H 6.189533 2.682104 4.492988 6.019792 6.367422 36 H 3.735861 5.601355 3.072225 3.328582 4.060266 37 H 2.447283 6.568845 8.109424 5.294503 6.158276 38 H 4.436491 8.158473 9.397670 7.228472 8.158797 39 H 6.782577 9.923872 11.104993 9.500526 10.454101 40 H 7.123270 8.923022 8.888356 9.048142 9.982959 41 H 4.915908 6.878472 6.613231 6.597479 7.520609 42 H 5.280930 6.500694 2.262608 3.352369 3.521168 43 H 4.705703 6.982309 3.837331 2.602949 2.706334 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192429 6.625574 6.152782 0.000000 10 N 15.692324 14.241991 13.681341 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201607 14.609863 13 C 3.610147 2.432271 1.452609 4.906815 12.360022 14 C 4.482835 2.875963 2.439847 3.780511 11.382389 15 C 4.939958 3.754931 3.294231 3.592541 10.950841 16 C 5.567032 4.248869 4.218101 4.001573 11.076237 17 C 6.188422 5.228563 5.172253 4.759721 11.240809 18 C 6.480374 5.909409 5.551317 4.993136 11.045208 19 C 5.720238 5.397877 4.773878 4.965343 11.291234 20 C 4.790577 4.292766 3.550332 4.489885 11.404049 21 C 5.789285 4.341408 3.766944 2.407525 9.951614 22 C 7.091386 5.398179 5.049644 1.301142 8.877149 23 C 9.195597 7.255105 7.183476 2.306171 7.770789 24 C 9.307871 7.569487 7.258467 1.376669 6.866863 25 C 10.636327 8.983055 8.586952 2.458409 5.391225 26 C 11.812580 10.040203 9.744178 3.736384 4.832167 27 C 13.047330 11.342776 10.980899 4.875605 3.509407 28 C 13.224821 11.694981 11.193752 5.074081 2.595322 29 C 12.193009 10.809213 10.209117 4.227288 3.511381 30 C 10.866003 9.435923 8.869648 2.843750 4.834318 31 C 14.584250 13.101580 12.564407 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177891 33 H 2.148646 3.228253 2.129892 7.348124 14.530767 34 H 5.852583 4.211144 4.460636 4.124686 11.207326 35 H 7.527482 6.992492 6.631748 5.388758 10.715827 36 H 6.043905 4.889514 4.045175 2.564767 9.716902 37 H 10.054824 8.032602 8.076623 3.348709 7.733641 38 H 11.852771 9.950859 9.786024 4.090293 5.633830 39 H 13.956599 12.179336 11.879775 5.838749 3.489605 40 H 12.511716 11.286177 10.589264 4.860616 3.493034 41 H 10.090127 8.811863 8.149826 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960688 12.152936 43 H 4.154909 2.790455 2.084615 5.115226 12.454165 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615603 1.517734 0.000000 15 C 4.680092 4.131136 2.687284 1.565047 0.000000 16 C 5.075424 5.052028 3.896614 2.591106 1.482718 17 C 5.831858 5.769977 4.997896 3.828727 2.454723 18 C 6.420125 5.923825 5.313467 4.369764 2.813792 19 C 5.880981 5.002171 4.510770 3.882125 2.425412 20 C 4.915482 3.924106 3.181871 2.683270 1.472572 21 C 5.488511 4.801300 2.599129 1.471724 1.581686 22 C 6.617471 6.182505 3.884516 2.622742 2.681125 23 C 8.507604 8.410284 6.087726 4.796095 4.887174 24 C 8.803029 8.386429 6.042514 4.837523 4.723839 25 C 10.203483 9.658068 7.322812 6.191120 5.953946 26 C 11.288794 10.873979 8.488815 7.335703 7.193050 27 C 12.581054 12.067140 9.696162 8.585986 8.361268 28 C 12.892436 12.178967 9.888094 8.853129 8.484789 29 C 11.961972 11.113208 8.913065 7.937716 7.470588 30 C 10.597491 9.809879 7.586692 6.568781 6.139904 31 C 14.289506 13.516063 11.248606 10.248159 9.840683 32 H 1.080144 3.134436 4.462589 4.877957 5.452591 33 H 3.148550 1.079562 2.878651 4.062501 4.430574 34 H 5.123591 5.452570 4.160398 2.760437 2.221624 35 H 7.487846 6.976974 6.342145 5.359612 3.797976 36 H 5.964519 4.904578 2.758843 2.181699 2.211476 37 H 9.279816 9.333729 7.032222 5.737958 5.863564 38 H 11.218094 10.984330 8.576792 7.390351 7.387643 39 H 13.432854 13.002718 10.603243 9.479052 9.310640 40 H 12.389237 11.395562 9.305759 8.417702 7.852774 41 H 9.921513 9.004415 6.888206 5.944423 5.410465 42 H 4.144098 2.666176 1.086697 2.175199 2.895934 43 H 3.901876 3.177163 1.093293 2.121453 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332754 0.000000 21 C 2.640367 3.725782 4.038862 3.620599 2.644913 22 C 3.104050 4.127089 4.621796 4.560520 3.864022 23 C 4.749548 5.578012 6.285446 6.595020 6.128451 24 C 4.827598 5.531157 5.927131 6.117608 5.736728 25 C 6.067509 6.585278 6.785094 7.002147 6.782374 26 C 7.181439 7.699272 8.009278 8.322412 8.108976 27 C 8.371878 8.778093 8.951640 9.268382 9.156037 28 C 8.607232 8.896162 8.840983 9.080219 9.073072 29 C 7.711352 7.960657 7.756621 7.893791 7.915839 30 C 6.402070 6.755931 6.652798 6.765473 6.683998 31 C 9.965067 10.178080 10.037106 10.280985 10.346863 32 H 5.610234 6.297513 7.014763 6.626650 5.763085 33 H 5.521745 6.145578 6.050711 4.955856 3.930088 34 H 1.082012 2.111381 3.399329 3.844314 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480044 4.378059 4.351427 3.677932 2.713047 37 H 5.576281 6.349179 7.144588 7.560268 7.137612 38 H 7.277445 7.885920 8.378626 8.743439 8.450254 39 H 9.256108 9.672045 9.917010 10.283977 10.163940 40 H 8.173626 8.321067 7.930417 7.992991 8.107826 41 H 5.810642 6.126886 5.869511 5.857290 5.793967 42 H 4.299661 5.241498 5.259014 4.250276 2.948859 43 H 4.684338 5.885555 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133960 3.767929 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332222 9.050942 9.467978 10.897943 33 H 5.015771 6.466247 8.799940 8.613851 9.790051 34 H 2.970565 3.095078 4.331089 4.712662 6.045165 35 H 4.852998 5.237613 6.648626 6.199291 6.863478 36 H 1.085218 2.126522 4.476676 3.905417 4.939803 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841486 2.741014 2.737983 2.161618 39 H 8.219785 6.866641 5.076040 4.654666 3.404962 40 H 6.946882 6.154672 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216838 7.364737 43 H 3.071431 4.103663 6.084767 6.131396 7.412079 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624960 12.745108 11.370412 33 H 11.060667 12.184847 12.180495 11.044737 9.796948 34 H 7.015296 8.278816 8.687483 7.934681 6.606582 35 H 8.041195 8.861463 8.657982 7.583614 6.612633 36 H 6.244984 7.312066 7.310675 6.236739 4.949920 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609178 9.727379 9.769094 8.696831 7.431338 43 H 8.483123 9.704595 9.981008 9.093765 7.780777 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469403 4.163579 0.000000 34 H 10.076680 5.522981 6.069715 0.000000 35 H 9.764594 8.052973 7.048940 4.189957 0.000000 36 H 8.628140 6.888610 4.887040 3.979838 5.095550 37 H 6.626177 9.743989 9.777938 5.031103 7.448033 38 H 4.584319 11.783615 11.265989 6.951093 8.482708 39 H 2.673876 14.058048 13.157547 9.082764 9.814473 40 H 2.675496 13.214883 11.232007 8.519208 7.681211 41 H 4.599063 10.739676 8.923933 6.167805 5.861454 42 H 11.075968 5.193386 2.573586 4.777063 6.232656 43 H 11.342349 4.808172 3.534766 4.762619 7.302982 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585510 2.283902 0.000000 39 H 8.303469 4.712073 2.456256 0.000000 40 H 6.566191 6.320943 4.954723 4.299459 0.000000 41 H 4.166713 4.772111 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825670 10.684842 8.972538 43 H 3.210378 6.966708 8.492570 10.558879 9.547280 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177256 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241884 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918225090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577273112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000019 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1328 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2488 1736. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001197 -0.000000256 0.000000060 2 9 -0.000000331 -0.000001821 0.000000006 3 9 -0.000001214 0.000000784 -0.000000076 4 8 0.000000985 0.000000492 -0.000000040 5 1 0.000001069 0.000000448 0.000000079 6 7 0.000000083 0.000001442 -0.000000119 7 7 0.000000742 0.000001018 0.000000016 8 7 0.000000272 0.000001310 0.000000001 9 7 -0.000000057 -0.000000033 -0.000000084 10 7 -0.000000865 -0.000001092 -0.000000041 11 6 0.000000575 0.000001104 0.000000163 12 6 -0.000000247 0.000001506 -0.000000010 13 6 0.000000115 0.000001375 -0.000000016 14 6 0.000000249 0.000000729 0.000000068 15 6 -0.000000200 0.000000083 -0.000000130 16 6 -0.000000084 -0.000000539 -0.000000004 17 6 -0.000000353 -0.000001207 0.000000045 18 6 -0.000001149 -0.000001042 -0.000000079 19 6 -0.000001387 -0.000000184 -0.000000107 20 6 -0.000000871 0.000000082 -0.000000014 21 6 0.000000030 0.000000427 0.000000061 22 6 0.000000479 0.000000117 0.000000079 23 6 0.000001177 -0.000000471 0.000000039 24 6 0.000000500 -0.000000306 0.000000055 25 6 0.000000177 -0.000000464 0.000000036 26 6 0.000000707 -0.000000734 -0.000000015 27 6 0.000000326 -0.000000698 0.000000094 28 6 -0.000000346 -0.000000869 -0.000000014 29 6 -0.000000818 -0.000000631 0.000000098 30 6 -0.000000575 -0.000000552 -0.000000091 31 6 -0.000000620 -0.000001022 -0.000000047 32 1 0.000000953 0.000000878 0.000000000 33 1 -0.000000661 0.000001875 -0.000000050 34 1 0.000000533 -0.000000806 0.000000038 35 1 -0.000001523 -0.000001398 -0.000000023 36 1 -0.000000396 0.000000804 -0.000000035 37 1 0.000001471 -0.000000851 0.000000152 38 1 0.000001175 -0.000000893 0.000000046 39 1 0.000000665 -0.000001107 0.000000061 40 1 -0.000001319 -0.000000505 -0.000000064 41 1 -0.000000782 -0.000000227 -0.000000077 42 1 -0.000000330 0.000001573 -0.000000041 43 1 0.000000647 0.000001660 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 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 0.000000146 RMS 0.000000039 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 147 228 DE= -2.91D-11 DEPred=-2.12D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00349 0.00664 0.01075 0.01357 Eigenvalues --- 0.01392 0.01579 0.01627 0.01809 0.01839 Eigenvalues --- 0.01908 0.01960 0.02059 0.02090 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02444 Eigenvalues --- 0.02489 0.02537 0.02645 0.02689 0.03135 Eigenvalues --- 0.03652 0.04285 0.05084 0.05559 0.05729 Eigenvalues --- 0.05905 0.06283 0.06768 0.07006 0.07469 Eigenvalues --- 0.08241 0.08914 0.09351 0.10656 0.12438 Eigenvalues --- 0.13235 0.15414 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16109 0.16269 Eigenvalues --- 0.16888 0.17637 0.19536 0.21191 0.21542 Eigenvalues --- 0.22018 0.22621 0.22921 0.23694 0.23903 Eigenvalues --- 0.24061 0.24756 0.24847 0.24998 0.25041 Eigenvalues --- 0.25752 0.25988 0.26128 0.27257 0.28039 Eigenvalues --- 0.29762 0.30252 0.31101 0.32363 0.33194 Eigenvalues --- 0.33465 0.33897 0.34460 0.34982 0.35043 Eigenvalues --- 0.35218 0.35343 0.35399 0.35423 0.35461 Eigenvalues --- 0.35539 0.35624 0.35674 0.35932 0.36053 Eigenvalues --- 0.36106 0.36669 0.38255 0.41332 0.42566 Eigenvalues --- 0.42777 0.44397 0.44964 0.45907 0.46639 Eigenvalues --- 0.47572 0.47795 0.48432 0.49949 0.50515 Eigenvalues --- 0.51982 0.52514 0.52881 0.53678 0.54624 Eigenvalues --- 0.56429 0.56968 0.58378 0.60951 0.62567 Eigenvalues --- 0.64419 0.69312 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.68423706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40545990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 -0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78116 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 -0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05076 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 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-0.00715 D96 3.13525 -0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.887141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678258 5.265753 7.283587 2 9 0 -1.111034 8.030033 3.892904 3 9 0 3.897579 9.709761 3.962261 4 8 0 3.114825 5.645531 4.846754 5 1 0 3.305214 5.419894 3.914569 6 7 0 5.271681 7.433076 0.934548 7 7 0 4.407494 6.016297 2.458047 8 7 0 4.979565 7.079150 3.073149 9 7 0 2.051300 7.512387 8.467065 10 7 0 -0.486878 9.388492 15.400525 11 6 0 4.606337 6.279138 1.178511 12 6 0 5.483539 7.910193 2.148465 13 6 0 4.950071 7.183750 4.521687 14 6 0 3.545557 6.938741 5.042098 15 6 0 2.435132 8.036276 4.933724 16 6 0 1.072692 7.564839 4.587375 17 6 0 0.123240 8.443656 4.216183 18 6 0 0.363713 9.863876 4.398444 19 6 0 1.651395 10.255471 4.347596 20 6 0 2.672419 9.404198 4.442854 21 6 0 3.087111 7.561451 6.294309 22 6 0 2.307798 6.889504 7.353873 23 6 0 1.028206 5.482474 8.855855 24 6 0 1.325825 6.727915 9.335112 25 6 0 0.937914 7.282063 10.646767 26 6 0 0.400839 6.469998 11.652969 27 6 0 0.030664 7.006969 12.875365 28 6 0 0.199795 8.375833 13.111706 29 6 0 0.742278 9.196090 12.116937 30 6 0 1.107097 8.648734 10.896901 31 6 0 -0.180001 8.936402 14.377749 32 1 0 4.258693 5.613547 0.402081 33 1 0 5.981553 8.834216 2.400689 34 1 0 0.846883 6.508627 4.652001 35 1 0 -0.458139 10.489161 4.741493 36 1 0 3.722836 8.338658 6.706014 37 1 0 0.461583 4.693779 9.328517 38 1 0 0.278786 5.404579 11.491277 39 1 0 -0.383109 6.371491 13.650019 40 1 0 0.873942 10.256046 12.302654 41 1 0 1.528096 9.277138 10.121261 42 1 0 5.324967 8.165697 4.797628 43 1 0 5.599285 6.415112 4.949480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188268 0.000000 3 F 5.975433 5.283227 0.000000 4 O 2.854139 4.945054 4.232375 0.000000 5 H 3.744466 5.129964 4.330834 0.977819 0.000000 6 N 7.610537 7.060260 4.029701 4.811725 4.098831 7 N 5.594451 6.047156 4.020491 2.741237 1.921503 8 N 5.649321 6.218647 2.980156 2.945878 2.502912 9 N 2.566544 5.584914 5.341391 4.209856 5.164886 10 N 9.357857 11.604324 12.254003 11.762828 12.730158 11 C 6.846353 6.566726 4.474458 4.010246 3.149164 12 C 6.916842 6.822450 3.007253 4.245028 3.750441 13 C 4.691648 6.152118 2.793104 2.416592 2.487033 14 C 3.363029 4.918882 2.994749 1.376983 1.906825 15 C 3.710865 3.695759 2.425498 2.487008 2.939587 16 C 3.594728 2.338237 3.601589 2.814486 3.168219 17 C 4.682533 1.341278 3.989126 4.144478 4.399893 18 C 5.585232 2.406954 3.564017 5.056089 5.351218 19 C 5.789478 3.576357 2.343421 4.862339 5.128882 20 C 5.117113 4.062670 1.351057 3.806105 4.068684 21 C 2.869454 4.859088 3.272697 2.401444 3.208893 22 C 1.742937 4.996751 4.688740 2.912801 3.870840 23 C 1.715099 5.974721 7.074639 4.522550 5.441047 24 C 2.543793 6.103394 6.661296 4.951508 5.917025 25 C 3.990563 7.097345 7.702983 6.407599 7.375247 26 C 4.708875 8.058417 9.048217 7.373603 8.331923 27 C 6.083945 9.112340 10.084718 8.707707 9.671471 28 C 6.769447 9.317948 9.958178 9.179399 10.147341 29 C 6.299594 8.510533 8.758911 8.431549 9.386540 30 C 4.982653 7.372848 7.549954 7.046594 8.000631 31 C 8.200849 10.565051 11.211919 10.607807 11.575434 32 H 7.357631 6.845379 5.439141 4.589616 3.644749 33 H 7.422599 7.292339 2.747369 4.936505 4.594803 34 H 3.026742 2.593133 4.475460 2.434425 2.787927 35 H 6.189542 2.682105 4.492988 6.019793 6.367424 36 H 3.735858 5.601351 3.072237 3.328583 4.060266 37 H 2.447283 6.568836 8.109430 5.294499 6.158272 38 H 4.436490 8.158424 9.397677 7.228475 8.158799 39 H 6.782577 9.923807 11.104999 9.500528 10.454102 40 H 7.123271 8.922957 8.888361 9.048141 9.982956 41 H 4.915908 6.878424 6.613237 6.597477 7.520605 42 H 5.280924 6.500695 2.262612 3.352370 3.521169 43 H 4.705691 6.982313 3.837332 2.602950 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192433 6.625574 6.152785 0.000000 10 N 15.692328 14.241991 13.681348 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821262 15.423185 12 C 1.321408 2.200126 1.341515 7.201612 14.609872 13 C 3.610147 2.432272 1.452610 4.906820 12.360033 14 C 4.482838 2.875962 2.439848 3.780512 11.382391 15 C 4.939966 3.754930 3.294232 3.592532 10.950825 16 C 5.567047 4.248873 4.218108 4.001553 11.076200 17 C 6.188444 5.228570 5.172262 4.759692 11.240750 18 C 6.480394 5.909413 5.551324 4.993108 11.045148 19 C 5.720252 5.397877 4.773882 4.965326 11.291196 20 C 4.790583 4.292763 3.550332 4.489879 11.404033 21 C 5.789289 4.341407 3.766945 2.407525 9.951616 22 C 7.091389 5.398178 5.049644 1.301142 8.877149 23 C 9.195599 7.255102 7.183475 2.306171 7.770789 24 C 9.307873 7.569485 7.258469 1.376669 6.866863 25 C 10.636330 8.983055 8.586955 2.458409 5.391224 26 C 11.812584 10.040204 9.744183 3.736385 4.832166 27 C 13.047335 11.342777 10.980905 4.875606 3.509407 28 C 13.224824 11.694981 11.193758 5.074081 2.595322 29 C 12.193011 10.809211 10.209121 4.227288 3.511381 30 C 10.866005 9.435921 8.869651 2.843749 4.834318 31 C 14.584254 13.101580 12.564413 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177886 33 H 2.148646 3.228253 2.129892 7.348132 14.530780 34 H 5.852598 4.211149 4.460643 4.124666 11.207289 35 H 7.527504 6.992497 6.631755 5.388725 10.715749 36 H 6.043908 4.889513 4.045175 2.564772 9.716911 37 H 10.054825 8.032598 8.076620 3.348709 7.733641 38 H 11.852777 9.950862 9.786030 4.090295 5.633829 39 H 13.956604 12.179338 11.879783 5.838750 3.489604 40 H 12.511718 11.286175 10.589267 4.860615 3.493035 41 H 10.090128 8.811859 8.149827 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960693 12.152950 43 H 4.154907 2.790458 2.084615 5.115233 12.454185 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060498 3.615606 1.517734 0.000000 15 C 4.680095 4.131144 2.687283 1.565046 0.000000 16 C 5.075434 5.052042 3.896616 2.591107 1.482718 17 C 5.831874 5.769995 4.997898 3.828727 2.454723 18 C 6.420138 5.923842 5.313468 4.369764 2.813792 19 C 5.880987 5.002183 4.510770 3.882123 2.425411 20 C 4.915483 3.924113 3.181870 2.683270 1.472572 21 C 5.488512 4.801303 2.599128 1.471724 1.581686 22 C 6.617471 6.182508 3.884516 2.622741 2.681123 23 C 8.507603 8.410285 6.087724 4.796093 4.887173 24 C 8.803029 8.386434 6.042517 4.837523 4.723833 25 C 10.203483 9.658073 7.322818 6.191121 5.953936 26 C 11.288796 10.873987 8.488823 7.335705 7.193040 27 C 12.581054 12.067147 9.696172 8.585988 8.361257 28 C 12.892435 12.178974 9.888104 8.853130 8.484776 29 C 11.961970 11.113214 8.913072 7.937716 7.470574 30 C 10.597490 9.809884 7.586698 6.568781 6.139892 31 C 14.289505 13.516071 11.248616 10.248160 9.840669 32 H 1.080144 3.134436 4.462589 4.877957 5.452593 33 H 3.148550 1.079562 2.878650 4.062505 4.430584 34 H 5.123602 5.452583 4.160400 2.760438 2.221624 35 H 7.487861 6.976992 6.342144 5.359610 3.797975 36 H 5.964520 4.904581 2.758841 2.181699 2.211477 37 H 9.279815 9.333730 7.032219 5.737956 5.863565 38 H 11.218097 10.984338 8.576802 7.390355 7.387635 39 H 13.432856 13.002727 10.603255 9.479055 9.310628 40 H 12.389235 11.395568 9.305765 8.417702 7.852759 41 H 9.921510 9.004418 6.888208 5.944421 5.410453 42 H 4.144098 2.666176 1.086697 2.175199 2.895931 43 H 3.901877 3.177160 1.093293 2.121453 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332753 0.000000 21 C 2.640364 3.725778 4.038857 3.620597 2.644915 22 C 3.104042 4.127078 4.621787 4.560515 3.864022 23 C 4.749542 5.578003 6.285439 6.595018 6.128453 24 C 4.827580 5.531131 5.927108 6.117595 5.736724 25 C 6.067484 6.585240 6.785057 7.002125 6.782366 26 C 7.181412 7.699231 8.009239 8.322389 8.108967 27 C 8.371847 8.778045 8.951594 9.268354 9.156027 28 C 8.607199 8.896110 8.840932 9.080187 9.073059 29 C 7.711320 7.960608 7.756571 7.893760 7.915826 30 C 6.402042 6.755888 6.652755 6.765447 6.683987 31 C 9.965031 10.178024 10.037049 10.280949 10.346848 32 H 5.610243 6.297528 7.014776 6.626655 5.763085 33 H 5.521760 6.145599 6.050732 4.955874 3.930100 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304368 2.190444 1.088166 2.158680 3.326669 36 H 3.480042 4.378055 4.351423 3.677931 2.713051 37 H 5.576278 6.349174 7.144586 7.560268 7.137615 38 H 7.277422 7.885884 8.378593 8.743419 8.450248 39 H 9.256077 9.671996 9.916962 10.283948 10.163929 40 H 8.173593 8.321016 7.930364 7.992958 8.107812 41 H 5.810616 6.126848 5.869471 5.857265 5.793957 42 H 4.299661 5.241498 5.259012 4.250273 2.948857 43 H 4.684340 5.885557 6.293555 5.540438 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540479 1.475802 0.000000 26 C 6.092828 4.721726 3.031936 2.508900 1.400122 27 C 7.277336 5.973777 4.413121 3.780040 2.421865 28 C 7.448269 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127036 4.133960 3.767930 2.485271 1.399636 31 C 8.826466 7.727468 6.624250 5.707286 4.231642 32 H 6.315480 7.332222 9.050941 9.467977 10.897941 33 H 5.015776 6.466252 8.799943 8.613858 9.790060 34 H 2.970562 3.095069 4.331080 4.712643 6.045139 35 H 4.852991 5.237601 6.648617 6.199261 6.863432 36 H 1.085218 2.126523 4.476676 3.905421 4.939809 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288661 4.841487 2.741011 2.737983 2.161618 39 H 8.219787 6.866642 5.076038 4.654666 3.404962 40 H 6.946882 6.154671 5.889924 4.632301 3.404502 41 H 4.474335 3.737267 4.031205 2.675347 2.145878 42 H 2.759197 4.155282 6.490843 6.216842 7.364745 43 H 3.071429 4.103662 6.084763 6.131401 7.412088 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435740 2.455464 3.722321 32 H 11.924723 13.243892 13.624957 12.745103 11.370408 33 H 11.060677 12.184858 12.180506 11.044747 9.796956 34 H 7.015269 8.278785 8.687450 7.934650 6.606554 35 H 8.041145 8.861403 8.657915 7.583548 6.612578 36 H 6.244990 7.312074 7.310683 6.236746 4.949926 37 H 2.926042 4.256369 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609188 9.727391 9.769106 8.696840 7.431345 43 H 8.483136 9.704612 9.981024 9.093778 7.780786 31 32 33 34 35 31 C 0.000000 32 H 15.035380 0.000000 33 H 13.469415 4.163579 0.000000 34 H 10.076644 5.522992 6.069729 0.000000 35 H 9.764520 8.052988 7.048960 4.189957 0.000000 36 H 8.628148 6.888610 4.887045 3.979835 5.095543 37 H 6.626177 9.743987 9.777940 5.031097 7.448029 38 H 4.584319 11.783615 11.266000 6.951068 8.482665 39 H 2.673876 14.058046 13.157559 9.082732 9.814411 40 H 2.675495 13.214877 11.232017 8.519176 7.681141 41 H 4.599063 10.739671 8.923940 6.167780 5.861403 42 H 11.075981 5.193385 2.573586 4.777063 6.232652 43 H 11.342367 4.808174 3.534761 4.762622 7.302980 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585517 2.283896 0.000000 39 H 8.303477 4.712070 2.456255 0.000000 40 H 6.566197 6.320945 4.954723 4.299458 0.000000 41 H 4.166718 4.772114 4.293533 4.954555 2.478841 42 H 2.497735 7.499045 8.825681 10.684855 8.972546 43 H 3.210374 6.966702 8.492584 10.558897 9.547293 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177262 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241893 0.0642011 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2924261091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2583309018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000026 -0.000016 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2241 2158. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001059 -0.000000224 0.000000021 2 9 -0.000000305 -0.000001848 -0.000000026 3 9 -0.000000986 0.000000882 -0.000000086 4 8 0.000000959 0.000000482 -0.000000014 5 1 0.000001096 0.000000417 0.000000038 6 7 0.000000042 0.000001509 -0.000000156 7 7 0.000000848 0.000000990 0.000000055 8 7 0.000000226 0.000001371 -0.000000018 9 7 0.000000048 -0.000000069 0.000000096 10 7 -0.000000782 -0.000001134 -0.000000119 11 6 0.000000552 0.000001052 0.000000167 12 6 -0.000000247 0.000001451 0.000000108 13 6 0.000000122 0.000001320 -0.000000094 14 6 0.000000374 0.000000906 -0.000000015 15 6 -0.000000403 -0.000000239 -0.000000186 16 6 -0.000000106 -0.000000531 0.000000042 17 6 -0.000000312 -0.000001041 0.000000019 18 6 -0.000001220 -0.000001260 -0.000000069 19 6 -0.000001507 0.000000062 -0.000000155 20 6 -0.000000910 0.000000021 0.000000112 21 6 -0.000000030 0.000000340 0.000000182 22 6 0.000000468 0.000000025 0.000000041 23 6 0.000001182 -0.000000390 -0.000000028 24 6 0.000000491 -0.000000295 0.000000078 25 6 0.000000167 -0.000000451 0.000000044 26 6 0.000000761 -0.000000684 -0.000000136 27 6 0.000000340 -0.000000828 0.000000079 28 6 -0.000000299 -0.000000946 -0.000000151 29 6 -0.000000758 -0.000000537 -0.000000005 30 6 -0.000000601 -0.000000694 -0.000000168 31 6 -0.000000781 -0.000000847 0.000000377 32 1 0.000000965 0.000000861 -0.000000034 33 1 -0.000000698 0.000001899 -0.000000062 34 1 0.000000549 -0.000000796 0.000000041 35 1 -0.000001474 -0.000001396 -0.000000090 36 1 -0.000000336 0.000000910 -0.000000027 37 1 0.000001449 -0.000000840 0.000000130 38 1 0.000001174 -0.000000904 0.000000055 39 1 0.000000669 -0.000001118 0.000000123 40 1 -0.000001320 -0.000000458 -0.000000032 41 1 -0.000000803 -0.000000201 -0.000000106 42 1 -0.000000327 0.000001603 -0.000000024 43 1 0.000000665 0.000001630 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000074 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 147 229 DE= -3.41D-11 DEPred=-5.89D-12 R= 5.79D+00 Trust test= 5.79D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00319 0.00350 0.00665 0.01076 0.01356 Eigenvalues --- 0.01393 0.01582 0.01628 0.01809 0.01839 Eigenvalues --- 0.01908 0.01962 0.02061 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02443 Eigenvalues --- 0.02491 0.02537 0.02645 0.02690 0.03161 Eigenvalues --- 0.03659 0.04312 0.05083 0.05560 0.05729 Eigenvalues --- 0.05905 0.06284 0.06770 0.07007 0.07470 Eigenvalues --- 0.08241 0.08911 0.09350 0.10655 0.12431 Eigenvalues --- 0.13237 0.15413 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16108 0.16268 Eigenvalues --- 0.16892 0.17636 0.19535 0.21196 0.21549 Eigenvalues --- 0.22018 0.22622 0.22922 0.23694 0.23903 Eigenvalues --- 0.24069 0.24757 0.24847 0.24997 0.25040 Eigenvalues --- 0.25763 0.25988 0.26123 0.27266 0.28047 Eigenvalues --- 0.29744 0.30256 0.31101 0.32378 0.33193 Eigenvalues --- 0.33476 0.33899 0.34461 0.34982 0.35043 Eigenvalues --- 0.35218 0.35343 0.35399 0.35424 0.35461 Eigenvalues --- 0.35549 0.35623 0.35674 0.35931 0.36053 Eigenvalues --- 0.36108 0.36672 0.38234 0.41336 0.42566 Eigenvalues --- 0.42778 0.44424 0.44963 0.45908 0.46639 Eigenvalues --- 0.47564 0.47800 0.48431 0.49938 0.50519 Eigenvalues --- 0.51976 0.52499 0.52882 0.53662 0.54624 Eigenvalues --- 0.56457 0.56964 0.58387 0.60933 0.62514 Eigenvalues --- 0.64415 0.69308 1.28637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.74956911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.19351082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 -0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 -0.00000 0.00000 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3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.992938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678187 5.265777 7.283568 2 9 0 -1.111017 8.030007 3.892799 3 9 0 3.897587 9.709771 3.962299 4 8 0 3.114820 5.645533 4.846762 5 1 0 3.305224 5.419891 3.914581 6 7 0 5.271689 7.433086 0.934572 7 7 0 4.407519 6.016293 2.458067 8 7 0 4.979573 7.079153 3.073171 9 7 0 2.051285 7.512390 8.467069 10 7 0 -0.486795 9.388470 15.400572 11 6 0 4.606361 6.279138 1.178532 12 6 0 5.483537 7.910205 2.148490 13 6 0 4.950067 7.183753 4.521709 14 6 0 3.545548 6.938745 5.042107 15 6 0 2.435120 8.036276 4.933711 16 6 0 1.072691 7.564831 4.587334 17 6 0 0.123246 8.443640 4.216110 18 6 0 0.363705 9.863861 4.398366 19 6 0 1.651386 10.255468 4.347554 20 6 0 2.672412 9.404198 4.442847 21 6 0 3.087084 7.561457 6.294309 22 6 0 2.307764 6.889514 7.353869 23 6 0 1.028147 5.482497 8.855841 24 6 0 1.325797 6.727925 9.335111 25 6 0 0.937908 7.282066 10.646774 26 6 0 0.400850 6.469996 11.652981 27 6 0 0.030695 7.006961 12.875387 28 6 0 0.199833 8.375822 13.111733 29 6 0 0.742300 9.196085 12.116959 30 6 0 1.107097 8.648735 10.896914 31 6 0 -0.179939 8.936385 14.377787 32 1 0 4.258730 5.613543 0.402099 33 1 0 5.981536 8.834236 2.400716 34 1 0 0.846885 6.508618 4.651961 35 1 0 -0.458161 10.489144 4.741385 36 1 0 3.722799 8.338671 6.706017 37 1 0 0.461507 4.693809 9.328497 38 1 0 0.278794 5.404578 11.491284 39 1 0 -0.383065 6.371478 13.650044 40 1 0 0.873969 10.256040 12.302681 41 1 0 1.528085 9.277142 10.121271 42 1 0 5.324962 8.165700 4.797654 43 1 0 5.599277 6.415114 4.949506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854146 4.945044 4.232378 0.000000 5 H 3.744472 5.129948 4.330847 0.977819 0.000000 6 N 7.610534 7.060195 4.029712 4.811721 4.098828 7 N 5.594460 6.047126 4.020513 2.741240 1.921505 8 N 5.649329 6.218617 2.980166 2.945877 2.502912 9 N 2.566544 5.584982 5.341373 4.209856 5.164887 10 N 9.357858 11.604478 12.253984 11.762828 12.730161 11 C 6.846355 6.566674 4.474479 4.010245 3.149163 12 C 6.916842 6.822398 3.007254 4.245024 3.750438 13 C 4.691662 6.152107 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994746 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939588 16 C 3.594711 2.338236 3.601593 2.814480 3.168212 17 C 4.682516 1.341278 3.989130 4.144471 4.399882 18 C 5.585216 2.406954 3.564017 5.056084 5.351211 19 C 5.789466 3.576360 2.343421 4.862340 5.128884 20 C 5.117100 4.062670 1.351057 3.806105 4.068688 21 C 2.869455 4.859098 3.272680 2.401443 3.208893 22 C 1.742937 4.996778 4.688724 2.912801 3.870842 23 C 1.715099 5.974748 7.074623 4.522555 5.441053 24 C 2.543793 6.103461 6.661277 4.951510 5.917029 25 C 3.990563 7.097442 7.702964 6.407600 7.375250 26 C 4.708875 8.058523 9.048198 7.373601 8.331923 27 C 6.083945 9.112465 10.084700 8.707705 9.671472 28 C 6.769447 9.318082 9.958160 9.179399 10.147344 29 C 6.299594 8.510660 8.758892 8.431551 9.386545 30 C 4.982652 7.372956 7.549935 7.046596 8.000636 31 C 8.200849 10.565197 11.211901 10.607807 11.575438 32 H 7.357632 6.845324 5.439166 4.589616 3.644750 33 H 7.422597 7.292284 2.747353 4.936499 4.594800 34 H 3.026727 2.593132 4.475465 2.434418 2.787918 35 H 6.189527 2.682103 4.492988 6.019790 6.367417 36 H 3.735864 5.601361 3.072207 3.328582 4.060266 37 H 2.447283 6.568855 8.109414 5.294507 6.158280 38 H 4.436490 8.158519 9.397657 7.228470 8.158795 39 H 6.782577 9.923934 11.104980 9.500525 10.454101 40 H 7.123270 8.923088 8.888343 9.048144 9.982963 41 H 4.915907 6.878522 6.613217 6.597482 7.520612 42 H 5.280936 6.500692 2.262604 3.352369 3.521168 43 H 4.705716 6.982303 3.837329 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152779 0.000000 10 N 15.692317 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906812 12.360012 14 C 4.482832 2.875964 2.439846 3.780510 11.382387 15 C 4.939947 3.754930 3.294227 3.592548 10.950853 16 C 5.567011 4.248861 4.218092 4.001592 11.076270 17 C 6.188390 5.228549 5.172238 4.759749 11.240865 18 C 6.480343 5.909397 5.551304 4.993164 11.045265 19 C 5.720216 5.397873 4.773872 4.965360 11.291267 20 C 4.790566 4.292767 3.550329 4.489888 11.404059 21 C 5.789280 4.341409 3.766943 2.407524 9.951614 22 C 7.091382 5.398181 5.049643 1.301142 8.877149 23 C 9.195595 7.255109 7.183478 2.306171 7.770790 24 C 9.307866 7.569489 7.258466 1.376669 6.866863 25 C 10.636322 8.983057 8.586949 2.458409 5.391225 26 C 11.812574 10.040203 9.744173 3.736383 4.832167 27 C 13.047324 11.342775 10.980894 4.875604 3.509408 28 C 13.224815 11.694981 11.193747 5.074081 2.595322 29 C 12.193003 10.809214 10.209113 4.227289 3.511381 30 C 10.865997 9.435924 8.869645 2.843751 4.834318 31 C 14.584244 13.101581 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177894 33 H 2.148647 3.228254 2.129892 7.348114 14.530751 34 H 5.852564 4.211135 4.460627 4.124705 11.207359 35 H 7.527450 6.992480 6.631736 5.388794 10.715903 36 H 6.043899 4.889515 4.045174 2.564762 9.716895 37 H 10.054823 8.032607 8.076626 3.348709 7.733641 38 H 11.852764 9.950858 9.786018 4.090291 5.633831 39 H 13.956593 12.179335 11.879770 5.838748 3.489606 40 H 12.511711 11.286179 10.589260 4.860618 3.493034 41 H 10.090122 8.811865 8.149824 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960683 12.152923 43 H 4.154911 2.790451 2.084614 5.115223 12.454152 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615599 1.517734 0.000000 15 C 4.680085 4.131125 2.687285 1.565048 0.000000 16 C 5.075408 5.052010 3.896611 2.591105 1.482717 17 C 5.831833 5.769950 4.997891 3.828725 2.454722 18 C 6.420102 5.923799 5.313465 4.369764 2.813792 19 C 5.880968 5.002152 4.510772 3.882127 2.425414 20 C 4.915478 3.924094 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617469 6.182500 3.884517 2.622742 2.681127 23 C 8.507605 8.410281 6.087728 4.796096 4.887173 24 C 8.803028 8.386424 6.042512 4.837522 4.723844 25 C 10.203482 9.658061 7.322808 6.191119 5.953954 26 C 11.288792 10.873971 8.488808 7.335701 7.193057 27 C 12.581052 12.067131 9.696154 8.585984 8.361277 28 C 12.892435 12.178958 9.888087 8.853127 8.484800 29 C 11.961971 11.113199 8.913059 7.937715 7.470599 30 C 10.597490 9.809871 7.586688 6.568781 6.139914 31 C 14.289505 13.516053 11.248597 10.248158 9.840696 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062495 4.430561 34 H 5.123576 5.452554 4.160394 2.760436 2.221624 35 H 7.487821 6.976949 6.342145 5.359614 3.797977 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279818 9.333729 7.032226 5.737960 5.863563 38 H 11.218091 10.984321 8.576785 7.390348 7.387648 39 H 13.432853 13.002709 10.603235 9.479049 9.310648 40 H 12.389237 11.395554 9.305753 8.417702 7.852786 41 H 9.921512 9.004408 6.888203 5.944423 5.410475 42 H 4.144099 2.666176 1.086697 2.175198 2.895936 43 H 3.901874 3.177166 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725788 4.038868 3.620605 2.644912 22 C 3.104057 4.127101 4.621808 4.560528 3.864021 23 C 4.749553 5.578021 6.285453 6.595024 6.128447 24 C 4.827614 5.531183 5.927155 6.117622 5.736729 25 C 6.067531 6.585315 6.785129 7.002167 6.782379 26 C 7.181462 7.699310 8.009315 8.322434 8.108980 27 C 8.371905 8.778137 8.951685 9.268407 9.156044 28 C 8.607262 8.896211 8.841033 9.080248 9.073080 29 C 7.711381 7.960705 7.756671 7.893820 7.915848 30 C 6.402096 6.755973 6.652841 6.765498 6.684005 31 C 9.965099 10.178133 10.037161 10.281017 10.346873 32 H 5.610219 6.297488 7.014740 6.626637 5.763082 33 H 5.521725 6.145550 6.050683 4.955832 3.930071 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351433 3.677936 2.713043 37 H 5.576284 6.349186 7.144592 7.560269 7.137608 38 H 7.277465 7.885953 8.378658 8.743456 8.450257 39 H 9.256135 9.672090 9.917054 10.284002 10.163946 40 H 8.173657 8.321118 7.930470 7.993023 8.107837 41 H 5.810667 6.126926 5.869553 5.857314 5.793973 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050944 9.467979 10.897944 33 H 5.015764 6.466241 8.799935 8.613843 9.790040 34 H 2.970567 3.095086 4.331096 4.712680 6.045188 35 H 4.853008 5.237629 6.648637 6.199322 6.863525 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741014 2.737982 2.161618 39 H 8.219782 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675346 2.145878 42 H 2.759200 4.155282 6.490846 6.216834 7.364730 43 H 3.071435 4.103666 6.084773 6.131396 7.412074 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924725 13.243896 13.624963 12.745110 11.370414 33 H 11.060655 12.184834 12.180481 11.044723 9.796936 34 H 7.015320 8.278844 8.687512 7.934710 6.606607 35 H 8.041244 8.861522 8.658049 7.583680 6.612691 36 H 6.244977 7.312059 7.310668 6.236733 4.949915 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609169 9.727368 9.769084 8.696822 7.431331 43 H 8.483114 9.704585 9.980998 9.093757 7.780772 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469389 4.163579 0.000000 34 H 10.076711 5.522967 6.069698 0.000000 35 H 9.764666 8.052946 7.048912 4.189956 0.000000 36 H 8.628133 6.888608 4.887033 3.979839 5.095561 37 H 6.626177 9.743993 9.777935 5.031108 7.448040 38 H 4.584320 11.783615 11.265977 6.951114 8.482751 39 H 2.673876 14.058050 13.157534 9.082791 9.814531 40 H 2.675496 13.214886 11.231993 8.519238 7.681283 41 H 4.599064 10.739678 8.923921 6.167829 5.861509 42 H 11.075957 5.193386 2.573586 4.777061 6.232662 43 H 11.342337 4.808170 3.534771 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283905 0.000000 39 H 8.303462 4.712074 2.456257 0.000000 40 H 6.566185 6.320941 4.954723 4.299458 0.000000 41 H 4.166709 4.772109 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825660 10.684830 8.972529 43 H 3.210385 6.966716 8.492560 10.558867 9.547273 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177253 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241877 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914957471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2574005508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000046 0.000028 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2463 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001283 -0.000000200 0.000000096 2 9 -0.000000277 -0.000001756 0.000000013 3 9 -0.000001169 0.000000787 -0.000000052 4 8 0.000000991 0.000000393 0.000000128 5 1 0.000001083 0.000000539 0.000000037 6 7 0.000000010 0.000001386 0.000000046 7 7 0.000000748 0.000001032 0.000000016 8 7 0.000000262 0.000001310 -0.000000023 9 7 0.000000080 0.000000001 -0.000000067 10 7 -0.000000876 -0.000001108 -0.000000016 11 6 0.000000653 0.000001093 -0.000000059 12 6 -0.000000215 0.000001629 -0.000000102 13 6 0.000000221 0.000001381 0.000000042 14 6 0.000000290 0.000000559 0.000000035 15 6 -0.000000210 0.000000223 0.000000072 16 6 0.000000019 -0.000000662 -0.000000009 17 6 -0.000000433 -0.000001191 0.000000008 18 6 -0.000001189 -0.000000892 -0.000000061 19 6 -0.000001351 -0.000000513 -0.000000044 20 6 -0.000000997 0.000000207 -0.000000135 21 6 0.000000021 0.000000511 -0.000000109 22 6 0.000000325 0.000000124 -0.000000013 23 6 0.000001041 -0.000000612 0.000000127 24 6 0.000000446 -0.000000387 0.000000028 25 6 0.000000206 -0.000000563 0.000000017 26 6 0.000000539 -0.000000796 0.000000136 27 6 0.000000361 -0.000001042 -0.000000014 28 6 -0.000000362 -0.000000782 0.000000023 29 6 -0.000000763 -0.000000559 -0.000000111 30 6 -0.000000457 -0.000000287 0.000000052 31 6 -0.000000584 -0.000000990 -0.000000101 32 1 0.000000959 0.000000896 0.000000079 33 1 -0.000000668 0.000001787 -0.000000083 34 1 0.000000539 -0.000000702 0.000000051 35 1 -0.000001533 -0.000001416 -0.000000059 36 1 -0.000000426 0.000000731 -0.000000053 37 1 0.000001543 -0.000000781 0.000000088 38 1 0.000001158 -0.000000789 0.000000106 39 1 0.000000689 -0.000001104 0.000000040 40 1 -0.000001327 -0.000000509 -0.000000078 41 1 -0.000000865 -0.000000241 -0.000000005 42 1 -0.000000308 0.000001534 -0.000000057 43 1 0.000000543 0.000001758 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 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 0.000000110 RMS 0.000000033 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= -5.05D-11 DEPred=-2.99D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00319 0.00350 0.00665 0.01076 0.01356 Eigenvalues --- 0.01393 0.01582 0.01628 0.01809 0.01839 Eigenvalues --- 0.01908 0.01962 0.02061 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02443 Eigenvalues --- 0.02491 0.02537 0.02645 0.02690 0.03161 Eigenvalues --- 0.03659 0.04312 0.05083 0.05560 0.05729 Eigenvalues --- 0.05905 0.06284 0.06770 0.07007 0.07470 Eigenvalues --- 0.08241 0.08911 0.09350 0.10655 0.12431 Eigenvalues --- 0.13237 0.15413 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16108 0.16268 Eigenvalues --- 0.16892 0.17636 0.19535 0.21196 0.21549 Eigenvalues --- 0.22018 0.22622 0.22922 0.23694 0.23903 Eigenvalues --- 0.24069 0.24757 0.24847 0.24997 0.25040 Eigenvalues --- 0.25763 0.25988 0.26123 0.27266 0.28047 Eigenvalues --- 0.29744 0.30256 0.31101 0.32378 0.33193 Eigenvalues --- 0.33476 0.33899 0.34461 0.34982 0.35043 Eigenvalues --- 0.35218 0.35343 0.35399 0.35424 0.35461 Eigenvalues --- 0.35549 0.35623 0.35674 0.35931 0.36053 Eigenvalues --- 0.36108 0.36672 0.38234 0.41336 0.42566 Eigenvalues --- 0.42778 0.44424 0.44963 0.45908 0.46639 Eigenvalues --- 0.47564 0.47800 0.48431 0.49938 0.50519 Eigenvalues --- 0.51976 0.52499 0.52882 0.53662 0.54624 Eigenvalues --- 0.56457 0.56964 0.58387 0.60933 0.62514 Eigenvalues --- 0.64415 0.69308 1.28637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.00026355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.19351142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 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-0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 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=-2.749850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678209 5.265770 7.283574 2 9 0 -1.111021 8.030013 3.892827 3 9 0 3.897585 9.709768 3.962290 4 8 0 3.114822 5.645532 4.846761 5 1 0 3.305220 5.419892 3.914578 6 7 0 5.271685 7.433084 0.934565 7 7 0 4.407510 6.016294 2.458062 8 7 0 4.979570 7.079153 3.073165 9 7 0 2.051289 7.512390 8.467068 10 7 0 -0.486820 9.388476 15.400559 11 6 0 4.606352 6.279138 1.178526 12 6 0 5.483537 7.910201 2.148483 13 6 0 4.950068 7.183752 4.521703 14 6 0 3.545551 6.938744 5.042105 15 6 0 2.435124 8.036276 4.933715 16 6 0 1.072692 7.564833 4.587346 17 6 0 0.123245 8.443644 4.216129 18 6 0 0.363708 9.863865 4.398385 19 6 0 1.651389 10.255469 4.347564 20 6 0 2.672414 9.404198 4.442849 21 6 0 3.087092 7.561456 6.294309 22 6 0 2.307774 6.889511 7.353870 23 6 0 1.028165 5.482490 8.855846 24 6 0 1.325806 6.727922 9.335112 25 6 0 0.937910 7.282065 10.646773 26 6 0 0.400846 6.469997 11.652977 27 6 0 0.030685 7.006963 12.875380 28 6 0 0.199822 8.375825 13.111725 29 6 0 0.742294 9.196086 12.116954 30 6 0 1.107098 8.648735 10.896911 31 6 0 -0.179957 8.936389 14.377776 32 1 0 4.258716 5.613545 0.402094 33 1 0 5.981540 8.834230 2.400708 34 1 0 0.846885 6.508621 4.651973 35 1 0 -0.458155 10.489149 4.741411 36 1 0 3.722810 8.338668 6.706016 37 1 0 0.461531 4.693800 9.328504 38 1 0 0.278791 5.404578 11.491282 39 1 0 -0.383079 6.371482 13.650036 40 1 0 0.873963 10.256041 12.302674 41 1 0 1.528090 9.277141 10.121270 42 1 0 5.324964 8.165698 4.797647 43 1 0 5.599279 6.415113 4.949499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188257 0.000000 3 F 5.975423 5.283232 0.000000 4 O 2.854143 4.945046 4.232377 0.000000 5 H 3.744470 5.129951 4.330844 0.977819 0.000000 6 N 7.610534 7.060210 4.029709 4.811722 4.098829 7 N 5.594456 6.047132 4.020506 2.741239 1.921504 8 N 5.649326 6.218624 2.980163 2.945878 2.502912 9 N 2.566544 5.584964 5.341377 4.209855 5.164886 10 N 9.357857 11.604437 12.253989 11.762827 12.730160 11 C 6.846353 6.566685 4.474473 4.010245 3.149164 12 C 6.916841 6.822410 3.007254 4.245025 3.750439 13 C 4.691657 6.152109 2.793102 2.416591 2.487032 14 C 3.363033 4.918879 2.994746 1.376983 1.906826 15 C 3.710857 3.695758 2.425497 2.487007 2.939587 16 C 3.594717 2.338236 3.601592 2.814482 3.168213 17 C 4.682522 1.341278 3.989129 4.144473 4.399884 18 C 5.585223 2.406954 3.564017 5.056086 5.351211 19 C 5.789471 3.576359 2.343421 4.862340 5.128883 20 C 5.117104 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859096 3.272684 2.401443 3.208893 22 C 1.742937 4.996772 4.688728 2.912801 3.870841 23 C 1.715099 5.974743 7.074627 4.522553 5.441050 24 C 2.543793 6.103444 6.661282 4.951509 5.917027 25 C 3.990563 7.097417 7.702969 6.407599 7.375248 26 C 4.708875 8.058494 9.048203 7.373601 8.331922 27 C 6.083945 9.112431 10.084704 8.707705 9.671471 28 C 6.769447 9.318046 9.958164 9.179399 10.147342 29 C 6.299594 8.510627 8.758897 8.431550 9.386543 30 C 4.982652 7.372928 7.549940 7.046595 8.000634 31 C 8.200849 10.565158 11.211906 10.607807 11.575436 32 H 7.357631 6.845335 5.439159 4.589616 3.644749 33 H 7.422597 7.292298 2.747357 4.936501 4.594801 34 H 3.026731 2.593132 4.475464 2.434420 2.787920 35 H 6.189534 2.682103 4.492988 6.019791 6.367418 36 H 3.735862 5.601359 3.072214 3.328582 4.060266 37 H 2.447283 6.568853 8.109418 5.294504 6.158277 38 H 4.436490 8.158493 9.397662 7.228471 8.158796 39 H 6.782577 9.923899 11.104985 9.500525 10.454101 40 H 7.123271 8.923054 8.888348 9.048143 9.982961 41 H 4.915908 6.878498 6.613222 6.597480 7.520610 42 H 5.280931 6.500693 2.262605 3.352369 3.521168 43 H 4.705708 6.982305 3.837329 2.602948 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192425 6.625574 6.152781 0.000000 10 N 15.692320 14.241991 13.681339 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423184 12 C 1.321408 2.200126 1.341515 7.201603 14.609859 13 C 3.610147 2.432271 1.452609 4.906814 12.360019 14 C 4.482833 2.875963 2.439846 3.780510 11.382388 15 C 4.939952 3.754929 3.294228 3.592543 10.950845 16 C 5.567020 4.248863 4.218096 4.001581 11.076250 17 C 6.188403 5.228552 5.172243 4.759734 11.240834 18 C 6.480354 5.909399 5.551308 4.993150 11.045235 19 C 5.720224 5.397872 4.773873 4.965352 11.291250 20 C 4.790569 4.292765 3.550329 4.489886 11.404053 21 C 5.789282 4.341408 3.766943 2.407524 9.951614 22 C 7.091383 5.398179 5.049643 1.301142 8.877149 23 C 9.195595 7.255106 7.183476 2.306171 7.770789 24 C 9.307868 7.569487 7.258466 1.376669 6.866863 25 C 10.636324 8.983055 8.586951 2.458409 5.391225 26 C 11.812576 10.040203 9.744176 3.736384 4.832167 27 C 13.047326 11.342775 10.980897 4.875604 3.509407 28 C 13.224817 11.694981 11.193750 5.074081 2.595322 29 C 12.193005 10.809213 10.209115 4.227289 3.511381 30 C 10.865999 9.435923 8.869647 2.843750 4.834318 31 C 14.584247 13.101580 12.564405 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177891 33 H 2.148647 3.228254 2.129892 7.348119 14.530760 34 H 5.852573 4.211139 4.460631 4.124693 11.207338 35 H 7.527461 6.992482 6.631740 5.388778 10.715864 36 H 6.043901 4.889514 4.045174 2.564765 9.716901 37 H 10.054823 8.032604 8.076624 3.348709 7.733641 38 H 11.852767 9.950858 9.786021 4.090292 5.633830 39 H 13.956596 12.179335 11.879773 5.838749 3.489605 40 H 12.511713 11.286178 10.589262 4.860617 3.493034 41 H 10.090123 8.811863 8.149825 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960686 12.152932 43 H 4.154910 2.790453 2.084614 5.115226 12.454162 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615601 1.517734 0.000000 15 C 4.680087 4.131130 2.687285 1.565047 0.000000 16 C 5.075414 5.052018 3.896612 2.591105 1.482718 17 C 5.831841 5.769961 4.997892 3.828725 2.454723 18 C 6.420109 5.923809 5.313466 4.369764 2.813792 19 C 5.880970 5.002159 4.510771 3.882126 2.425414 20 C 4.915478 3.924099 3.181872 2.683271 1.472572 21 C 5.488509 4.801296 2.599130 1.471724 1.581687 22 C 6.617469 6.182502 3.884516 2.622742 2.681126 23 C 8.507604 8.410282 6.087726 4.796095 4.887173 24 C 8.803027 8.386426 6.042513 4.837522 4.723840 25 C 10.203481 9.658064 7.322811 6.191119 5.953949 26 C 11.288793 10.873975 8.488812 7.335702 7.193052 27 C 12.581052 12.067136 9.696160 8.585985 8.361271 28 C 12.892434 12.178963 9.888092 8.853128 8.484793 29 C 11.961970 11.113204 8.913063 7.937716 7.470592 30 C 10.597490 9.809875 7.586691 6.568781 6.139908 31 C 14.289505 13.516059 11.248603 10.248159 9.840688 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878651 4.062498 4.430567 34 H 5.123582 5.452562 4.160395 2.760436 2.221624 35 H 7.487829 6.976958 6.342145 5.359613 3.797977 36 H 5.964516 4.904574 2.758843 2.181698 2.211476 37 H 9.279816 9.333728 7.032223 5.737958 5.863564 38 H 11.218092 10.984326 8.576790 7.390349 7.387644 39 H 13.432853 13.002714 10.603241 9.479051 9.310642 40 H 12.389236 11.395558 9.305757 8.417702 7.852779 41 H 9.921511 9.004411 6.888204 5.944423 5.410469 42 H 4.144098 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177165 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373860 1.346870 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725786 4.038866 3.620603 2.644913 22 C 3.104053 4.127096 4.621804 4.560525 3.864021 23 C 4.749550 5.578018 6.285452 6.595024 6.128449 24 C 4.827605 5.531170 5.927145 6.117616 5.736728 25 C 6.067518 6.585296 6.785112 7.002158 6.782376 26 C 7.181447 7.699289 8.009296 8.322423 8.108977 27 C 8.371888 8.778112 8.951662 9.268394 9.156039 28 C 8.607244 8.896184 8.841008 9.080234 9.073075 29 C 7.711365 7.960680 7.756646 7.893806 7.915842 30 C 6.402081 6.755952 6.652820 6.765486 6.684001 31 C 9.965080 10.178104 10.037133 10.281000 10.346867 32 H 5.610224 6.297495 7.014746 6.626639 5.763081 33 H 5.521734 6.145563 6.050695 4.955843 3.930079 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378062 4.351432 3.677936 2.713045 37 H 5.576283 6.349184 7.144593 7.560270 7.137610 38 H 7.277452 7.885934 8.378641 8.743447 8.450254 39 H 9.256118 9.672064 9.917030 10.283988 10.163942 40 H 8.173640 8.321092 7.930445 7.993008 8.107831 41 H 5.810654 6.126907 5.869535 5.857304 5.793970 42 H 4.299661 5.241498 5.259016 4.250279 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413121 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315478 7.332220 9.050942 9.467978 10.897942 33 H 5.015767 6.466244 8.799937 8.613847 9.790046 34 H 2.970565 3.095080 4.331091 4.712668 6.045173 35 H 4.853005 5.237624 6.648636 6.199309 6.863503 36 H 1.085218 2.126522 4.476676 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841484 2.741013 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216836 7.364735 43 H 3.071433 4.103664 6.084769 6.131397 7.412078 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243894 13.624960 12.745107 11.370412 33 H 11.060661 12.184841 12.180489 11.044731 9.796942 34 H 7.015304 8.278825 8.687493 7.934692 6.606591 35 H 8.041220 8.861492 8.658016 7.583648 6.612664 36 H 6.244982 7.312064 7.310673 6.236737 4.949919 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609175 9.727375 9.769091 8.696828 7.431335 43 H 8.483121 9.704593 9.981006 9.093763 7.780776 31 32 33 34 35 31 C 0.000000 32 H 15.035385 0.000000 33 H 13.469397 4.163579 0.000000 34 H 10.076691 5.522973 6.069707 0.000000 35 H 9.764630 8.052953 7.048924 4.189956 0.000000 36 H 8.628138 6.888608 4.887036 3.979838 5.095558 37 H 6.626177 9.743990 9.777936 5.031104 7.448041 38 H 4.584320 11.783614 11.265984 6.951099 8.482730 39 H 2.673876 14.058048 13.157542 9.082772 9.814501 40 H 2.675496 13.214883 11.232000 8.519220 7.681249 41 H 4.599064 10.739675 8.923926 6.167815 5.861485 42 H 11.075965 5.193386 2.573586 4.777062 6.232660 43 H 11.342346 4.808171 3.534768 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585508 2.283902 0.000000 39 H 8.303467 4.712072 2.456256 0.000000 40 H 6.566189 6.320943 4.954723 4.299458 0.000000 41 H 4.166712 4.772111 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825667 10.684838 8.972534 43 H 3.210382 6.966711 8.492567 10.558876 9.547279 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177256 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241882 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2917891898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2576939900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000015 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2683 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2547 1766. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001098 -0.000000293 0.000000059 2 9 -0.000000149 -0.000001763 0.000000021 3 9 -0.000000992 0.000000834 -0.000000085 4 8 0.000000967 0.000000409 0.000000070 5 1 0.000001108 0.000000509 0.000000043 6 7 0.000000004 0.000001447 -0.000000017 7 7 0.000000817 0.000000971 0.000000016 8 7 0.000000213 0.000001355 0.000000009 9 7 0.000000104 -0.000000038 0.000000177 10 7 -0.000000806 -0.000001122 -0.000000040 11 6 0.000000629 0.000001068 0.000000023 12 6 -0.000000219 0.000001577 -0.000000049 13 6 0.000000198 0.000001353 -0.000000057 14 6 0.000000389 0.000000627 -0.000000052 15 6 -0.000000232 -0.000000020 0.000000019 16 6 -0.000000025 -0.000000674 0.000000036 17 6 -0.000000650 -0.000001042 -0.000000087 18 6 -0.000001141 -0.000001016 -0.000000043 19 6 -0.000001450 -0.000000392 -0.000000076 20 6 -0.000001047 0.000000323 -0.000000046 21 6 0.000000014 0.000000456 -0.000000010 22 6 0.000000306 0.000000065 0.000000047 23 6 0.000001092 -0.000000467 0.000000058 24 6 0.000000480 -0.000000350 -0.000000024 25 6 0.000000184 -0.000000530 0.000000010 26 6 0.000000626 -0.000000741 0.000000012 27 6 0.000000367 -0.000000950 0.000000041 28 6 -0.000000330 -0.000000847 -0.000000046 29 6 -0.000000770 -0.000000552 -0.000000062 30 6 -0.000000520 -0.000000459 -0.000000035 31 6 -0.000000681 -0.000000940 0.000000065 32 1 0.000000970 0.000000872 0.000000034 33 1 -0.000000699 0.000001840 -0.000000072 34 1 0.000000536 -0.000000788 0.000000046 35 1 -0.000001506 -0.000001425 -0.000000093 36 1 -0.000000352 0.000000858 -0.000000017 37 1 0.000001515 -0.000000787 0.000000080 38 1 0.000001164 -0.000000830 0.000000092 39 1 0.000000700 -0.000001111 0.000000077 40 1 -0.000001324 -0.000000492 -0.000000061 41 1 -0.000000860 -0.000000222 -0.000000052 42 1 -0.000000312 0.000001587 -0.000000033 43 1 0.000000582 0.000001700 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 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 0.000000156 RMS 0.000000047 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 147 231 DE= -1.46D-11 DEPred=-2.75D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00347 0.00366 0.00670 0.01077 0.01356 Eigenvalues --- 0.01390 0.01582 0.01630 0.01810 0.01839 Eigenvalues --- 0.01908 0.01962 0.02061 0.02092 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02440 Eigenvalues --- 0.02493 0.02537 0.02644 0.02689 0.03175 Eigenvalues --- 0.03661 0.04352 0.05083 0.05556 0.05729 Eigenvalues --- 0.05906 0.06284 0.06775 0.07008 0.07471 Eigenvalues --- 0.08240 0.08902 0.09346 0.10643 0.12420 Eigenvalues --- 0.13238 0.15410 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16107 0.16266 Eigenvalues --- 0.16885 0.17635 0.19533 0.21191 0.21532 Eigenvalues --- 0.22018 0.22626 0.22921 0.23695 0.23902 Eigenvalues --- 0.24073 0.24756 0.24847 0.24994 0.25039 Eigenvalues --- 0.25773 0.25988 0.26097 0.27265 0.28047 Eigenvalues --- 0.29720 0.30252 0.31100 0.32355 0.33196 Eigenvalues --- 0.33465 0.33899 0.34454 0.34982 0.35042 Eigenvalues --- 0.35219 0.35343 0.35400 0.35424 0.35461 Eigenvalues --- 0.35546 0.35624 0.35674 0.35926 0.36053 Eigenvalues --- 0.36104 0.36675 0.38202 0.41329 0.42566 Eigenvalues --- 0.42777 0.44425 0.44925 0.45908 0.46638 Eigenvalues --- 0.47556 0.47796 0.48431 0.49915 0.50519 Eigenvalues --- 0.51981 0.52466 0.52888 0.53595 0.54624 Eigenvalues --- 0.56347 0.56894 0.58383 0.60765 0.62154 Eigenvalues --- 0.64391 0.69240 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.23708107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47382304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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-0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 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 0.000025 0.000004 NO Predicted change in Energy=-1.412427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678162 5.265786 7.283561 2 9 0 -1.111012 8.029998 3.892762 3 9 0 3.897589 9.709774 3.962309 4 8 0 3.114819 5.645534 4.846765 5 1 0 3.305228 5.419890 3.914586 6 7 0 5.271693 7.433088 0.934580 7 7 0 4.407529 6.016290 2.458075 8 7 0 4.979576 7.079154 3.073180 9 7 0 2.051279 7.512392 8.467070 10 7 0 -0.486764 9.388460 15.400589 11 6 0 4.606372 6.279135 1.178540 12 6 0 5.483536 7.910208 2.148499 13 6 0 4.950066 7.183755 4.521717 14 6 0 3.545545 6.938746 5.042110 15 6 0 2.435116 8.036276 4.933707 16 6 0 1.072690 7.564828 4.587319 17 6 0 0.123247 8.443635 4.216083 18 6 0 0.363702 9.863857 4.398338 19 6 0 1.651382 10.255467 4.347538 20 6 0 2.672408 9.404199 4.442843 21 6 0 3.087073 7.561461 6.294308 22 6 0 2.307751 6.889518 7.353867 23 6 0 1.028126 5.482505 8.855836 24 6 0 1.325787 6.727929 9.335110 25 6 0 0.937905 7.282067 10.646777 26 6 0 0.400853 6.469995 11.652985 27 6 0 0.030707 7.006957 12.875395 28 6 0 0.199847 8.375817 13.111743 29 6 0 0.742308 9.196082 12.116968 30 6 0 1.107097 8.648735 10.896919 31 6 0 -0.179916 8.936377 14.377801 32 1 0 4.258745 5.613538 0.402107 33 1 0 5.981529 8.834242 2.400725 34 1 0 0.846886 6.508615 4.651946 35 1 0 -0.458170 10.489139 4.741347 36 1 0 3.722786 8.338676 6.706017 37 1 0 0.461481 4.693820 9.328490 38 1 0 0.278797 5.404577 11.491287 39 1 0 -0.383048 6.371473 13.650053 40 1 0 0.873980 10.256037 12.302691 41 1 0 1.528081 9.277144 10.121275 42 1 0 5.324959 8.165702 4.797663 43 1 0 5.599274 6.415116 4.949517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188244 0.000000 3 F 5.975416 5.283234 0.000000 4 O 2.854148 4.945042 4.232380 0.000000 5 H 3.744474 5.129943 4.330851 0.977819 0.000000 6 N 7.610533 7.060174 4.029716 4.811719 4.098827 7 N 5.594462 6.047119 4.020521 2.741240 1.921505 8 N 5.649332 6.218608 2.980170 2.945877 2.502911 9 N 2.566544 5.585006 5.341368 4.209855 5.164888 10 N 9.357858 11.604533 12.253981 11.762827 12.730162 11 C 6.846355 6.566658 4.474487 4.010244 3.149163 12 C 6.916842 6.822381 3.007254 4.245022 3.750437 13 C 4.691667 6.152104 2.793102 2.416591 2.487030 14 C 3.363037 4.918877 2.994745 1.376983 1.906826 15 C 3.710850 3.695758 2.425497 2.487007 2.939588 16 C 3.594706 2.338236 3.601594 2.814479 3.168210 17 C 4.682510 1.341278 3.989131 4.144470 4.399879 18 C 5.585210 2.406954 3.564017 5.056083 5.351209 19 C 5.789461 3.576361 2.343421 4.862340 5.128884 20 C 5.117095 4.062670 1.351057 3.806106 4.068689 21 C 2.869455 4.859102 3.272675 2.401442 3.208893 22 C 1.742937 4.996787 4.688719 2.912802 3.870842 23 C 1.715099 5.974758 7.074618 4.522556 5.441054 24 C 2.543793 6.103485 6.661273 4.951510 5.917029 25 C 3.990563 7.097477 7.702960 6.407599 7.375250 26 C 4.708875 8.058561 9.048194 7.373599 8.331922 27 C 6.083945 9.112509 10.084696 8.707704 9.671472 28 C 6.769447 9.318130 9.958156 9.179399 10.147344 29 C 6.299593 8.510706 8.758889 8.431551 9.386547 30 C 4.982652 7.372995 7.549931 7.046597 8.000637 31 C 8.200850 10.565250 11.211898 10.607807 11.575438 32 H 7.357632 6.845308 5.439175 4.589616 3.644750 33 H 7.422596 7.292265 2.747346 4.936497 4.594798 34 H 3.026721 2.593131 4.475467 2.434416 2.787915 35 H 6.189522 2.682102 4.492988 6.019790 6.367415 36 H 3.735866 5.601365 3.072198 3.328582 4.060266 37 H 2.447283 6.568863 8.109410 5.294509 6.158282 38 H 4.436490 8.158552 9.397653 7.228468 8.158794 39 H 6.782577 9.923979 11.104976 9.500523 10.454100 40 H 7.123270 8.923136 8.888340 9.048145 9.982965 41 H 4.915907 6.878558 6.613213 6.597483 7.520615 42 H 5.280940 6.500691 2.262601 3.352369 3.521168 43 H 4.705724 6.982301 3.837328 2.602947 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625576 6.152777 0.000000 10 N 15.692314 14.241991 13.681330 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423185 12 C 1.321408 2.200126 1.341515 7.201596 14.609847 13 C 3.610147 2.432270 1.452609 4.906809 12.360004 14 C 4.482829 2.875965 2.439845 3.780509 11.382386 15 C 4.939941 3.754931 3.294226 3.592553 10.950864 16 C 5.566999 4.248859 4.218087 4.001606 11.076296 17 C 6.188373 5.228544 5.172231 4.759770 11.240907 18 C 6.480327 5.909394 5.551298 4.993183 11.045308 19 C 5.720205 5.397873 4.773869 4.965372 11.291294 20 C 4.790560 4.292770 3.550329 4.489893 11.404070 21 C 5.789277 4.341410 3.766943 2.407524 9.951613 22 C 7.091379 5.398182 5.049643 1.301142 8.877149 23 C 9.195593 7.255111 7.183479 2.306171 7.770790 24 C 9.307864 7.569490 7.258465 1.376669 6.866863 25 C 10.636319 8.983057 8.586947 2.458409 5.391225 26 C 11.812570 10.040202 9.744169 3.736382 4.832168 27 C 13.047320 11.342775 10.980890 4.875603 3.509408 28 C 13.224812 11.694981 11.193744 5.074080 2.595323 29 C 12.193001 10.809215 10.209110 4.227289 3.511381 30 C 10.865995 9.435926 8.869644 2.843751 4.834318 31 C 14.584241 13.101581 12.564398 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177897 33 H 2.148647 3.228254 2.129892 7.348109 14.530742 34 H 5.852553 4.211132 4.460622 4.124718 11.207384 35 H 7.527433 6.992477 6.631731 5.388818 10.715958 36 H 6.043897 4.889516 4.045173 2.564758 9.716889 37 H 10.054822 8.032610 8.076628 3.348709 7.733641 38 H 11.852760 9.950856 9.786013 4.090289 5.633832 39 H 13.956589 12.179333 11.879765 5.838747 3.489606 40 H 12.511709 11.286181 10.589258 4.860618 3.493034 41 H 10.090120 8.811868 8.149824 2.474769 5.651827 42 H 3.932298 3.306860 2.067297 4.960679 12.152914 43 H 4.154912 2.790448 2.084614 5.115219 12.454138 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615596 1.517734 0.000000 15 C 4.680083 4.131119 2.687285 1.565048 0.000000 16 C 5.075401 5.052000 3.896609 2.591105 1.482717 17 C 5.831821 5.769936 4.997889 3.828725 2.454722 18 C 6.420092 5.923785 5.313465 4.369764 2.813792 19 C 5.880963 5.002141 4.510772 3.882128 2.425415 20 C 4.915477 3.924088 3.181873 2.683271 1.472572 21 C 5.488507 4.801291 2.599131 1.471724 1.581687 22 C 6.617468 6.182498 3.884517 2.622742 2.681129 23 C 8.507605 8.410280 6.087730 4.796097 4.887174 24 C 8.803028 8.386421 6.042510 4.837522 4.723848 25 C 10.203482 9.658057 7.322804 6.191118 5.953960 26 C 11.288791 10.873966 8.488802 7.335699 7.193063 27 C 12.581051 12.067125 9.696148 8.585982 8.361285 28 C 12.892435 12.178953 9.888080 8.853126 8.484809 29 C 11.961972 11.113195 8.913053 7.937715 7.470609 30 C 10.597491 9.809868 7.586684 6.568781 6.139922 31 C 14.289506 13.516048 11.248590 10.248157 9.840706 32 H 1.080144 3.134436 4.462588 4.877956 5.452584 33 H 3.148550 1.079562 2.878652 4.062492 4.430553 34 H 5.123568 5.452544 4.160392 2.760435 2.221624 35 H 7.487810 6.976935 6.342146 5.359615 3.797978 36 H 5.964515 4.904570 2.758845 2.181698 2.211476 37 H 9.279819 9.333728 7.032229 5.737962 5.863563 38 H 11.218088 10.984315 8.576778 7.390345 7.387652 39 H 13.432851 13.002703 10.603227 9.479047 9.310656 40 H 12.389239 11.395550 9.305748 8.417703 7.852797 41 H 9.921514 9.004405 6.888200 5.944425 5.410483 42 H 4.144099 2.666176 1.086697 2.175199 2.895938 43 H 3.901873 3.177169 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725791 4.038871 3.620607 2.644911 22 C 3.104063 4.127108 4.621815 4.560531 3.864021 23 C 4.749557 5.578028 6.285459 6.595026 6.128446 24 C 4.827627 5.531201 5.927172 6.117632 5.736732 25 C 6.067549 6.585342 6.785156 7.002183 6.782385 26 C 7.181480 7.699339 8.009343 8.322450 8.108986 27 C 8.371926 8.778171 8.951718 9.268428 9.156052 28 C 8.607285 8.896248 8.841071 9.080271 9.073090 29 C 7.711404 7.960741 7.756708 7.893843 7.915857 30 C 6.402116 6.756004 6.652872 6.765518 6.684012 31 C 9.965124 10.178173 10.037201 10.281042 10.346884 32 H 5.610212 6.297476 7.014730 6.626633 5.763082 33 H 5.521713 6.145533 6.050666 4.955818 3.930061 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378067 4.351437 3.677937 2.713040 37 H 5.576286 6.349190 7.144595 7.560269 7.137606 38 H 7.277480 7.885978 8.378681 8.743470 8.450261 39 H 9.256156 9.672124 9.917087 10.284022 10.163954 40 H 8.173680 8.321155 7.930510 7.993048 8.107847 41 H 5.810686 6.126955 5.869584 5.857334 5.793981 42 H 4.299661 5.241498 5.259018 4.250282 2.948864 43 H 4.684335 5.885550 6.293555 5.540445 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721723 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050945 9.467980 10.897946 33 H 5.015759 6.466237 8.799933 8.613838 9.790034 34 H 2.970569 3.095092 4.331102 4.712693 6.045206 35 H 4.853013 5.237638 6.648645 6.199344 6.863559 36 H 1.085218 2.126521 4.476676 3.905412 4.939794 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654666 3.404962 40 H 6.946883 6.154674 5.889922 4.632301 3.404502 41 H 4.474338 3.737271 4.031201 2.675346 2.145878 42 H 2.759201 4.155282 6.490847 6.216832 7.364726 43 H 3.071437 4.103667 6.084775 6.131392 7.412067 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243897 13.624965 12.745113 11.370417 33 H 11.060648 12.184825 12.180473 11.044716 9.796929 34 H 7.015339 8.278865 8.687535 7.934732 6.606627 35 H 8.041279 8.861564 8.658097 7.583728 6.612731 36 H 6.244973 7.312054 7.310663 6.236728 4.949911 37 H 2.926047 4.256372 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609162 9.727361 9.769076 8.696815 7.431326 43 H 8.483105 9.704574 9.980987 9.093748 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035391 0.000000 33 H 13.469380 4.163579 0.000000 34 H 10.076736 5.522959 6.069687 0.000000 35 H 9.764719 8.052935 7.048895 4.189956 0.000000 36 H 8.628128 6.888607 4.887029 3.979841 5.095567 37 H 6.626177 9.743993 9.777933 5.031112 7.448044 38 H 4.584320 11.783614 11.265970 6.951130 8.482781 39 H 2.673876 14.058050 13.157525 9.082812 9.814574 40 H 2.675496 13.214890 11.231986 8.519261 7.681334 41 H 4.599064 10.739681 8.923915 6.167847 5.861548 42 H 11.075948 5.193386 2.573586 4.777061 6.232665 43 H 11.342325 4.808168 3.534775 4.762614 7.302988 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303457 4.712075 2.456257 0.000000 40 H 6.566180 6.320940 4.954723 4.299458 0.000000 41 H 4.166706 4.772107 4.293532 4.954555 2.478842 42 H 2.497738 7.499052 8.825653 10.684822 8.972523 43 H 3.210387 6.966720 8.492551 10.558855 9.547264 41 42 43 41 H 0.000000 42 H 6.632679 0.000000 43 H 7.177249 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241871 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2910835476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2569883575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000032 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3310 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2148 416. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001424 -0.000000105 0.000000161 2 9 -0.000000296 -0.000001719 0.000000067 3 9 -0.000001364 0.000000718 -0.000000067 4 8 0.000001029 0.000000405 0.000000097 5 1 0.000001059 0.000000557 0.000000084 6 7 0.000000027 0.000001368 0.000000039 7 7 0.000000687 0.000001141 0.000000018 8 7 0.000000270 0.000001269 -0.000000046 9 7 0.000000102 0.000000091 -0.000000316 10 7 -0.000000954 -0.000001077 0.000000027 11 6 0.000000617 0.000001078 -0.000000072 12 6 -0.000000152 0.000001611 -0.000000058 13 6 0.000000232 0.000001413 0.000000042 14 6 0.000000215 0.000000499 0.000000062 15 6 -0.000000187 0.000000413 0.000000024 16 6 0.000000152 -0.000000694 -0.000000004 17 6 -0.000000494 -0.000001316 0.000000018 18 6 -0.000001325 -0.000000863 -0.000000024 19 6 -0.000001150 -0.000000461 -0.000000047 20 6 -0.000000849 0.000000090 -0.000000173 21 6 -0.000000018 0.000000489 -0.000000059 22 6 0.000000350 0.000000129 -0.000000107 23 6 0.000001041 -0.000000742 0.000000120 24 6 0.000000373 -0.000000467 0.000000113 25 6 0.000000219 -0.000000552 0.000000044 26 6 0.000000476 -0.000000856 0.000000268 27 6 0.000000349 -0.000000898 0.000000004 28 6 -0.000000419 -0.000000717 0.000000139 29 6 -0.000000831 -0.000000644 0.000000011 30 6 -0.000000416 -0.000000143 0.000000130 31 6 -0.000000445 -0.000001135 -0.000000434 32 1 0.000000939 0.000000910 0.000000085 33 1 -0.000000645 0.000001760 -0.000000091 34 1 0.000000533 -0.000000628 0.000000048 35 1 -0.000001560 -0.000001402 -0.000000023 36 1 -0.000000448 0.000000670 -0.000000071 37 1 0.000001551 -0.000000793 0.000000114 38 1 0.000001160 -0.000000793 0.000000090 39 1 0.000000687 -0.000001096 -0.000000019 40 1 -0.000001324 -0.000000549 -0.000000114 41 1 -0.000000839 -0.000000246 -0.000000014 42 1 -0.000000309 0.000001506 -0.000000070 43 1 0.000000531 0.000001778 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 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 0.000000384 RMS 0.000000108 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.32D-11 DEPred=-1.41D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00347 0.00366 0.00670 0.01077 0.01356 Eigenvalues --- 0.01390 0.01582 0.01630 0.01810 0.01839 Eigenvalues --- 0.01908 0.01962 0.02061 0.02092 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02440 Eigenvalues --- 0.02493 0.02537 0.02644 0.02689 0.03175 Eigenvalues --- 0.03661 0.04352 0.05083 0.05556 0.05729 Eigenvalues --- 0.05906 0.06284 0.06775 0.07008 0.07471 Eigenvalues --- 0.08240 0.08902 0.09346 0.10643 0.12420 Eigenvalues --- 0.13238 0.15410 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16107 0.16266 Eigenvalues --- 0.16885 0.17635 0.19533 0.21191 0.21532 Eigenvalues --- 0.22018 0.22626 0.22921 0.23695 0.23902 Eigenvalues --- 0.24073 0.24756 0.24847 0.24994 0.25039 Eigenvalues --- 0.25773 0.25988 0.26097 0.27265 0.28047 Eigenvalues --- 0.29720 0.30252 0.31100 0.32355 0.33196 Eigenvalues --- 0.33465 0.33899 0.34454 0.34982 0.35042 Eigenvalues --- 0.35219 0.35343 0.35400 0.35424 0.35461 Eigenvalues --- 0.35546 0.35624 0.35674 0.35926 0.36053 Eigenvalues --- 0.36104 0.36675 0.38202 0.41329 0.42566 Eigenvalues --- 0.42777 0.44425 0.44925 0.45908 0.46638 Eigenvalues --- 0.47556 0.47796 0.48431 0.49915 0.50519 Eigenvalues --- 0.51981 0.52466 0.52888 0.53595 0.54624 Eigenvalues --- 0.56347 0.56894 0.58383 0.60765 0.62154 Eigenvalues --- 0.64391 0.69240 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.08715052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47382357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 -0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 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0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 -0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87743 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10796 A26 2.03215 -0.00000 0.00000 0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 0.00000 0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 0.00000 -0.00001 -0.00001 2.07631 A30 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A36 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 0.00000 -0.00000 -0.00000 2.02417 A38 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00001 0.00001 2.14603 A41 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 0.00000 0.00000 -0.00000 -0.00000 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0.00005 1.24685 D78 -1.90956 0.00000 0.00000 0.00004 0.00004 -1.90952 D79 -2.69607 0.00000 0.00000 0.00005 0.00005 -2.69602 D80 0.43076 0.00000 0.00000 0.00005 0.00005 0.43080 D81 0.00909 -0.00000 0.00000 -0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 0.00000 0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01050 D85 -2.95241 -0.00000 0.00000 -0.00004 -0.00004 -2.95245 D86 0.18990 -0.00000 0.00000 -0.00003 -0.00003 0.18987 D87 0.20054 -0.00000 0.00000 -0.00004 -0.00004 0.20051 D88 -2.94033 0.00000 0.00000 -0.00003 -0.00003 -2.94036 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.697990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678263 5.265751 7.283589 2 9 0 -1.111032 8.030031 3.892907 3 9 0 3.897581 9.709760 3.962263 4 8 0 3.114827 5.645530 4.846755 5 1 0 3.305213 5.419895 3.914569 6 7 0 5.271674 7.433080 0.934546 7 7 0 4.407489 6.016300 2.458045 8 7 0 4.979564 7.079151 3.073147 9 7 0 2.051304 7.512386 8.467066 10 7 0 -0.486887 9.388495 15.400521 11 6 0 4.606329 6.279142 1.178509 12 6 0 5.483537 7.910194 2.148463 13 6 0 4.950072 7.183749 4.521686 14 6 0 3.545559 6.938740 5.042099 15 6 0 2.435134 8.036275 4.933726 16 6 0 1.072694 7.564839 4.587378 17 6 0 0.123242 8.443654 4.216186 18 6 0 0.363714 9.863875 4.398444 19 6 0 1.651397 10.255470 4.347596 20 6 0 2.672421 9.404197 4.442856 21 6 0 3.087115 7.561449 6.294310 22 6 0 2.307802 6.889503 7.353874 23 6 0 1.028210 5.482473 8.855856 24 6 0 1.325828 6.727914 9.335113 25 6 0 0.937915 7.282063 10.646767 26 6 0 0.400838 6.469999 11.652968 27 6 0 0.030660 7.006971 12.875364 28 6 0 0.199791 8.375834 13.111704 29 6 0 0.742277 9.196091 12.116936 30 6 0 1.107100 8.648734 10.896902 31 6 0 -0.180007 8.936404 14.377745 32 1 0 4.258682 5.613553 0.402079 33 1 0 5.981553 8.834216 2.400687 34 1 0 0.846884 6.508627 4.652006 35 1 0 -0.458138 10.489160 4.741491 36 1 0 3.722840 8.338657 6.706015 37 1 0 0.461587 4.693777 9.328518 38 1 0 0.278783 5.404580 11.491276 39 1 0 -0.383116 6.371493 13.650016 40 1 0 0.873942 10.256047 12.302653 41 1 0 1.528101 9.277137 10.121263 42 1 0 5.324970 8.165696 4.797627 43 1 0 5.599286 6.415110 4.949477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188269 0.000000 3 F 5.975432 5.283228 0.000000 4 O 2.854138 4.945054 4.232375 0.000000 5 H 3.744465 5.129961 4.330833 0.977819 0.000000 6 N 7.610536 7.060254 4.029699 4.811726 4.098831 7 N 5.594449 6.047149 4.020488 2.741237 1.921502 8 N 5.649321 6.218645 2.980154 2.945878 2.502913 9 N 2.566544 5.584913 5.341389 4.209856 5.164885 10 N 9.357857 11.604317 12.254000 11.762828 12.730158 11 C 6.846352 6.566719 4.474456 4.010246 3.149164 12 C 6.916842 6.822447 3.007252 4.245029 3.750442 13 C 4.691648 6.152117 2.793103 2.416592 2.487033 14 C 3.363029 4.918882 2.994748 1.376983 1.906825 15 C 3.710864 3.695759 2.425498 2.487008 2.939586 16 C 3.594728 2.338237 3.601589 2.814486 3.168217 17 C 4.682534 1.341278 3.989127 4.144478 4.399890 18 C 5.585234 2.406954 3.564017 5.056089 5.351216 19 C 5.789479 3.576358 2.343421 4.862339 5.128880 20 C 5.117113 4.062670 1.351057 3.806105 4.068682 21 C 2.869454 4.859089 3.272696 2.401444 3.208893 22 C 1.742937 4.996751 4.688739 2.912800 3.870840 23 C 1.715099 5.974720 7.074638 4.522549 5.441046 24 C 2.543793 6.103393 6.661294 4.951508 5.917025 25 C 3.990563 7.097342 7.702981 6.407599 7.375246 26 C 4.708875 8.058412 9.048216 7.373603 8.331923 27 C 6.083945 9.112334 10.084716 8.707707 9.671471 28 C 6.769447 9.317942 9.958176 9.179399 10.147340 29 C 6.299594 8.510529 8.758909 8.431548 9.386539 30 C 4.982653 7.372845 7.549952 7.046593 8.000630 31 C 8.200849 10.565044 11.211917 10.607807 11.575434 32 H 7.357629 6.845369 5.439138 4.589616 3.644749 33 H 7.422599 7.292339 2.747370 4.936506 4.594804 34 H 3.026740 2.593133 4.475461 2.434425 2.787926 35 H 6.189545 2.682104 4.492988 6.019793 6.367422 36 H 3.735858 5.601352 3.072236 3.328582 4.060265 37 H 2.447283 6.568835 8.109429 5.294499 6.158271 38 H 4.436491 8.158419 9.397676 7.228476 8.158799 39 H 6.782577 9.923799 11.104997 9.500528 10.454102 40 H 7.123271 8.922953 8.888358 9.048140 9.982955 41 H 4.915908 6.878423 6.613235 6.597477 7.520604 42 H 5.280923 6.500696 2.262611 3.352370 3.521169 43 H 4.705691 6.982312 3.837331 2.602949 2.706337 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192431 6.625572 6.152785 0.000000 10 N 15.692327 14.241991 13.681349 7.618071 0.000000 11 C 1.354169 1.321302 2.090209 7.821260 15.423183 12 C 1.321408 2.200126 1.341515 7.201612 14.609873 13 C 3.610147 2.432272 1.452610 4.906821 12.360036 14 C 4.482838 2.875961 2.439848 3.780511 11.382391 15 C 4.939964 3.754927 3.294232 3.592531 10.950823 16 C 5.567044 4.248869 4.218107 4.001551 11.076194 17 C 6.188439 5.228564 5.172260 4.759692 11.240745 18 C 6.480388 5.909407 5.551321 4.993110 11.045145 19 C 5.720246 5.397871 4.773879 4.965327 11.291194 20 C 4.790580 4.292759 3.550331 4.489878 11.404031 21 C 5.789288 4.341406 3.766944 2.407525 9.951616 22 C 7.091388 5.398176 5.049644 1.301142 8.877149 23 C 9.195598 7.255101 7.183475 2.306171 7.770789 24 C 9.307873 7.569484 7.258469 1.376669 6.866863 25 C 10.636329 8.983054 8.586956 2.458410 5.391224 26 C 11.812584 10.040204 9.744184 3.736386 4.832166 27 C 13.047334 11.342777 10.980907 4.875606 3.509406 28 C 13.224823 11.694980 11.193759 5.074081 2.595322 29 C 12.193010 10.809210 10.209121 4.227288 3.511381 30 C 10.866003 9.435919 8.869651 2.843749 4.834318 31 C 14.584253 13.101579 12.564414 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177883 33 H 2.148646 3.228253 2.129892 7.348133 14.530782 34 H 5.852597 4.211147 4.460643 4.124662 11.207282 35 H 7.527497 6.992491 6.631752 5.388728 10.715746 36 H 6.043907 4.889512 4.045175 2.564772 9.716913 37 H 10.054824 8.032597 8.076620 3.348709 7.733641 38 H 11.852777 9.950863 9.786032 4.090296 5.633829 39 H 13.956604 12.179338 11.879784 5.838751 3.489604 40 H 12.511716 11.286173 10.589267 4.860615 3.493035 41 H 10.090126 8.811857 8.149827 2.474763 5.651827 42 H 3.932297 3.306859 2.067297 4.960694 12.152953 43 H 4.154908 2.790459 2.084615 5.115235 12.454190 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615606 1.517734 0.000000 15 C 4.680092 4.131143 2.687283 1.565047 0.000000 16 C 5.075430 5.052041 3.896615 2.591107 1.482718 17 C 5.831867 5.769993 4.997898 3.828727 2.454723 18 C 6.420130 5.923839 5.313468 4.369764 2.813792 19 C 5.880980 5.002180 4.510769 3.882124 2.425411 20 C 4.915478 3.924112 3.181870 2.683270 1.472572 21 C 5.488511 4.801303 2.599128 1.471724 1.581686 22 C 6.617470 6.182508 3.884516 2.622741 2.681123 23 C 8.507602 8.410285 6.087724 4.796093 4.887172 24 C 8.803027 8.386434 6.042518 4.837523 4.723831 25 C 10.203481 9.658074 7.322820 6.191121 5.953935 26 C 11.288795 10.873988 8.488826 7.335706 7.193038 27 C 12.581053 12.067148 9.696175 8.585989 8.361254 28 C 12.892433 12.178975 9.888106 8.853130 8.484774 29 C 11.961968 11.113214 8.913074 7.937716 7.470572 30 C 10.597487 9.809884 7.586699 6.568781 6.139890 31 C 14.289504 13.516071 11.248619 10.248161 9.840666 32 H 1.080144 3.134436 4.462589 4.877956 5.452590 33 H 3.148550 1.079562 2.878651 4.062506 4.430585 34 H 5.123600 5.452584 4.160400 2.760437 2.221624 35 H 7.487852 6.976988 6.342144 5.359612 3.797976 36 H 5.964518 4.904581 2.758841 2.181699 2.211477 37 H 9.279813 9.333730 7.032219 5.737955 5.863564 38 H 11.218096 10.984340 8.576805 7.390356 7.387634 39 H 13.432855 13.002728 10.603258 9.479056 9.310626 40 H 12.389232 11.395567 9.305767 8.417702 7.852757 41 H 9.921507 9.004418 6.888209 5.944421 5.410451 42 H 4.144098 2.666176 1.086697 2.175199 2.895932 43 H 3.901878 3.177161 1.093293 2.121453 3.555318 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762588 2.373858 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332753 0.000000 21 C 2.640364 3.725779 4.038859 3.620598 2.644915 22 C 3.104041 4.127079 4.621789 4.560517 3.864022 23 C 4.749540 5.578002 6.285441 6.595019 6.128452 24 C 4.827578 5.531130 5.927109 6.117596 5.736723 25 C 6.067481 6.585238 6.785057 7.002125 6.782365 26 C 7.181408 7.699228 8.009238 8.322389 8.108966 27 C 8.371843 8.778040 8.951592 9.268352 9.156025 28 C 8.607195 8.896106 8.840929 9.080186 9.073057 29 C 7.711316 7.960604 7.756569 7.893759 7.915824 30 C 6.402039 6.755886 6.652755 6.765447 6.683986 31 C 9.965026 10.178018 10.037046 10.280947 10.346846 32 H 5.610238 6.297519 7.014766 6.626646 5.763079 33 H 5.521761 6.145599 6.050731 4.955873 3.930100 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480042 4.378056 4.351425 3.677933 2.713051 37 H 5.576276 6.349173 7.144587 7.560269 7.137615 38 H 7.277418 7.885880 8.378591 8.743419 8.450247 39 H 9.256072 9.671991 9.916959 10.283946 10.163927 40 H 8.173589 8.321013 7.930362 7.992957 8.107810 41 H 5.810614 6.126847 5.869473 5.857266 5.793955 42 H 4.299661 5.241499 5.259013 4.250274 2.948858 43 H 4.684339 5.885556 6.293555 5.540438 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588013 2.540480 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973778 4.413121 3.780040 2.421865 28 C 7.448269 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950490 3.764434 2.421399 30 C 5.127036 4.133960 3.767930 2.485272 1.399636 31 C 8.826466 7.727468 6.624250 5.707286 4.231642 32 H 6.315478 7.332220 9.050939 9.467974 10.897938 33 H 5.015776 6.466253 8.799944 8.613858 9.790061 34 H 2.970561 3.095067 4.331077 4.712639 6.045134 35 H 4.852994 5.237604 6.648620 6.199264 6.863433 36 H 1.085218 2.126523 4.476677 3.905422 4.939810 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741012 2.737983 2.161618 39 H 8.219787 6.866642 5.076038 4.654666 3.404962 40 H 6.946882 6.154671 5.889924 4.632301 3.404502 41 H 4.474335 3.737267 4.031205 2.675347 2.145878 42 H 2.759197 4.155282 6.490844 6.216843 7.364746 43 H 3.071429 4.103663 6.084764 6.131403 7.412092 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435739 2.455464 3.722321 32 H 11.924721 13.243890 13.624953 12.745099 11.370405 33 H 11.060679 12.184860 12.180508 11.044748 9.796957 34 H 7.015263 8.278778 8.687443 7.934644 6.606549 35 H 8.041145 8.861402 8.657914 7.583549 6.612580 36 H 6.244992 7.312075 7.310684 6.236747 4.949927 37 H 2.926042 4.256369 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147670 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146345 1.083397 42 H 8.609191 9.727394 9.769108 8.696842 7.431346 43 H 8.483141 9.704617 9.981029 9.093781 7.780789 31 32 33 34 35 31 C 0.000000 32 H 15.035377 0.000000 33 H 13.469417 4.163579 0.000000 34 H 10.076637 5.522989 6.069731 0.000000 35 H 9.764517 8.052977 7.048959 4.189957 0.000000 36 H 8.628150 6.888609 4.887046 3.979834 5.095546 37 H 6.626177 9.743985 9.777940 5.031093 7.448032 38 H 4.584319 11.783614 11.266002 6.951063 8.482665 39 H 2.673876 14.058044 13.157562 9.082725 9.814409 40 H 2.675495 13.214873 11.232018 8.519171 7.681142 41 H 4.599063 10.739667 8.923940 6.167776 5.861406 42 H 11.075984 5.193385 2.573586 4.777063 6.232654 43 H 11.342372 4.808175 3.534760 4.762621 7.302981 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585519 2.283896 0.000000 39 H 8.303479 4.712069 2.456255 0.000000 40 H 6.566198 6.320946 4.954723 4.299459 0.000000 41 H 4.166718 4.772115 4.293533 4.954555 2.478841 42 H 2.497735 7.499046 8.825684 10.684858 8.972548 43 H 3.210375 6.966703 8.492589 10.558903 9.547296 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177264 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241896 0.0642012 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2926546338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2585594209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000070 -0.000042 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3137 1142. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001004 -0.000000321 0.000000012 2 9 -0.000000293 -0.000001871 -0.000000019 3 9 -0.000001089 0.000000844 -0.000000058 4 8 0.000000948 0.000000503 -0.000000076 5 1 0.000001093 0.000000396 0.000000054 6 7 0.000000058 0.000001502 -0.000000211 7 7 0.000000864 0.000000972 0.000000041 8 7 0.000000187 0.000001352 -0.000000022 9 7 -0.000000033 -0.000000074 0.000000149 10 7 -0.000000782 -0.000001126 -0.000000134 11 6 0.000000544 0.000001079 0.000000236 12 6 -0.000000238 0.000001421 0.000000122 13 6 0.000000078 0.000001318 -0.000000084 14 6 0.000000388 0.000000924 0.000000015 15 6 -0.000000339 -0.000000190 -0.000000209 16 6 -0.000000134 -0.000000493 0.000000034 17 6 -0.000000365 -0.000000967 0.000000000 18 6 -0.000001122 -0.000001275 -0.000000080 19 6 -0.000001498 -0.000000029 -0.000000140 20 6 -0.000000872 0.000000147 0.000000055 21 6 0.000000022 0.000000355 0.000000216 22 6 0.000000494 0.000000033 0.000000116 23 6 0.000001236 -0.000000287 -0.000000033 24 6 0.000000529 -0.000000275 0.000000047 25 6 0.000000163 -0.000000410 0.000000026 26 6 0.000000826 -0.000000668 -0.000000204 27 6 0.000000324 -0.000000751 0.000000108 28 6 -0.000000288 -0.000000971 -0.000000186 29 6 -0.000000764 -0.000000554 0.000000030 30 6 -0.000000632 -0.000000790 -0.000000231 31 6 -0.000000796 -0.000000845 0.000000456 32 1 0.000000962 0.000000858 -0.000000052 33 1 -0.000000695 0.000001936 -0.000000049 34 1 0.000000523 -0.000000902 0.000000034 35 1 -0.000001476 -0.000001393 -0.000000069 36 1 -0.000000351 0.000000913 -0.000000025 37 1 0.000001435 -0.000000866 0.000000142 38 1 0.000001174 -0.000000929 0.000000035 39 1 0.000000659 -0.000001122 0.000000137 40 1 -0.000001319 -0.000000449 -0.000000025 41 1 -0.000000781 -0.000000210 -0.000000116 42 1 -0.000000337 0.000001615 -0.000000026 43 1 0.000000694 0.000001597 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000083 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 147 233 DE= 1.16D-10 DEPred=-6.70D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00314 0.00351 0.00664 0.01076 0.01356 Eigenvalues --- 0.01389 0.01583 0.01629 0.01810 0.01839 Eigenvalues --- 0.01908 0.01961 0.02060 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02442 Eigenvalues --- 0.02491 0.02537 0.02645 0.02689 0.03155 Eigenvalues --- 0.03656 0.04294 0.05085 0.05559 0.05729 Eigenvalues --- 0.05905 0.06284 0.06766 0.07003 0.07464 Eigenvalues --- 0.08240 0.08912 0.09350 0.10650 0.12429 Eigenvalues --- 0.13233 0.15414 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16109 0.16267 Eigenvalues --- 0.16892 0.17635 0.19534 0.21185 0.21550 Eigenvalues --- 0.22018 0.22623 0.22922 0.23693 0.23904 Eigenvalues --- 0.24065 0.24757 0.24846 0.24995 0.25040 Eigenvalues --- 0.25760 0.25988 0.26125 0.27273 0.28046 Eigenvalues --- 0.29741 0.30257 0.31101 0.32368 0.33194 Eigenvalues --- 0.33470 0.33900 0.34460 0.34982 0.35042 Eigenvalues --- 0.35217 0.35342 0.35399 0.35423 0.35461 Eigenvalues --- 0.35546 0.35624 0.35674 0.35930 0.36053 Eigenvalues --- 0.36106 0.36670 0.38235 0.41345 0.42566 Eigenvalues --- 0.42779 0.44432 0.44970 0.45908 0.46639 Eigenvalues --- 0.47558 0.47801 0.48428 0.49935 0.50515 Eigenvalues --- 0.51979 0.52501 0.52884 0.53666 0.54624 Eigenvalues --- 0.56409 0.56954 0.58380 0.60906 0.62488 Eigenvalues --- 0.64408 0.69295 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.84694190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63316 0.36684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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D109 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.116382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678228 5.265763 7.283579 2 9 0 -1.111024 8.030018 3.892855 3 9 0 3.897584 9.709765 3.962282 4 8 0 3.114824 5.645531 4.846758 5 1 0 3.305218 5.419893 3.914575 6 7 0 5.271679 7.433085 0.934558 7 7 0 4.407502 6.016297 2.458055 8 7 0 4.979568 7.079152 3.073158 9 7 0 2.051296 7.512387 8.467068 10 7 0 -0.486845 9.388484 15.400544 11 6 0 4.606342 6.279142 1.178519 12 6 0 5.483536 7.910200 2.148476 13 6 0 4.950070 7.183750 4.521697 14 6 0 3.545554 6.938742 5.042103 15 6 0 2.435128 8.036275 4.933720 16 6 0 1.072693 7.564834 4.587358 17 6 0 0.123245 8.443647 4.216149 18 6 0 0.363710 9.863867 4.398406 19 6 0 1.651392 10.255469 4.347576 20 6 0 2.672417 9.404197 4.442852 21 6 0 3.087101 7.561452 6.294310 22 6 0 2.307785 6.889507 7.353872 23 6 0 1.028180 5.482484 8.855850 24 6 0 1.325814 6.727919 9.335113 25 6 0 0.937912 7.282064 10.646771 26 6 0 0.400843 6.469998 11.652974 27 6 0 0.030676 7.006966 12.875374 28 6 0 0.199810 8.375829 13.111717 29 6 0 0.742288 9.196088 12.116947 30 6 0 1.107099 8.648734 10.896908 31 6 0 -0.179976 8.936396 14.377764 32 1 0 4.258702 5.613551 0.402088 33 1 0 5.981544 8.834226 2.400701 34 1 0 0.846886 6.508622 4.651985 35 1 0 -0.458149 10.489152 4.741439 36 1 0 3.722821 8.338663 6.706016 37 1 0 0.461549 4.693792 9.328509 38 1 0 0.278788 5.404579 11.491280 39 1 0 -0.383093 6.371487 13.650029 40 1 0 0.873956 10.256044 12.302666 41 1 0 1.528095 9.277139 10.121267 42 1 0 5.324967 8.165697 4.797640 43 1 0 5.599283 6.415111 4.949490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188260 0.000000 3 F 5.975426 5.283231 0.000000 4 O 2.854142 4.945049 4.232377 0.000000 5 H 3.744469 5.129954 4.330840 0.977819 0.000000 6 N 7.610535 7.060223 4.029705 4.811724 4.098830 7 N 5.594455 6.047136 4.020500 2.741238 1.921504 8 N 5.649325 6.218630 2.980160 2.945878 2.502912 9 N 2.566544 5.584947 5.341380 4.209856 5.164886 10 N 9.357857 11.604393 12.253991 11.762828 12.730160 11 C 6.846353 6.566694 4.474466 4.010246 3.149164 12 C 6.916842 6.822422 3.007253 4.245027 3.750440 13 C 4.691655 6.152112 2.793102 2.416591 2.487032 14 C 3.363032 4.918880 2.994747 1.376983 1.906826 15 C 3.710859 3.695759 2.425497 2.487008 2.939587 16 C 3.594720 2.338237 3.601591 2.814483 3.168214 17 C 4.682525 1.341278 3.989128 4.144474 4.399885 18 C 5.585226 2.406954 3.564017 5.056087 5.351212 19 C 5.789473 3.576359 2.343421 4.862339 5.128882 20 C 5.117107 4.062670 1.351057 3.806105 4.068685 21 C 2.869454 4.859094 3.272688 2.401443 3.208893 22 C 1.742937 4.996765 4.688731 2.912801 3.870841 23 C 1.715099 5.974733 7.074630 4.522552 5.441050 24 C 2.543793 6.103426 6.661285 4.951509 5.917027 25 C 3.990563 7.097390 7.702972 6.407599 7.375248 26 C 4.708875 8.058465 9.048206 7.373602 8.331923 27 C 6.083945 9.112396 10.084707 8.707707 9.671472 28 C 6.769447 9.318009 9.958166 9.179399 10.147342 29 C 6.299594 8.510592 8.758899 8.431549 9.386542 30 C 4.982652 7.372899 7.549942 7.046595 8.000633 31 C 8.200849 10.565117 11.211907 10.607807 11.575436 32 H 7.357631 6.845343 5.439151 4.589616 3.644749 33 H 7.422598 7.292311 2.747361 4.936503 4.594802 34 H 3.026733 2.593132 4.475463 2.434422 2.787921 35 H 6.189537 2.682103 4.492988 6.019792 6.367419 36 H 3.735861 5.601357 3.072221 3.328582 4.060265 37 H 2.447283 6.568845 8.109421 5.294503 6.158276 38 H 4.436490 8.158466 9.397666 7.228473 8.158798 39 H 6.782577 9.923863 11.104987 9.500527 10.454102 40 H 7.123271 8.923018 8.888349 9.048142 9.982959 41 H 4.915908 6.878471 6.613224 6.597479 7.520608 42 H 5.280929 6.500694 2.262607 3.352369 3.521169 43 H 4.705704 6.982307 3.837330 2.602948 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625574 6.152782 0.000000 10 N 15.692321 14.241991 13.681342 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423183 12 C 1.321408 2.200126 1.341515 7.201606 14.609863 13 C 3.610147 2.432271 1.452609 4.906817 12.360026 14 C 4.482835 2.875963 2.439847 3.780511 11.382389 15 C 4.939955 3.754928 3.294229 3.592539 10.950836 16 C 5.567027 4.248864 4.218099 4.001570 11.076230 17 C 6.188413 5.228554 5.172248 4.759720 11.240802 18 C 6.480363 5.909400 5.551311 4.993136 11.045202 19 C 5.720229 5.397870 4.773874 4.965343 11.291228 20 C 4.790571 4.292762 3.550329 4.489883 11.404043 21 C 5.789283 4.341407 3.766943 2.407525 9.951615 22 C 7.091385 5.398179 5.049644 1.301142 8.877149 23 C 9.195596 7.255105 7.183476 2.306171 7.770789 24 C 9.307869 7.569486 7.258468 1.376669 6.866863 25 C 10.636325 8.983055 8.586953 2.458409 5.391225 26 C 11.812579 10.040204 9.744179 3.736384 4.832167 27 C 13.047329 11.342776 10.980901 4.875605 3.509407 28 C 13.224818 11.694981 11.193753 5.074081 2.595322 29 C 12.193005 10.809211 10.209117 4.227288 3.511381 30 C 10.865999 9.435922 8.869648 2.843750 4.834318 31 C 14.584248 13.101580 12.564409 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177887 33 H 2.148646 3.228253 2.129892 7.348123 14.530767 34 H 5.852580 4.211140 4.460635 4.124682 11.207318 35 H 7.527470 6.992483 6.631743 5.388761 10.715821 36 H 6.043903 4.889513 4.045174 2.564767 9.716905 37 H 10.054824 8.032602 8.076623 3.348709 7.733641 38 H 11.852771 9.950861 9.786026 4.090293 5.633830 39 H 13.956599 12.179337 11.879778 5.838749 3.489605 40 H 12.511712 11.286175 10.589263 4.860616 3.493035 41 H 10.090123 8.811861 8.149825 2.474765 5.651827 42 H 3.932298 3.306859 2.067297 4.960689 12.152940 43 H 4.154909 2.790455 2.084614 5.115230 12.454174 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615602 1.517734 0.000000 15 C 4.680087 4.131134 2.687284 1.565047 0.000000 16 C 5.075418 5.052025 3.896613 2.591106 1.482718 17 C 5.831847 5.769971 4.997894 3.828726 2.454723 18 C 6.420113 5.923818 5.313466 4.369764 2.813792 19 C 5.880971 5.002164 4.510770 3.882125 2.425413 20 C 4.915476 3.924102 3.181871 2.683270 1.472572 21 C 5.488509 4.801298 2.599129 1.471724 1.581686 22 C 6.617469 6.182504 3.884517 2.622742 2.681125 23 C 8.507603 8.410283 6.087727 4.796095 4.887173 24 C 8.803027 8.386429 6.042515 4.837523 4.723837 25 C 10.203481 9.658067 7.322814 6.191120 5.953943 26 C 11.288793 10.873979 8.488818 7.335703 7.193047 27 C 12.581052 12.067140 9.696166 8.585987 8.361265 28 C 12.892433 12.178966 9.888098 8.853129 8.484786 29 C 11.961969 11.113206 8.913067 7.937716 7.470584 30 C 10.597488 9.809877 7.586694 6.568780 6.139901 31 C 14.289504 13.516062 11.248609 10.248159 9.840679 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878651 4.062501 4.430573 34 H 5.123587 5.452569 4.160397 2.760436 2.221624 35 H 7.487834 6.976967 6.342145 5.359613 3.797977 36 H 5.964517 4.904576 2.758843 2.181699 2.211476 37 H 9.279816 9.333729 7.032223 5.737958 5.863563 38 H 11.218094 10.984331 8.576796 7.390352 7.387640 39 H 13.432854 13.002719 10.603248 9.479053 9.310636 40 H 12.389233 11.395560 9.305760 8.417702 7.852770 41 H 9.921509 9.004412 6.888206 5.944422 5.410462 42 H 4.144098 2.666176 1.086697 2.175199 2.895934 43 H 3.901876 3.177163 1.093293 2.121454 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733557 2.354442 1.332754 0.000000 21 C 2.640367 3.725784 4.038864 3.620602 2.644913 22 C 3.104049 4.127090 4.621799 4.560522 3.864021 23 C 4.749546 5.578011 6.285447 6.595022 6.128450 24 C 4.827595 5.531155 5.927132 6.117608 5.736725 25 C 6.067504 6.585275 6.785092 7.002146 6.782371 26 C 7.181433 7.699267 8.009275 8.322410 8.108972 27 C 8.371872 8.778086 8.951636 9.268378 9.156033 28 C 8.607226 8.896156 8.840979 9.080215 9.073067 29 C 7.711347 7.960653 7.756618 7.893788 7.915835 30 C 6.402066 6.755928 6.652796 6.765471 6.683994 31 C 9.965060 10.178073 10.037101 10.280980 10.346858 32 H 5.610227 6.297500 7.014749 6.626639 5.763078 33 H 5.521743 6.145574 6.050706 4.955852 3.930085 34 H 1.082012 2.111381 3.399328 3.844315 3.429381 35 H 3.304368 2.190443 1.088166 2.158680 3.326669 36 H 3.480044 4.378060 4.351430 3.677935 2.713047 37 H 5.576279 6.349179 7.144590 7.560269 7.137611 38 H 7.277440 7.885915 8.378623 8.743437 8.450251 39 H 9.256101 9.672038 9.917004 10.283972 10.163935 40 H 8.173621 8.321064 7.930415 7.992988 8.107822 41 H 5.810639 6.126886 5.869512 5.857289 5.793963 42 H 4.299661 5.241498 5.259015 4.250277 2.948861 43 H 4.684337 5.885553 6.293555 5.540441 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413121 3.780040 2.421865 28 C 7.448268 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133960 3.767929 2.485271 1.399635 31 C 8.826466 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050941 9.467976 10.897941 33 H 5.015770 6.466246 8.799939 8.613850 9.790051 34 H 2.970564 3.095076 4.331085 4.712658 6.045159 35 H 4.853002 5.237617 6.648629 6.199293 6.863479 36 H 1.085218 2.126522 4.476677 3.905418 4.939804 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288658 4.841486 2.741013 2.737983 2.161618 39 H 8.219785 6.866641 5.076039 4.654666 3.404962 40 H 6.946882 6.154672 5.889923 4.632301 3.404502 41 H 4.474336 3.737268 4.031203 2.675347 2.145878 42 H 2.759198 4.155282 6.490845 6.216839 7.364739 43 H 3.071432 4.103665 6.084769 6.131400 7.412084 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624957 12.745103 11.370408 33 H 11.060667 12.184847 12.180494 11.044735 9.796946 34 H 7.015290 8.278809 8.687475 7.934675 6.606576 35 H 8.041193 8.861460 8.657979 7.583613 6.612634 36 H 6.244985 7.312068 7.310677 6.236740 4.949921 37 H 2.926043 4.256370 5.285694 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609180 9.727382 9.769097 8.696833 7.431339 43 H 8.483129 9.704603 9.981015 9.093771 7.780782 31 32 33 34 35 31 C 0.000000 32 H 15.035381 0.000000 33 H 13.469403 4.163579 0.000000 34 H 10.076672 5.522977 6.069715 0.000000 35 H 9.764589 8.052958 7.048934 4.189956 0.000000 36 H 8.628142 6.888608 4.887039 3.979837 5.095555 37 H 6.626177 9.743989 9.777937 5.031099 7.448036 38 H 4.584319 11.783614 11.265990 6.951086 8.482706 39 H 2.673876 14.058047 13.157548 9.082756 9.814468 40 H 2.675496 13.214878 11.232005 8.519203 7.681210 41 H 4.599063 10.739671 8.923930 6.167801 5.861457 42 H 11.075972 5.193386 2.573586 4.777062 6.232658 43 H 11.342357 4.808172 3.534766 4.762618 7.302984 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585512 2.283900 0.000000 39 H 8.303471 4.712071 2.456256 0.000000 40 H 6.566192 6.320944 4.954723 4.299458 0.000000 41 H 4.166713 4.772112 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825673 10.684846 8.972539 43 H 3.210380 6.966710 8.492577 10.558888 9.547286 41 42 43 41 H 0.000000 42 H 6.632687 0.000000 43 H 7.177259 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241888 0.0642010 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2921740198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2580788125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000023 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3272 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1261 709. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001158 -0.000000376 0.000000072 2 9 -0.000000194 -0.000001786 0.000000043 3 9 -0.000001036 0.000000798 -0.000000133 4 8 0.000000944 0.000000406 0.000000056 5 1 0.000001088 0.000000476 0.000000019 6 7 0.000000034 0.000001405 -0.000000046 7 7 0.000000734 0.000000990 0.000000019 8 7 0.000000226 0.000001326 0.000000029 9 7 -0.000000098 -0.000000015 0.000000123 10 7 -0.000000877 -0.000001087 -0.000000027 11 6 0.000000617 0.000001131 0.000000055 12 6 -0.000000198 0.000001533 -0.000000066 13 6 0.000000164 0.000001340 -0.000000014 14 6 0.000000377 0.000000726 -0.000000014 15 6 -0.000000137 -0.000000057 -0.000000010 16 6 -0.000000148 -0.000000608 -0.000000041 17 6 -0.000000550 -0.000001030 -0.000000029 18 6 -0.000000968 -0.000000966 -0.000000039 19 6 -0.000001582 -0.000000453 -0.000000057 20 6 -0.000001059 0.000000417 -0.000000083 21 6 0.000000040 0.000000451 -0.000000013 22 6 0.000000381 0.000000093 0.000000108 23 6 0.000001167 -0.000000426 0.000000084 24 6 0.000000527 -0.000000326 -0.000000055 25 6 0.000000195 -0.000000503 0.000000008 26 6 0.000000665 -0.000000735 0.000000002 27 6 0.000000343 -0.000000797 0.000000063 28 6 -0.000000361 -0.000000829 0.000000005 29 6 -0.000000812 -0.000000614 0.000000045 30 6 -0.000000530 -0.000000511 -0.000000059 31 6 -0.000000593 -0.000001031 -0.000000075 32 1 0.000000950 0.000000882 0.000000024 33 1 -0.000000664 0.000001856 -0.000000057 34 1 0.000000529 -0.000000869 0.000000048 35 1 -0.000001492 -0.000001436 -0.000000044 36 1 -0.000000361 0.000000850 -0.000000020 37 1 0.000001516 -0.000000810 0.000000099 38 1 0.000001166 -0.000000851 0.000000071 39 1 0.000000672 -0.000001106 0.000000057 40 1 -0.000001323 -0.000000502 -0.000000068 41 1 -0.000000813 -0.000000234 -0.000000052 42 1 -0.000000313 0.000001599 -0.000000034 43 1 0.000000615 0.000001676 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001856 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 0.000000203 RMS 0.000000041 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 147 234 DE= -4.46D-11 DEPred=-2.12D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00349 0.00661 0.01075 0.01357 Eigenvalues --- 0.01386 0.01581 0.01627 0.01810 0.01839 Eigenvalues --- 0.01908 0.01960 0.02059 0.02090 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02445 Eigenvalues --- 0.02488 0.02537 0.02645 0.02689 0.03133 Eigenvalues --- 0.03651 0.04246 0.05089 0.05565 0.05730 Eigenvalues --- 0.05905 0.06284 0.06759 0.07000 0.07460 Eigenvalues --- 0.08239 0.08924 0.09356 0.10644 0.12434 Eigenvalues --- 0.13235 0.15418 0.15857 0.15874 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16111 0.16270 Eigenvalues --- 0.16894 0.17635 0.19534 0.21175 0.21566 Eigenvalues --- 0.22018 0.22621 0.22921 0.23695 0.23904 Eigenvalues --- 0.24055 0.24759 0.24845 0.24997 0.25042 Eigenvalues --- 0.25749 0.25988 0.26151 0.27265 0.28043 Eigenvalues --- 0.29748 0.30254 0.31101 0.32437 0.33199 Eigenvalues --- 0.33460 0.33899 0.34467 0.34982 0.35042 Eigenvalues --- 0.35217 0.35342 0.35400 0.35424 0.35461 Eigenvalues --- 0.35549 0.35624 0.35674 0.35934 0.36053 Eigenvalues --- 0.36103 0.36671 0.38304 0.41348 0.42566 Eigenvalues --- 0.42784 0.44417 0.44950 0.45908 0.46638 Eigenvalues --- 0.47579 0.47801 0.48429 0.49931 0.50511 Eigenvalues --- 0.51996 0.52522 0.52885 0.53694 0.54624 Eigenvalues --- 0.56498 0.57056 0.58386 0.61060 0.63032 Eigenvalues --- 0.64519 0.69383 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.10090688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32418605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 -0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78116 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54521 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05633 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 -0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 -0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 -0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 -0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 -0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 -0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00194 0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 -0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92740 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00001 -0.21481 D60 -2.55932 0.00000 0.00000 0.00000 0.00000 -2.55932 D61 2.28504 -0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 -0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D64 -0.20087 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44491 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66661 D73 2.75175 0.00000 0.00000 -0.00001 -0.00001 2.75174 D74 -0.25907 0.00000 0.00000 -0.00000 -0.00000 -0.25907 D75 -0.08221 0.00000 0.00000 0.00002 0.00002 -0.08219 D76 3.04461 0.00000 0.00000 0.00002 0.00002 3.04464 D77 1.24683 0.00000 0.00000 0.00002 0.00002 1.24685 D78 -1.90953 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0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01122 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.707909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678272 5.265746 7.283592 2 9 0 -1.111033 8.030033 3.892922 3 9 0 3.897580 9.709759 3.962260 4 8 0 3.114828 5.645528 4.846753 5 1 0 3.305213 5.419894 3.914566 6 7 0 5.271671 7.433082 0.934542 7 7 0 4.407485 6.016302 2.458041 8 7 0 4.979563 7.079151 3.073143 9 7 0 2.051307 7.512384 8.467066 10 7 0 -0.486900 9.388502 15.400512 11 6 0 4.606324 6.279146 1.178504 12 6 0 5.483537 7.910194 2.148460 13 6 0 4.950074 7.183748 4.521682 14 6 0 3.545561 6.938738 5.042098 15 6 0 2.435137 8.036273 4.933728 16 6 0 1.072695 7.564838 4.587383 17 6 0 0.123242 8.443655 4.216197 18 6 0 0.363716 9.863875 4.398459 19 6 0 1.651398 10.255469 4.347606 20 6 0 2.672423 9.404196 4.442859 21 6 0 3.087120 7.561446 6.294311 22 6 0 2.307808 6.889499 7.353875 23 6 0 1.028217 5.482470 8.855859 24 6 0 1.325832 6.727912 9.335114 25 6 0 0.937917 7.282062 10.646765 26 6 0 0.400836 6.470000 11.652966 27 6 0 0.030654 7.006974 12.875360 28 6 0 0.199785 8.375837 13.111699 29 6 0 0.742275 9.196092 12.116931 30 6 0 1.107100 8.648733 10.896899 31 6 0 -0.180017 8.936409 14.377738 32 1 0 4.258674 5.613559 0.402074 33 1 0 5.981555 8.834215 2.400685 34 1 0 0.846886 6.508626 4.652009 35 1 0 -0.458134 10.489160 4.741513 36 1 0 3.722846 8.338653 6.706015 37 1 0 0.461596 4.693773 9.328521 38 1 0 0.278781 5.404581 11.491275 39 1 0 -0.383124 6.371497 13.650012 40 1 0 0.873939 10.256049 12.302647 41 1 0 1.528104 9.277135 10.121260 42 1 0 5.324972 8.165694 4.797624 43 1 0 5.599289 6.415108 4.949471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188270 0.000000 3 F 5.975435 5.283227 0.000000 4 O 2.854139 4.945055 4.232375 0.000000 5 H 3.744467 5.129963 4.330833 0.977819 0.000000 6 N 7.610538 7.060260 4.029697 4.811726 4.098832 7 N 5.594450 6.047151 4.020485 2.741237 1.921502 8 N 5.649321 6.218647 2.980153 2.945879 2.502913 9 N 2.566544 5.584904 5.341391 4.209857 5.164886 10 N 9.357857 11.604293 12.253999 11.762829 12.730158 11 C 6.846354 6.566722 4.474452 4.010247 3.149164 12 C 6.916843 6.822453 3.007251 4.245030 3.750442 13 C 4.691648 6.152118 2.793104 2.416592 2.487034 14 C 3.363029 4.918882 2.994749 1.376983 1.906825 15 C 3.710866 3.695760 2.425498 2.487008 2.939585 16 C 3.594730 2.338237 3.601589 2.814486 3.168218 17 C 4.682535 1.341278 3.989126 4.144479 4.399892 18 C 5.585234 2.406954 3.564017 5.056089 5.351217 19 C 5.789479 3.576357 2.343422 4.862339 5.128880 20 C 5.117115 4.062670 1.351057 3.806105 4.068682 21 C 2.869454 4.859088 3.272698 2.401444 3.208893 22 C 1.742937 4.996748 4.688741 2.912801 3.870840 23 C 1.715099 5.974714 7.074640 4.522550 5.441047 24 C 2.543793 6.103383 6.661295 4.951509 5.917026 25 C 3.990563 7.097327 7.702982 6.407600 7.375247 26 C 4.708875 8.058395 9.048216 7.373605 8.331924 27 C 6.083945 9.112315 10.084717 8.707709 9.671472 28 C 6.769447 9.317922 9.958176 9.179400 10.147341 29 C 6.299594 8.510510 8.758908 8.431549 9.386539 30 C 4.982653 7.372828 7.549952 7.046594 8.000630 31 C 8.200849 10.565022 11.211916 10.607808 11.575434 32 H 7.357631 6.845372 5.439133 4.589616 3.644749 33 H 7.422600 7.292345 2.747371 4.936507 4.594805 34 H 3.026744 2.593133 4.475460 2.434425 2.787926 35 H 6.189543 2.682105 4.492988 6.019793 6.367423 36 H 3.735858 5.601350 3.072239 3.328583 4.060266 37 H 2.447282 6.568830 8.109430 5.294500 6.158273 38 H 4.436491 8.158404 9.397677 7.228478 8.158802 39 H 6.782577 9.923780 11.104997 9.500530 10.454104 40 H 7.123271 8.922933 8.888357 9.048140 9.982954 41 H 4.915908 6.878408 6.613234 6.597476 7.520603 42 H 5.280923 6.500696 2.262613 3.352370 3.521169 43 H 4.705690 6.982313 3.837333 2.602950 2.706338 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192432 6.625573 6.152786 0.000000 10 N 15.692326 14.241991 13.681350 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423182 12 C 1.321408 2.200126 1.341515 7.201613 14.609873 13 C 3.610147 2.432272 1.452610 4.906822 12.360039 14 C 4.482838 2.875961 2.439848 3.780512 11.382392 15 C 4.939964 3.754925 3.294231 3.592529 10.950818 16 C 5.567046 4.248869 4.218108 4.001546 11.076184 17 C 6.188444 5.228565 5.172262 4.759683 11.240726 18 C 6.480393 5.909408 5.551323 4.993099 11.045121 19 C 5.720249 5.397871 4.773881 4.965319 11.291177 20 C 4.790581 4.292757 3.550331 4.489875 11.404023 21 C 5.789288 4.341405 3.766944 2.407526 9.951616 22 C 7.091389 5.398177 5.049645 1.301142 8.877149 23 C 9.195599 7.255101 7.183476 2.306171 7.770789 24 C 9.307873 7.569485 7.258470 1.376669 6.866863 25 C 10.636330 8.983054 8.586957 2.458409 5.391224 26 C 11.812585 10.040206 9.744186 3.736386 4.832166 27 C 13.047335 11.342778 10.980909 4.875606 3.509407 28 C 13.224823 11.694980 11.193760 5.074081 2.595322 29 C 12.193008 10.809209 10.209121 4.227287 3.511381 30 C 10.866002 9.435918 8.869651 2.843748 4.834318 31 C 14.584252 13.101579 12.564416 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574503 16.177881 33 H 2.148646 3.228253 2.129892 7.348134 14.530784 34 H 5.852598 4.211145 4.460643 4.124660 11.207274 35 H 7.527503 6.992492 6.631754 5.388713 10.715715 36 H 6.043907 4.889512 4.045175 2.564773 9.716914 37 H 10.054826 8.032598 8.076621 3.348709 7.733641 38 H 11.852779 9.950865 9.786035 4.090296 5.633829 39 H 13.956606 12.179340 11.879787 5.838751 3.489604 40 H 12.511714 11.286171 10.589266 4.860614 3.493035 41 H 10.090124 8.811855 8.149825 2.474762 5.651827 42 H 3.932297 3.306859 2.067297 4.960695 12.152956 43 H 4.154908 2.790460 2.084615 5.115238 12.454197 11 12 13 14 15 11 C 0.000000 12 C 2.090606 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060497 3.615607 1.517734 0.000000 15 C 4.680091 4.131144 2.687283 1.565046 0.000000 16 C 5.075430 5.052043 3.896616 2.591107 1.482719 17 C 5.831869 5.769998 4.997899 3.828728 2.454724 18 C 6.420133 5.923844 5.313468 4.369764 2.813792 19 C 5.880982 5.002184 4.510769 3.882123 2.425411 20 C 4.915478 3.924113 3.181870 2.683270 1.472572 21 C 5.488511 4.801304 2.599128 1.471724 1.581686 22 C 6.617471 6.182509 3.884517 2.622742 2.681123 23 C 8.507603 8.410286 6.087725 4.796093 4.887172 24 C 8.803027 8.386435 6.042519 4.837523 4.723830 25 C 10.203481 9.658075 7.322822 6.191121 5.953932 26 C 11.288796 10.873989 8.488829 7.335707 7.193036 27 C 12.581054 12.067150 9.696178 8.585990 8.361251 28 C 12.892433 12.178976 9.888109 8.853131 8.484769 29 C 11.961966 11.113214 8.913076 7.937716 7.470567 30 C 10.597486 9.809884 7.586700 6.568780 6.139886 31 C 14.289503 13.516072 11.248622 10.248161 9.840661 32 H 1.080144 3.134436 4.462589 4.877956 5.452588 33 H 3.148550 1.079562 2.878650 4.062507 4.430587 34 H 5.123599 5.452585 4.160400 2.760438 2.221624 35 H 7.487856 6.976993 6.342144 5.359610 3.797975 36 H 5.964518 4.904581 2.758842 2.181700 2.211477 37 H 9.279814 9.333731 7.032220 5.737956 5.863564 38 H 11.218098 10.984342 8.576808 7.390357 7.387632 39 H 13.432856 13.002730 10.603262 9.479057 9.310623 40 H 12.389229 11.395566 9.305768 8.417701 7.852752 41 H 9.921505 9.004416 6.888209 5.944420 5.410447 42 H 4.144098 2.666176 1.086697 2.175199 2.895932 43 H 3.901879 3.177160 1.093293 2.121453 3.555317 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451920 0.000000 19 C 2.762587 2.373857 1.346870 0.000000 20 C 2.441978 2.733557 2.354443 1.332753 0.000000 21 C 2.640364 3.725778 4.038856 3.620596 2.644915 22 C 3.104040 4.127075 4.621784 4.560513 3.864021 23 C 4.749539 5.577998 6.285434 6.595015 6.128451 24 C 4.827574 5.531121 5.927098 6.117588 5.736720 25 C 6.067474 6.585226 6.785042 7.002115 6.782361 26 C 7.181401 7.699215 8.009222 8.322378 8.108962 27 C 8.371835 8.778025 8.951573 9.268339 9.156019 28 C 8.607186 8.896089 8.840909 9.080171 9.073050 29 C 7.711308 7.960588 7.756549 7.893744 7.915818 30 C 6.402031 6.755872 6.652737 6.765434 6.683980 31 C 9.965016 10.178000 10.037024 10.280931 10.346839 32 H 5.610238 6.297521 7.014768 6.626647 5.763078 33 H 5.521764 6.145604 6.050737 4.955878 3.930103 34 H 1.082012 2.111381 3.399329 3.844313 3.429381 35 H 3.304368 2.190444 1.088166 2.158680 3.326669 36 H 3.480042 4.378055 4.351421 3.677930 2.713051 37 H 5.576275 6.349170 7.144581 7.560265 7.137614 38 H 7.277413 7.885869 8.378577 8.743409 8.450244 39 H 9.256064 9.671976 9.916941 10.283933 10.163922 40 H 8.173580 8.320997 7.930341 7.992941 8.107803 41 H 5.810607 6.126834 5.869456 5.857253 5.793950 42 H 4.299662 5.241499 5.259012 4.250273 2.948858 43 H 4.684340 5.885557 6.293555 5.540438 4.214006 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862200 3.588012 2.540479 1.475802 0.000000 26 C 6.092829 4.721727 3.031936 2.508900 1.400122 27 C 7.277336 5.973777 4.413121 3.780040 2.421865 28 C 7.448269 6.309159 5.212490 4.271561 2.795903 29 C 6.486391 5.518874 4.950490 3.764434 2.421399 30 C 5.127035 4.133959 3.767930 2.485271 1.399636 31 C 8.826466 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332220 9.050940 9.467974 10.897937 33 H 5.015777 6.466254 8.799945 8.613860 9.790062 34 H 2.970562 3.095067 4.331077 4.712637 6.045130 35 H 4.852990 5.237597 6.648611 6.199249 6.863413 36 H 1.085218 2.126524 4.476677 3.905422 4.939810 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288662 4.841488 2.741011 2.737983 2.161618 39 H 8.219788 6.866642 5.076038 4.654666 3.404962 40 H 6.946881 6.154671 5.889924 4.632301 3.404502 41 H 4.474333 3.737266 4.031205 2.675347 2.145878 42 H 2.759197 4.155282 6.490844 6.216844 7.364748 43 H 3.071429 4.103664 6.084766 6.131406 7.412096 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720880 2.454434 1.435739 2.455464 3.722321 32 H 11.924721 13.243890 13.624952 12.745097 11.370403 33 H 11.060681 12.184862 12.180509 11.044748 9.796957 34 H 7.015259 8.278773 8.687437 7.934638 6.606544 35 H 8.041123 8.861377 8.657886 7.583522 6.612557 36 H 6.244993 7.312076 7.310685 6.236747 4.949927 37 H 2.926041 4.256368 5.285695 5.303290 4.303277 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609193 9.727397 9.769111 8.696844 7.431347 43 H 8.483146 9.704623 9.981034 9.093786 7.780793 31 32 33 34 35 31 C 0.000000 32 H 15.035375 0.000000 33 H 13.469418 4.163579 0.000000 34 H 10.076630 5.522988 6.069733 0.000000 35 H 9.764488 8.052980 7.048965 4.189957 0.000000 36 H 8.628151 6.888608 4.887046 3.979835 5.095541 37 H 6.626177 9.743986 9.777941 5.031094 7.448023 38 H 4.584319 11.783616 11.266005 6.951059 8.482646 39 H 2.673876 14.058045 13.157564 9.082719 9.814384 40 H 2.675495 13.214870 11.232017 8.519165 7.681114 41 H 4.599063 10.739664 8.923939 6.167772 5.861384 42 H 11.075987 5.193385 2.573586 4.777063 6.232652 43 H 11.342379 4.808176 3.534759 4.762622 7.302980 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585520 2.283895 0.000000 39 H 8.303480 4.712069 2.456255 0.000000 40 H 6.566198 6.320946 4.954723 4.299458 0.000000 41 H 4.166718 4.772115 4.293533 4.954555 2.478841 42 H 2.497735 7.499046 8.825687 10.684862 8.972549 43 H 3.210375 6.966704 8.492595 10.558910 9.547300 41 42 43 41 H 0.000000 42 H 6.632692 0.000000 43 H 7.177266 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241899 0.0642012 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2928737277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2587785073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000031 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2504 856. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001100 -0.000000137 0.000000001 2 9 -0.000000398 -0.000001866 -0.000000055 3 9 -0.000001097 0.000000871 -0.000000049 4 8 0.000000981 0.000000507 -0.000000030 5 1 0.000001082 0.000000407 0.000000063 6 7 0.000000041 0.000001508 -0.000000174 7 7 0.000000868 0.000000999 0.000000051 8 7 0.000000208 0.000001361 -0.000000023 9 7 0.000000092 -0.000000105 -0.000000042 10 7 -0.000000767 -0.000001139 -0.000000112 11 6 0.000000558 0.000001034 0.000000180 12 6 -0.000000250 0.000001461 0.000000144 13 6 0.000000110 0.000001349 -0.000000063 14 6 0.000000319 0.000000920 0.000000024 15 6 -0.000000502 -0.000000148 -0.000000257 16 6 -0.000000026 -0.000000515 0.000000065 17 6 -0.000000183 -0.000001114 0.000000080 18 6 -0.000001398 -0.000001343 -0.000000124 19 6 -0.000001330 0.000000240 -0.000000177 20 6 -0.000000782 -0.000000191 0.000000160 21 6 -0.000000041 0.000000320 0.000000223 22 6 0.000000514 0.000000059 0.000000002 23 6 0.000001167 -0.000000434 -0.000000030 24 6 0.000000480 -0.000000273 0.000000126 25 6 0.000000148 -0.000000435 0.000000066 26 6 0.000000775 -0.000000686 -0.000000125 27 6 0.000000336 -0.000000780 0.000000097 28 6 -0.000000293 -0.000000952 -0.000000147 29 6 -0.000000763 -0.000000555 0.000000029 30 6 -0.000000626 -0.000000685 -0.000000172 31 6 -0.000000782 -0.000000857 0.000000343 32 1 0.000000974 0.000000856 -0.000000038 33 1 -0.000000705 0.000001897 -0.000000066 34 1 0.000000560 -0.000000714 0.000000036 35 1 -0.000001497 -0.000001367 -0.000000070 36 1 -0.000000359 0.000000873 -0.000000046 37 1 0.000001422 -0.000000871 0.000000154 38 1 0.000001170 -0.000000923 0.000000045 39 1 0.000000674 -0.000001120 0.000000121 40 1 -0.000001319 -0.000000466 -0.000000036 41 1 -0.000000796 -0.000000197 -0.000000112 42 1 -0.000000340 0.000001579 -0.000000034 43 1 0.000000675 0.000001630 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000722 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 0.000000085 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 147 235 DE= 2.27D-11 DEPred=-8.71D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00319 0.00352 0.00663 0.01076 0.01356 Eigenvalues --- 0.01389 0.01584 0.01629 0.01810 0.01839 Eigenvalues --- 0.01908 0.01961 0.02060 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02444 Eigenvalues --- 0.02491 0.02536 0.02646 0.02691 0.03165 Eigenvalues --- 0.03661 0.04287 0.05086 0.05562 0.05730 Eigenvalues --- 0.05905 0.06285 0.06763 0.07004 0.07463 Eigenvalues --- 0.08240 0.08920 0.09354 0.10655 0.12438 Eigenvalues --- 0.13241 0.15418 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16110 0.16268 Eigenvalues --- 0.16900 0.17635 0.19534 0.21188 0.21569 Eigenvalues --- 0.22018 0.22622 0.22922 0.23697 0.23904 Eigenvalues --- 0.24065 0.24759 0.24848 0.24996 0.25040 Eigenvalues --- 0.25756 0.25988 0.26145 0.27275 0.28048 Eigenvalues --- 0.29740 0.30258 0.31100 0.32419 0.33198 Eigenvalues --- 0.33479 0.33901 0.34466 0.34982 0.35043 Eigenvalues --- 0.35217 0.35343 0.35400 0.35424 0.35461 Eigenvalues --- 0.35553 0.35623 0.35674 0.35934 0.36054 Eigenvalues --- 0.36112 0.36671 0.38277 0.41349 0.42566 Eigenvalues --- 0.42782 0.44431 0.44970 0.45908 0.46639 Eigenvalues --- 0.47573 0.47803 0.48433 0.49935 0.50517 Eigenvalues --- 0.51993 0.52515 0.52883 0.53704 0.54624 Eigenvalues --- 0.56512 0.57039 0.58389 0.61027 0.62896 Eigenvalues --- 0.64465 0.69359 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.11275396D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18695860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78116 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 -0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71315 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A7 2.27887 -0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00194 0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 -0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 -0.00000 0.00000 -0.00000 -0.00000 1.92740 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 -0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10796 -0.00000 0.00000 0.00000 0.00000 2.10797 A26 2.03215 0.00000 0.00000 -0.00000 -0.00000 2.03215 A27 2.16542 -0.00000 0.00000 -0.00000 -0.00000 2.16542 A28 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 A29 2.07631 0.00000 0.00000 0.00001 0.00001 2.07631 A30 2.09346 -0.00000 0.00000 -0.00001 -0.00001 2.09346 A31 2.10019 0.00000 0.00000 0.00000 0.00000 2.10019 A32 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A33 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 A36 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A37 2.02417 0.00000 0.00000 0.00000 0.00000 2.02418 A38 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A39 2.17354 -0.00000 0.00000 -0.00000 -0.00000 2.17354 A40 2.14603 -0.00000 0.00000 -0.00001 -0.00001 2.14602 A41 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 A42 2.12331 -0.00000 0.00000 -0.00000 -0.00000 2.12331 A43 2.08716 0.00000 0.00000 0.00001 0.00001 2.08716 A44 2.19228 0.00000 0.00000 0.00000 0.00000 2.19229 A45 2.03011 -0.00000 0.00000 -0.00000 -0.00000 2.03011 A46 2.13670 0.00000 0.00000 0.00001 0.00001 2.13670 A47 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93137 A48 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A49 1.99246 0.00000 0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 0.00000 0.00000 0.00000 0.00000 2.19627 A51 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A52 1.93257 0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A54 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A55 1.99627 -0.00000 0.00000 0.00000 0.00000 1.99627 A56 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07711 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 0.00000 0.00000 -0.00000 -0.00000 2.11971 A59 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A60 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10802 A62 2.10112 -0.00000 0.00000 -0.00000 -0.00000 2.10112 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2.26784 -0.00000 0.00000 -0.00002 -0.00002 2.26782 D24 0.11881 -0.00000 0.00000 -0.00002 -0.00002 0.11879 D25 -1.95520 -0.00000 0.00000 -0.00002 -0.00002 -1.95522 D26 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 D27 -3.13367 0.00000 0.00000 -0.00000 -0.00000 -3.13367 D28 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D29 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D30 1.16563 -0.00000 0.00000 0.00000 0.00000 1.16564 D31 -1.33692 0.00000 0.00000 0.00001 0.00001 -1.33691 D32 -2.64178 -0.00000 0.00000 0.00001 0.00001 -2.64177 D33 -3.01049 -0.00000 0.00000 0.00000 0.00000 -3.01049 D34 0.77014 -0.00000 0.00000 0.00001 0.00001 0.77015 D35 -0.53472 -0.00000 0.00000 0.00001 0.00001 -0.53471 D36 -0.91101 -0.00000 0.00000 0.00001 0.00001 -0.91100 D37 2.86962 0.00000 0.00000 0.00001 0.00001 2.86964 D38 1.56476 0.00000 0.00000 0.00001 0.00001 1.56477 D39 -0.03780 -0.00000 0.00000 -0.00001 -0.00001 -0.03781 D40 -2.58596 -0.00000 0.00000 -0.00001 -0.00001 -2.58597 D41 2.45199 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-0.00004 1.24681 D78 -1.90951 -0.00000 0.00000 -0.00004 -0.00004 -1.90955 D79 -2.69602 -0.00000 0.00000 -0.00004 -0.00004 -2.69606 D80 0.43081 -0.00000 0.00000 -0.00004 -0.00004 0.43077 D81 0.00909 0.00000 0.00000 0.00000 0.00000 0.00909 D82 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D83 -3.12018 0.00000 0.00000 0.00000 0.00000 -3.12018 D84 0.01050 0.00000 0.00000 0.00000 0.00000 0.01050 D85 -2.95245 0.00000 0.00000 0.00003 0.00003 -2.95242 D86 0.18986 0.00000 0.00000 0.00003 0.00003 0.18989 D87 0.20050 0.00000 0.00000 0.00003 0.00003 0.20053 D88 -2.94037 -0.00000 0.00000 0.00003 0.00003 -2.94034 D89 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02279 -0.00000 0.00000 -0.00000 -0.00000 0.02279 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11952 0.00000 0.00000 0.00000 0.00000 -3.11952 D93 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D94 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 0.00000 0.00000 0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-4.106910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678190 5.265776 7.283569 2 9 0 -1.111015 8.030005 3.892800 3 9 0 3.897588 9.709771 3.962302 4 8 0 3.114822 5.645532 4.846763 5 1 0 3.305224 5.419891 3.914581 6 7 0 5.271684 7.433089 0.934571 7 7 0 4.407516 6.016294 2.458066 8 7 0 4.979572 7.079154 3.073171 9 7 0 2.051287 7.512390 8.467069 10 7 0 -0.486800 9.388471 15.400570 11 6 0 4.606357 6.279141 1.178531 12 6 0 5.483535 7.910206 2.148489 13 6 0 4.950068 7.183752 4.521709 14 6 0 3.545550 6.938744 5.042108 15 6 0 2.435122 8.036275 4.933713 16 6 0 1.072692 7.564830 4.587336 17 6 0 0.123247 8.443638 4.216110 18 6 0 0.363706 9.863860 4.398366 19 6 0 1.651387 10.255467 4.347554 20 6 0 2.672413 9.404197 4.442848 21 6 0 3.087086 7.561456 6.294310 22 6 0 2.307766 6.889513 7.353870 23 6 0 1.028148 5.482496 8.855842 24 6 0 1.325799 6.727924 9.335112 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400849 6.469997 11.652980 27 6 0 0.030693 7.006962 12.875386 28 6 0 0.199831 8.375823 13.111732 29 6 0 0.742300 9.196085 12.116959 30 6 0 1.107099 8.648735 10.896914 31 6 0 -0.179942 8.936386 14.377785 32 1 0 4.258723 5.613547 0.402098 33 1 0 5.981534 8.834237 2.400715 34 1 0 0.846887 6.508617 4.651963 35 1 0 -0.458161 10.489143 4.741383 36 1 0 3.722802 8.338670 6.706017 37 1 0 0.461509 4.693809 9.328498 38 1 0 0.278793 5.404578 11.491284 39 1 0 -0.383069 6.371479 13.650043 40 1 0 0.873971 10.256040 12.302681 41 1 0 1.528088 9.277142 10.121272 42 1 0 5.324964 8.165698 4.797654 43 1 0 5.599279 6.415112 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854146 4.945043 4.232379 0.000000 5 H 3.744472 5.129946 4.330848 0.977819 0.000000 6 N 7.610534 7.060190 4.029712 4.811721 4.098829 7 N 5.594459 6.047122 4.020513 2.741240 1.921505 8 N 5.649329 6.218614 2.980166 2.945878 2.502912 9 N 2.566544 5.584982 5.341370 4.209856 5.164887 10 N 9.357858 11.604475 12.253981 11.762828 12.730161 11 C 6.846354 6.566668 4.474479 4.010245 3.149164 12 C 6.916842 6.822394 3.007254 4.245024 3.750439 13 C 4.691662 6.152106 2.793102 2.416591 2.487031 14 C 3.363035 4.918878 2.994745 1.376983 1.906826 15 C 3.710854 3.695758 2.425497 2.487007 2.939587 16 C 3.594711 2.338236 3.601593 2.814480 3.168211 17 C 4.682516 1.341278 3.989130 4.144471 4.399880 18 C 5.585216 2.406954 3.564017 5.056084 5.351209 19 C 5.789466 3.576361 2.343421 4.862340 5.128883 20 C 5.117099 4.062670 1.351057 3.806105 4.068688 21 C 2.869454 4.859099 3.272679 2.401443 3.208893 22 C 1.742937 4.996779 4.688722 2.912801 3.870842 23 C 1.715099 5.974748 7.074621 4.522555 5.441052 24 C 2.543793 6.103461 6.661275 4.951510 5.917028 25 C 3.990563 7.097442 7.702962 6.407600 7.375249 26 C 4.708875 8.058521 9.048196 7.373601 8.331922 27 C 6.083945 9.112462 10.084697 8.707705 9.671472 28 C 6.769447 9.318080 9.958157 9.179399 10.147343 29 C 6.299594 8.510659 8.758890 8.431550 9.386545 30 C 4.982652 7.372956 7.549932 7.046596 8.000635 31 C 8.200849 10.565195 11.211898 10.607807 11.575438 32 H 7.357631 6.845317 5.439166 4.589616 3.644750 33 H 7.422597 7.292281 2.747352 4.936499 4.594800 34 H 3.026726 2.593132 4.475466 2.434418 2.787916 35 H 6.189528 2.682102 4.492988 6.019790 6.367416 36 H 3.735864 5.601362 3.072204 3.328582 4.060266 37 H 2.447283 6.568855 8.109413 5.294507 6.158279 38 H 4.436490 8.158516 9.397655 7.228470 8.158795 39 H 6.782577 9.923931 11.104978 9.500525 10.454101 40 H 7.123270 8.923088 8.888340 9.048144 9.982963 41 H 4.915907 6.878523 6.613214 6.597481 7.520612 42 H 5.280936 6.500692 2.262603 3.352369 3.521168 43 H 4.705717 6.982303 3.837329 2.602947 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192422 6.625574 6.152779 0.000000 10 N 15.692316 14.241991 13.681335 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423183 12 C 1.321408 2.200126 1.341515 7.201599 14.609853 13 C 3.610147 2.432271 1.452609 4.906812 12.360014 14 C 4.482831 2.875964 2.439846 3.780510 11.382388 15 C 4.939945 3.754928 3.294226 3.592547 10.950852 16 C 5.567008 4.248859 4.218090 4.001591 11.076268 17 C 6.188385 5.228545 5.172235 4.759750 11.240863 18 C 6.480337 5.909393 5.551301 4.993164 11.045264 19 C 5.720212 5.397870 4.773870 4.965360 11.291266 20 C 4.790563 4.292765 3.550328 4.489887 11.404058 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398180 5.049643 1.301142 8.877149 23 C 9.195594 7.255109 7.183478 2.306171 7.770790 24 C 9.307865 7.569488 7.258466 1.376669 6.866863 25 C 10.636321 8.983056 8.586949 2.458409 5.391225 26 C 11.812573 10.040203 9.744173 3.736383 4.832168 27 C 13.047323 11.342775 10.980894 4.875604 3.509408 28 C 13.224813 11.694981 11.193748 5.074081 2.595322 29 C 12.193001 10.809213 10.209113 4.227289 3.511381 30 C 10.865995 9.435924 8.869645 2.843751 4.834318 31 C 14.584243 13.101580 12.564402 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574505 16.177892 33 H 2.148647 3.228254 2.129892 7.348113 14.530751 34 H 5.852562 4.211133 4.460626 4.124704 11.207357 35 H 7.527443 6.992476 6.631734 5.388796 10.715902 36 H 6.043898 4.889514 4.045173 2.564762 9.716896 37 H 10.054823 8.032607 8.076626 3.348709 7.733641 38 H 11.852764 9.950858 9.786019 4.090291 5.633831 39 H 13.956592 12.179335 11.879770 5.838748 3.489606 40 H 12.511709 11.286178 10.589260 4.860618 3.493034 41 H 10.090120 8.811864 8.149823 2.474767 5.651828 42 H 3.932298 3.306859 2.067297 4.960683 12.152925 43 H 4.154911 2.790451 2.084614 5.115225 12.454155 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615598 1.517734 0.000000 15 C 4.680083 4.131124 2.687285 1.565048 0.000000 16 C 5.075405 5.052008 3.896610 2.591105 1.482717 17 C 5.831827 5.769947 4.997890 3.828725 2.454722 18 C 6.420096 5.923795 5.313465 4.369764 2.813792 19 C 5.880963 5.002148 4.510772 3.882127 2.425415 20 C 4.915475 3.924092 3.181872 2.683271 1.472572 21 C 5.488507 4.801293 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507604 8.410281 6.087729 4.796096 4.887173 24 C 8.803027 8.386423 6.042513 4.837522 4.723843 25 C 10.203481 9.658060 7.322809 6.191119 5.953953 26 C 11.288792 10.873971 8.488809 7.335701 7.193056 27 C 12.581051 12.067131 9.696156 8.585984 8.361276 28 C 12.892433 12.178958 9.888088 8.853127 8.484799 29 C 11.961970 11.113198 8.913060 7.937715 7.470598 30 C 10.597489 9.809870 7.586688 6.568781 6.139913 31 C 14.289504 13.516053 11.248599 10.248158 9.840694 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878651 4.062495 4.430560 34 H 5.123573 5.452553 4.160393 2.760435 2.221624 35 H 7.487815 6.976945 6.342145 5.359614 3.797978 36 H 5.964515 4.904571 2.758845 2.181698 2.211476 37 H 9.279818 9.333728 7.032227 5.737960 5.863563 38 H 11.218090 10.984321 8.576786 7.390348 7.387647 39 H 13.432852 13.002709 10.603237 9.479050 9.310647 40 H 12.389235 11.395553 9.305754 8.417702 7.852786 41 H 9.921510 9.004406 6.888203 5.944423 5.410474 42 H 4.144098 2.666176 1.086697 2.175198 2.895937 43 H 3.901874 3.177166 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640370 3.725788 4.038869 3.620606 2.644912 22 C 3.104057 4.127101 4.621809 4.560528 3.864020 23 C 4.749552 5.578021 6.285454 6.595024 6.128447 24 C 4.827613 5.531182 5.927156 6.117622 5.736728 25 C 6.067530 6.585314 6.785129 7.002167 6.782377 26 C 7.181460 7.699309 8.009315 8.322433 8.108979 27 C 8.371903 8.778135 8.951683 9.268406 9.156042 28 C 8.607260 8.896210 8.841033 9.080247 9.073079 29 C 7.711380 7.960705 7.756671 7.893820 7.915846 30 C 6.402095 6.755973 6.652841 6.765498 6.684003 31 C 9.965097 10.178132 10.037160 10.281016 10.346871 32 H 5.610215 6.297481 7.014733 6.626632 5.763079 33 H 5.521723 6.145547 6.050679 4.955830 3.930069 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378064 4.351434 3.677937 2.713042 37 H 5.576283 6.349185 7.144592 7.560269 7.137607 38 H 7.277463 7.885951 8.378657 8.743456 8.450255 39 H 9.256132 9.672088 9.917052 10.284001 10.163945 40 H 8.173656 8.321118 7.930471 7.993023 8.107835 41 H 5.810667 6.126927 5.869555 5.857315 5.793972 42 H 4.299661 5.241498 5.259017 4.250281 2.948863 43 H 4.684335 5.885551 6.293555 5.540444 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400121 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050943 9.467978 10.897943 33 H 5.015763 6.466240 8.799935 8.613842 9.790040 34 H 2.970567 3.095085 4.331095 4.712678 6.045186 35 H 4.853010 5.237631 6.648638 6.199324 6.863526 36 H 1.085218 2.126522 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288654 4.841483 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675346 2.145878 42 H 2.759200 4.155282 6.490846 6.216835 7.364731 43 H 3.071436 4.103667 6.084774 6.131397 7.412076 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722322 32 H 11.924724 13.243895 13.624961 12.745108 11.370412 33 H 11.060655 12.184833 12.180480 11.044723 9.796935 34 H 7.015318 8.278841 8.687510 7.934709 6.606606 35 H 8.041244 8.861521 8.658049 7.583681 6.612692 36 H 6.244978 7.312060 7.310669 6.236733 4.949915 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390702 3.870537 3.394038 2.146346 1.083397 42 H 8.609170 9.727370 9.769085 8.696823 7.431331 43 H 8.483117 9.704588 9.981001 9.093760 7.780774 31 32 33 34 35 31 C 0.000000 32 H 15.035386 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076709 5.522964 6.069697 0.000000 35 H 9.764666 8.052939 7.048908 4.189956 0.000000 36 H 8.628134 6.888607 4.887032 3.979839 5.095563 37 H 6.626177 9.743992 9.777934 5.031106 7.448041 38 H 4.584320 11.783614 11.265977 6.951111 8.482750 39 H 2.673876 14.058049 13.157534 9.082788 9.814530 40 H 2.675496 13.214884 11.231992 8.519237 7.681284 41 H 4.599064 10.739676 8.923919 6.167828 5.861512 42 H 11.075958 5.193386 2.573586 4.777061 6.232663 43 H 11.342341 4.808170 3.534771 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283905 0.000000 39 H 8.303463 4.712073 2.456257 0.000000 40 H 6.566185 6.320941 4.954723 4.299458 0.000000 41 H 4.166709 4.772109 4.293532 4.954555 2.478842 42 H 2.497737 7.499050 8.825661 10.684832 8.972530 43 H 3.210386 6.966718 8.492563 10.558871 9.547275 41 42 43 41 H 0.000000 42 H 6.632682 0.000000 43 H 7.177255 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2916603334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2575651321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000056 0.000035 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2683 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2287 1522. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001298 -0.000000204 0.000000118 2 9 -0.000000264 -0.000001741 0.000000015 3 9 -0.000001200 0.000000773 -0.000000040 4 8 0.000000993 0.000000385 0.000000129 5 1 0.000001092 0.000000559 0.000000048 6 7 0.000000006 0.000001373 0.000000068 7 7 0.000000744 0.000001048 0.000000024 8 7 0.000000256 0.000001305 -0.000000045 9 7 0.000000090 0.000000032 -0.000000066 10 7 -0.000000889 -0.000001099 0.000000006 11 6 0.000000672 0.000001095 -0.000000095 12 6 -0.000000210 0.000001644 -0.000000116 13 6 0.000000231 0.000001372 0.000000056 14 6 0.000000297 0.000000537 0.000000026 15 6 -0.000000179 0.000000256 0.000000110 16 6 0.000000048 -0.000000688 -0.000000009 17 6 -0.000000473 -0.000001204 -0.000000009 18 6 -0.000001158 -0.000000817 -0.000000037 19 6 -0.000001358 -0.000000633 -0.000000024 20 6 -0.000000995 0.000000267 -0.000000186 21 6 0.000000018 0.000000541 -0.000000135 22 6 0.000000296 0.000000115 -0.000000026 23 6 0.000001025 -0.000000648 0.000000137 24 6 0.000000433 -0.000000411 0.000000026 25 6 0.000000217 -0.000000573 0.000000005 26 6 0.000000490 -0.000000823 0.000000189 27 6 0.000000374 -0.000001060 -0.000000021 28 6 -0.000000377 -0.000000748 0.000000066 29 6 -0.000000776 -0.000000571 -0.000000113 30 6 -0.000000428 -0.000000220 0.000000088 31 6 -0.000000546 -0.000001029 -0.000000199 32 1 0.000000954 0.000000899 0.000000092 33 1 -0.000000669 0.000001773 -0.000000088 34 1 0.000000531 -0.000000696 0.000000049 35 1 -0.000001536 -0.000001421 -0.000000063 36 1 -0.000000436 0.000000708 -0.000000055 37 1 0.000001559 -0.000000764 0.000000075 38 1 0.000001158 -0.000000769 0.000000113 39 1 0.000000696 -0.000001101 0.000000022 40 1 -0.000001327 -0.000000518 -0.000000088 41 1 -0.000000877 -0.000000246 0.000000001 42 1 -0.000000303 0.000001523 -0.000000064 43 1 0.000000522 0.000001778 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 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= -4.64D-11 DEPred=-4.11D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00319 0.00352 0.00663 0.01076 0.01356 Eigenvalues --- 0.01389 0.01584 0.01629 0.01810 0.01839 Eigenvalues --- 0.01908 0.01961 0.02060 0.02091 0.02107 Eigenvalues --- 0.02141 0.02165 0.02168 0.02204 0.02212 Eigenvalues --- 0.02225 0.02254 0.02318 0.02385 0.02444 Eigenvalues --- 0.02491 0.02536 0.02646 0.02691 0.03165 Eigenvalues --- 0.03661 0.04287 0.05086 0.05562 0.05730 Eigenvalues --- 0.05905 0.06285 0.06763 0.07004 0.07463 Eigenvalues --- 0.08240 0.08920 0.09354 0.10655 0.12438 Eigenvalues --- 0.13241 0.15418 0.15857 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16062 0.16110 0.16268 Eigenvalues --- 0.16900 0.17635 0.19534 0.21188 0.21569 Eigenvalues --- 0.22018 0.22622 0.22922 0.23697 0.23904 Eigenvalues --- 0.24065 0.24759 0.24848 0.24996 0.25040 Eigenvalues --- 0.25756 0.25988 0.26145 0.27275 0.28048 Eigenvalues --- 0.29740 0.30258 0.31100 0.32419 0.33198 Eigenvalues --- 0.33479 0.33901 0.34466 0.34982 0.35043 Eigenvalues --- 0.35217 0.35343 0.35400 0.35424 0.35461 Eigenvalues --- 0.35553 0.35623 0.35674 0.35934 0.36054 Eigenvalues --- 0.36112 0.36671 0.38277 0.41349 0.42566 Eigenvalues --- 0.42782 0.44431 0.44970 0.45908 0.46639 Eigenvalues --- 0.47573 0.47803 0.48433 0.49935 0.50517 Eigenvalues --- 0.51993 0.52515 0.52883 0.53704 0.54624 Eigenvalues --- 0.56512 0.57039 0.58389 0.61027 0.62896 Eigenvalues --- 0.64465 0.69359 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.77433922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18695912D-03 Quartic linear search produced a step of -0.13297. Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 -0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 -0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 -0.00000 -0.00000 0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 -0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 -0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 -0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 -0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 0.00000 0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 -0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 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2.08716 -0.00000 -0.00000 0.00000 -0.00000 2.08716 A44 2.19229 -0.00000 -0.00000 -0.00000 -0.00000 2.19228 A45 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A46 2.13670 -0.00000 -0.00000 0.00000 -0.00000 2.13670 A47 1.93137 -0.00000 0.00000 -0.00000 0.00000 1.93137 A48 1.94202 0.00000 0.00000 -0.00000 0.00000 1.94202 A49 1.99246 -0.00000 0.00000 -0.00000 0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 -0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 -0.00000 0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 -0.00000 0.00000 0.00000 1.99627 A56 2.07711 0.00000 -0.00000 0.00000 0.00000 2.07711 A57 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11971 -0.00000 0.00000 -0.00000 0.00000 2.11971 A59 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A60 2.07632 -0.00000 -0.00000 0.00000 -0.00000 2.07632 A61 2.10802 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.03781 D40 -2.58597 -0.00000 0.00000 0.00000 0.00000 -2.58597 D41 2.45198 -0.00000 0.00000 -0.00000 0.00000 2.45198 D42 -0.09618 0.00000 0.00000 0.00000 0.00000 -0.09618 D43 0.07608 0.00000 -0.00000 0.00000 -0.00000 0.07608 D44 2.66663 -0.00000 -0.00000 0.00000 -0.00000 2.66663 D45 -2.38879 0.00000 -0.00000 0.00000 -0.00000 -2.38879 D46 0.20177 -0.00000 -0.00000 0.00000 -0.00000 0.20177 D47 -2.91249 -0.00000 -0.00000 0.00000 -0.00000 -2.91249 D48 0.24614 -0.00000 -0.00000 0.00000 0.00000 0.24614 D49 -0.29181 -0.00000 -0.00000 0.00000 -0.00000 -0.29181 D50 2.86682 -0.00000 -0.00000 0.00000 -0.00000 2.86682 D51 2.25872 0.00000 -0.00000 0.00000 -0.00000 2.25872 D52 -0.86583 0.00000 -0.00000 0.00000 0.00000 -0.86583 D53 0.08923 -0.00000 0.00000 -0.00000 0.00000 0.08923 D54 3.10437 0.00000 0.00000 -0.00000 0.00000 3.10437 D55 -2.48432 -0.00000 0.00000 -0.00000 0.00000 -2.48432 D56 0.53082 0.00000 0.00000 -0.00000 0.00000 0.53082 D57 1.25487 0.00000 0.00000 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0.00001 -0.08223 D76 3.04459 0.00000 0.00001 -0.00000 0.00000 3.04460 D77 1.24681 0.00000 0.00001 -0.00000 0.00001 1.24681 D78 -1.90955 0.00000 0.00000 -0.00000 0.00000 -1.90954 D79 -2.69606 0.00000 0.00001 -0.00000 0.00001 -2.69605 D80 0.43077 0.00000 0.00001 -0.00000 0.00000 0.43077 D81 0.00909 -0.00000 -0.00000 0.00000 -0.00000 0.00909 D82 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D83 -3.12018 -0.00000 -0.00000 0.00000 -0.00000 -3.12018 D84 0.01050 -0.00000 -0.00000 -0.00000 -0.00000 0.01050 D85 -2.95242 -0.00000 -0.00000 -0.00000 -0.00000 -2.95242 D86 0.18989 -0.00000 -0.00000 -0.00000 -0.00000 0.18989 D87 0.20053 -0.00000 -0.00000 -0.00000 -0.00000 0.20053 D88 -2.94034 -0.00000 -0.00000 0.00000 -0.00000 -2.94034 D89 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D90 0.02279 0.00000 0.00000 0.00000 0.00000 0.02279 D91 0.00906 0.00000 -0.00000 0.00000 0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00704 -0.00000 -0.00000 -0.00000 -0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 -0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.196324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678201 5.265773 7.283572 2 9 0 -1.111017 8.030008 3.892813 3 9 0 3.897588 9.709769 3.962298 4 8 0 3.114822 5.645532 4.846762 5 1 0 3.305222 5.419891 3.914580 6 7 0 5.271681 7.433088 0.934567 7 7 0 4.407511 6.016295 2.458063 8 7 0 4.979570 7.079153 3.073167 9 7 0 2.051290 7.512389 8.467069 10 7 0 -0.486815 9.388475 15.400562 11 6 0 4.606351 6.279141 1.178527 12 6 0 5.483534 7.910204 2.148486 13 6 0 4.950069 7.183751 4.521705 14 6 0 3.545551 6.938743 5.042107 15 6 0 2.435123 8.036275 4.933715 16 6 0 1.072693 7.564831 4.587342 17 6 0 0.123247 8.443641 4.216119 18 6 0 0.363708 9.863862 4.398375 19 6 0 1.651389 10.255468 4.347558 20 6 0 2.672414 9.404197 4.442849 21 6 0 3.087090 7.561456 6.294310 22 6 0 2.307772 6.889512 7.353871 23 6 0 1.028158 5.482493 8.855845 24 6 0 1.325804 6.727923 9.335112 25 6 0 0.937911 7.282066 10.646774 26 6 0 0.400848 6.469997 11.652979 27 6 0 0.030688 7.006963 12.875383 28 6 0 0.199825 8.375824 13.111728 29 6 0 0.742297 9.196086 12.116957 30 6 0 1.107100 8.648735 10.896913 31 6 0 -0.179953 8.936388 14.377779 32 1 0 4.258715 5.613549 0.402095 33 1 0 5.981537 8.834233 2.400711 34 1 0 0.846886 6.508619 4.651970 35 1 0 -0.458157 10.489146 4.741396 36 1 0 3.722807 8.338669 6.706017 37 1 0 0.461521 4.693804 9.328502 38 1 0 0.278792 5.404578 11.491283 39 1 0 -0.383076 6.371481 13.650039 40 1 0 0.873966 10.256041 12.302677 41 1 0 1.528091 9.277141 10.121271 42 1 0 5.324966 8.165697 4.797651 43 1 0 5.599279 6.415111 4.949500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188254 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854144 4.945044 4.232378 0.000000 5 H 3.744470 5.129946 4.330846 0.977819 0.000000 6 N 7.610533 7.060196 4.029709 4.811722 4.098829 7 N 5.594457 6.047124 4.020509 2.741239 1.921505 8 N 5.649327 6.218617 2.980164 2.945878 2.502912 9 N 2.566544 5.584974 5.341373 4.209855 5.164886 10 N 9.357857 11.604454 12.253984 11.762827 12.730160 11 C 6.846353 6.566672 4.474475 4.010245 3.149164 12 C 6.916841 6.822400 3.007253 4.245025 3.750439 13 C 4.691660 6.152107 2.793102 2.416591 2.487031 14 C 3.363033 4.918878 2.994745 1.376983 1.906826 15 C 3.710855 3.695758 2.425497 2.487007 2.939587 16 C 3.594714 2.338236 3.601593 2.814481 3.168211 17 C 4.682520 1.341278 3.989130 4.144472 4.399880 18 C 5.585220 2.406954 3.564017 5.056085 5.351209 19 C 5.789469 3.576360 2.343421 4.862340 5.128882 20 C 5.117101 4.062670 1.351057 3.806105 4.068686 21 C 2.869454 4.859098 3.272680 2.401443 3.208893 22 C 1.742937 4.996776 4.688724 2.912801 3.870841 23 C 1.715099 5.974746 7.074623 4.522553 5.441050 24 C 2.543793 6.103454 6.661277 4.951509 5.917027 25 C 3.990563 7.097430 7.702964 6.407599 7.375248 26 C 4.708875 8.058508 9.048198 7.373600 8.331922 27 C 6.083945 9.112446 10.084700 8.707705 9.671471 28 C 6.769447 9.318062 9.958159 9.179399 10.147342 29 C 6.299594 8.510643 8.758892 8.431550 9.386544 30 C 4.982652 7.372943 7.549935 7.046595 8.000634 31 C 8.200849 10.565175 11.211901 10.607807 11.575436 32 H 7.357630 6.845320 5.439161 4.589616 3.644750 33 H 7.422596 7.292288 2.747354 4.936500 4.594801 34 H 3.026728 2.593132 4.475466 2.434419 2.787917 35 H 6.189532 2.682103 4.492988 6.019790 6.367416 36 H 3.735863 5.601361 3.072207 3.328582 4.060266 37 H 2.447283 6.568854 8.109414 5.294504 6.158277 38 H 4.436490 8.158505 9.397658 7.228470 8.158795 39 H 6.782577 9.923914 11.104980 9.500525 10.454100 40 H 7.123270 8.923071 8.888343 9.048143 9.982961 41 H 4.915907 6.878512 6.613217 6.597480 7.520611 42 H 5.280933 6.500694 2.262604 3.352369 3.521168 43 H 4.705712 6.982303 3.837329 2.602947 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625574 6.152780 0.000000 10 N 15.692317 14.241991 13.681338 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423183 12 C 1.321408 2.200126 1.341515 7.201601 14.609856 13 C 3.610147 2.432271 1.452609 4.906814 12.360018 14 C 4.482832 2.875964 2.439846 3.780510 11.382388 15 C 4.939947 3.754928 3.294227 3.592545 10.950848 16 C 5.567011 4.248859 4.218092 4.001586 11.076258 17 C 6.188390 5.228546 5.172238 4.759743 11.240847 18 C 6.480341 5.909393 5.551303 4.993159 11.045249 19 C 5.720214 5.397868 4.773870 4.965357 11.291257 20 C 4.790564 4.292763 3.550328 4.489887 11.404054 21 C 5.789279 4.341408 3.766943 2.407524 9.951614 22 C 7.091381 5.398179 5.049643 1.301142 8.877149 23 C 9.195594 7.255107 7.183477 2.306171 7.770789 24 C 9.307866 7.569487 7.258466 1.376669 6.866863 25 C 10.636322 8.983056 8.586950 2.458409 5.391225 26 C 11.812574 10.040203 9.744175 3.736383 4.832167 27 C 13.047324 11.342775 10.980896 4.875604 3.509407 28 C 13.224815 11.694981 11.193749 5.074081 2.595322 29 C 12.193002 10.809213 10.209114 4.227289 3.511381 30 C 10.865996 9.435923 8.869646 2.843751 4.834318 31 C 14.584244 13.101580 12.564404 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574504 16.177890 33 H 2.148647 3.228254 2.129892 7.348116 14.530756 34 H 5.852566 4.211135 4.460628 4.124698 11.207345 35 H 7.527448 6.992476 6.631735 5.388789 10.715882 36 H 6.043899 4.889514 4.045174 2.564764 9.716899 37 H 10.054822 8.032605 8.076625 3.348709 7.733640 38 H 11.852765 9.950858 9.786020 4.090292 5.633831 39 H 13.956594 12.179335 11.879772 5.838748 3.489605 40 H 12.511710 11.286178 10.589261 4.860617 3.493034 41 H 10.090121 8.811863 8.149824 2.474767 5.651827 42 H 3.932298 3.306859 2.067297 4.960685 12.152930 43 H 4.154911 2.790452 2.084614 5.115226 12.454162 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615599 1.517734 0.000000 15 C 4.680083 4.131126 2.687285 1.565048 0.000000 16 C 5.075407 5.052012 3.896611 2.591105 1.482717 17 C 5.831830 5.769952 4.997891 3.828725 2.454722 18 C 6.420098 5.923800 5.313465 4.369764 2.813792 19 C 5.880963 5.002151 4.510771 3.882127 2.425414 20 C 4.915474 3.924094 3.181872 2.683271 1.472572 21 C 5.488507 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182501 3.884517 2.622742 2.681127 23 C 8.507603 8.410281 6.087728 4.796095 4.887173 24 C 8.803026 8.386424 6.042513 4.837522 4.723841 25 C 10.203480 9.658062 7.322810 6.191119 5.953950 26 C 11.288792 10.873973 8.488812 7.335701 7.193053 27 C 12.581051 12.067133 9.696159 8.585985 8.361273 28 C 12.892433 12.178960 9.888091 8.853128 8.484796 29 C 11.961969 11.113201 8.913062 7.937716 7.470595 30 C 10.597488 9.809872 7.586690 6.568781 6.139910 31 C 14.289504 13.516056 11.248602 10.248158 9.840690 32 H 1.080144 3.134436 4.462588 4.877955 5.452583 33 H 3.148550 1.079562 2.878651 4.062496 4.430563 34 H 5.123576 5.452557 4.160394 2.760436 2.221624 35 H 7.487817 6.976949 6.342145 5.359614 3.797977 36 H 5.964515 4.904573 2.758845 2.181698 2.211476 37 H 9.279816 9.333728 7.032225 5.737959 5.863563 38 H 11.218091 10.984324 8.576788 7.390349 7.387645 39 H 13.432852 13.002712 10.603240 9.479050 9.310644 40 H 12.389235 11.395555 9.305756 8.417702 7.852782 41 H 9.921510 9.004408 6.888204 5.944423 5.410471 42 H 4.144098 2.666176 1.086697 2.175199 2.895937 43 H 3.901875 3.177166 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725787 4.038868 3.620605 2.644912 22 C 3.104056 4.127099 4.621808 4.560528 3.864021 23 C 4.749551 5.578020 6.285454 6.595025 6.128448 24 C 4.827609 5.531177 5.927152 6.117620 5.736728 25 C 6.067524 6.585306 6.785122 7.002163 6.782377 26 C 7.181453 7.699299 8.009306 8.322428 8.108978 27 C 8.371895 8.778123 8.951673 9.268401 9.156041 28 C 8.607251 8.896197 8.841021 9.080241 9.073076 29 C 7.711372 7.960692 7.756659 7.893813 7.915844 30 C 6.402088 6.755963 6.652832 6.765493 6.684002 31 C 9.965087 10.178117 10.037146 10.281008 10.346868 32 H 5.610216 6.297483 7.014734 6.626631 5.763077 33 H 5.521728 6.145554 6.050685 4.955835 3.930073 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480045 4.378063 4.351433 3.677936 2.713043 37 H 5.576282 6.349185 7.144594 7.560270 7.137608 38 H 7.277457 7.885943 8.378650 8.743452 8.450255 39 H 9.256124 9.672075 9.917041 10.283995 10.163943 40 H 8.173647 8.321105 7.930458 7.993016 8.107833 41 H 5.810660 6.126918 5.869547 5.857311 5.793971 42 H 4.299662 5.241499 5.259018 4.250281 2.948864 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332219 9.050942 9.467977 10.897942 33 H 5.015765 6.466241 8.799936 8.613844 9.790043 34 H 2.970566 3.095083 4.331092 4.712673 6.045179 35 H 4.853008 5.237629 6.648639 6.199318 6.863517 36 H 1.085218 2.126522 4.476676 3.905415 4.939800 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288656 4.841484 2.741014 2.737982 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490845 6.216836 7.364734 43 H 3.071435 4.103666 6.084772 6.131398 7.412078 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924723 13.243893 13.624959 12.745106 11.370411 33 H 11.060658 12.184837 12.180485 11.044727 9.796938 34 H 7.015310 8.278832 8.687500 7.934699 6.606598 35 H 8.041233 8.861507 8.658033 7.583666 6.612680 36 H 6.244981 7.312063 7.310672 6.236736 4.949917 37 H 2.926044 4.256370 5.285694 5.303287 4.303274 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609173 9.727374 9.769089 8.696826 7.431334 43 H 8.483120 9.704593 9.981006 9.093763 7.780776 31 32 33 34 35 31 C 0.000000 32 H 15.035384 0.000000 33 H 13.469393 4.163579 0.000000 34 H 10.076698 5.522966 6.069702 0.000000 35 H 9.764648 8.052941 7.048914 4.189956 0.000000 36 H 8.628137 6.888607 4.887034 3.979838 5.095561 37 H 6.626176 9.743990 9.777935 5.031104 7.448042 38 H 4.584320 11.783613 11.265981 6.951104 8.482741 39 H 2.673876 14.058047 13.157538 9.082778 9.814516 40 H 2.675496 13.214882 11.231996 8.519227 7.681267 41 H 4.599064 10.739674 8.923923 6.167821 5.861501 42 H 11.075963 5.193386 2.573586 4.777062 6.232663 43 H 11.342346 4.808170 3.534770 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585507 2.283903 0.000000 39 H 8.303466 4.712073 2.456257 0.000000 40 H 6.566187 6.320942 4.954723 4.299458 0.000000 41 H 4.166710 4.772110 4.293533 4.954555 2.478841 42 H 2.497738 7.499049 8.825665 10.684836 8.972533 43 H 3.210386 6.966714 8.492567 10.558876 9.547279 41 42 43 41 H 0.000000 42 H 6.632685 0.000000 43 H 7.177257 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241882 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2918205248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2577253215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000008 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2282 1637. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1893 59. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001180 -0.000000151 0.000000084 2 9 -0.000000286 -0.000001791 -0.000000042 3 9 -0.000001242 0.000000783 0.000000021 4 8 0.000001012 0.000000431 0.000000069 5 1 0.000001100 0.000000513 0.000000067 6 7 -0.000000009 0.000001417 -0.000000003 7 7 0.000000856 0.000001015 0.000000017 8 7 0.000000192 0.000001347 -0.000000026 9 7 0.000000213 -0.000000021 -0.000000047 10 7 -0.000000786 -0.000001105 0.000000052 11 6 0.000000664 0.000001040 -0.000000017 12 6 -0.000000233 0.000001608 -0.000000034 13 6 0.000000194 0.000001377 0.000000002 14 6 0.000000278 0.000000585 0.000000042 15 6 -0.000000268 0.000000278 -0.000000021 16 6 0.000000091 -0.000000692 0.000000065 17 6 -0.000000479 -0.000001120 0.000000006 18 6 -0.000001285 -0.000001024 -0.000000104 19 6 -0.000001240 -0.000000366 -0.000000062 20 6 -0.000000879 0.000000116 -0.000000075 21 6 0.000000010 0.000000442 0.000000020 22 6 0.000000342 0.000000127 -0.000000072 23 6 0.000001028 -0.000000588 0.000000060 24 6 0.000000409 -0.000000409 0.000000055 25 6 0.000000183 -0.000000530 0.000000024 26 6 0.000000524 -0.000000797 0.000000144 27 6 0.000000406 -0.000000841 0.000000059 28 6 -0.000000357 -0.000000775 0.000000091 29 6 -0.000000829 -0.000000643 0.000000032 30 6 -0.000000496 -0.000000290 0.000000044 31 6 -0.000000599 -0.000001080 -0.000000319 32 1 0.000000984 0.000000873 0.000000052 33 1 -0.000000708 0.000001828 -0.000000081 34 1 0.000000533 -0.000000709 0.000000031 35 1 -0.000001546 -0.000001395 -0.000000096 36 1 -0.000000406 0.000000736 -0.000000054 37 1 0.000001506 -0.000000793 0.000000098 38 1 0.000001166 -0.000000823 0.000000084 39 1 0.000000730 -0.000001109 0.000000031 40 1 -0.000001317 -0.000000530 -0.000000094 41 1 -0.000000876 -0.000000228 -0.000000059 42 1 -0.000000327 0.000001550 -0.000000060 43 1 0.000000572 0.000001744 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000078 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 147 237 DE= -3.68D-11 DEPred=-3.20D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00346 0.00408 0.00672 0.01078 0.01355 Eigenvalues --- 0.01387 0.01584 0.01633 0.01812 0.01840 Eigenvalues --- 0.01908 0.01962 0.02061 0.02093 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02442 Eigenvalues --- 0.02496 0.02536 0.02644 0.02692 0.03196 Eigenvalues --- 0.03668 0.04403 0.05079 0.05553 0.05729 Eigenvalues --- 0.05907 0.06286 0.06778 0.07012 0.07472 Eigenvalues --- 0.08241 0.08903 0.09348 0.10653 0.12421 Eigenvalues --- 0.13247 0.15412 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16110 0.16265 Eigenvalues --- 0.16886 0.17633 0.19533 0.21191 0.21530 Eigenvalues --- 0.22018 0.22628 0.22924 0.23703 0.23902 Eigenvalues --- 0.24084 0.24756 0.24852 0.24993 0.25040 Eigenvalues --- 0.25784 0.25988 0.26106 0.27279 0.28046 Eigenvalues --- 0.29729 0.30255 0.31098 0.32318 0.33199 Eigenvalues --- 0.33469 0.33901 0.34454 0.34983 0.35045 Eigenvalues --- 0.35216 0.35344 0.35399 0.35422 0.35460 Eigenvalues --- 0.35535 0.35625 0.35674 0.35924 0.36054 Eigenvalues --- 0.36110 0.36672 0.38232 0.41310 0.42566 Eigenvalues --- 0.42784 0.44354 0.44957 0.45907 0.46639 Eigenvalues --- 0.47582 0.47788 0.48436 0.49934 0.50510 Eigenvalues --- 0.51998 0.52484 0.52865 0.53618 0.54628 Eigenvalues --- 0.56270 0.56869 0.58371 0.60683 0.62069 Eigenvalues --- 0.64367 0.69208 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.11811039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46382497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 -0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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0.00000 -0.00715 D96 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-2.575215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678144 5.265794 7.283556 2 9 0 -1.111007 8.029990 3.892731 3 9 0 3.897591 9.709777 3.962321 4 8 0 3.114817 5.645535 4.846768 5 1 0 3.305230 5.419889 3.914590 6 7 0 5.271695 7.433090 0.934587 7 7 0 4.407537 6.016288 2.458082 8 7 0 4.979578 7.079155 3.073187 9 7 0 2.051274 7.512394 8.467070 10 7 0 -0.486739 9.388452 15.400604 11 6 0 4.606379 6.279134 1.178547 12 6 0 5.483535 7.910211 2.148506 13 6 0 4.950065 7.183756 4.521724 14 6 0 3.545542 6.938748 5.042113 15 6 0 2.435112 8.036277 4.933703 16 6 0 1.072690 7.564826 4.587308 17 6 0 0.123248 8.443630 4.216061 18 6 0 0.363699 9.863853 4.398313 19 6 0 1.651380 10.255466 4.347523 20 6 0 2.672406 9.404199 4.442840 21 6 0 3.087065 7.561464 6.294308 22 6 0 2.307741 6.889521 7.353866 23 6 0 1.028110 5.482511 8.855832 24 6 0 1.325779 6.727932 9.335110 25 6 0 0.937903 7.282069 10.646779 26 6 0 0.400855 6.469995 11.652988 27 6 0 0.030714 7.006954 12.875400 28 6 0 0.199858 8.375814 13.111751 29 6 0 0.742316 9.196080 12.116976 30 6 0 1.107098 8.648736 10.896924 31 6 0 -0.179897 8.936371 14.377813 32 1 0 4.258757 5.613535 0.402114 33 1 0 5.981523 8.834248 2.400732 34 1 0 0.846886 6.508613 4.651936 35 1 0 -0.458176 10.489135 4.741311 36 1 0 3.722775 8.338681 6.706018 37 1 0 0.461461 4.693828 9.328485 38 1 0 0.278797 5.404577 11.491287 39 1 0 -0.383038 6.371469 13.650059 40 1 0 0.873990 10.256034 12.302701 41 1 0 1.528079 9.277146 10.121279 42 1 0 5.324957 8.165703 4.797671 43 1 0 5.599272 6.415117 4.949525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188240 0.000000 3 F 5.975411 5.283236 0.000000 4 O 2.854149 4.945038 4.232380 0.000000 5 H 3.744474 5.129938 4.330855 0.977818 0.000000 6 N 7.610531 7.060155 4.029719 4.811718 4.098826 7 N 5.594464 6.047110 4.020527 2.741241 1.921506 8 N 5.649333 6.218599 2.980172 2.945877 2.502911 9 N 2.566544 5.585025 5.341362 4.209854 5.164887 10 N 9.357857 11.604579 12.253975 11.762826 12.730162 11 C 6.846354 6.566643 4.474493 4.010244 3.149163 12 C 6.916841 6.822365 3.007254 4.245021 3.750436 13 C 4.691669 6.152100 2.793101 2.416591 2.487030 14 C 3.363037 4.918876 2.994744 1.376983 1.906827 15 C 3.710847 3.695758 2.425496 2.487007 2.939589 16 C 3.594701 2.338236 3.601595 2.814477 3.168208 17 C 4.682507 1.341278 3.989132 4.144467 4.399875 18 C 5.585207 2.406954 3.564017 5.056082 5.351206 19 C 5.789459 3.576362 2.343421 4.862340 5.128885 20 C 5.117091 4.062670 1.351057 3.806105 4.068690 21 C 2.869455 4.859105 3.272670 2.401442 3.208893 22 C 1.742937 4.996796 4.688714 2.912801 3.870842 23 C 1.715099 5.974768 7.074613 4.522557 5.441054 24 C 2.543793 6.103505 6.661267 4.951510 5.917029 25 C 3.990563 7.097506 7.702954 6.407599 7.375250 26 C 4.708875 8.058591 9.048188 7.373598 8.331921 27 C 6.083945 9.112545 10.084690 8.707703 9.671471 28 C 6.769447 9.318170 9.958151 9.179398 10.147344 29 C 6.299593 8.510745 8.758884 8.431551 9.386548 30 C 4.982652 7.373029 7.549926 7.046597 8.000639 31 C 8.200849 10.565294 11.211892 10.607806 11.575438 32 H 7.357631 6.845292 5.439183 4.589616 3.644750 33 H 7.422594 7.292248 2.747341 4.936495 4.594797 34 H 3.026717 2.593131 4.475469 2.434414 2.787912 35 H 6.189521 2.682102 4.492987 6.019789 6.367413 36 H 3.735867 5.601368 3.072188 3.328581 4.060265 37 H 2.447283 6.568870 8.109405 5.294509 6.158283 38 H 4.436489 8.158579 9.397646 7.228465 8.158791 39 H 6.782577 9.924016 11.104970 9.500521 10.454099 40 H 7.123270 8.923177 8.888335 9.048146 9.982967 41 H 4.915907 6.878589 6.613208 6.597484 7.520617 42 H 5.280942 6.500691 2.262598 3.352368 3.521167 43 H 4.705729 6.982297 3.837327 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252806 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192417 6.625576 6.152775 0.000000 10 N 15.692311 14.241991 13.681326 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821258 15.423184 12 C 1.321408 2.200126 1.341515 7.201592 14.609841 13 C 3.610147 2.432270 1.452609 4.906806 12.359998 14 C 4.482827 2.875966 2.439845 3.780508 11.382384 15 C 4.939936 3.754932 3.294224 3.592557 10.950872 16 C 5.566989 4.248856 4.218082 4.001616 11.076317 17 C 6.188357 5.228538 5.172223 4.759786 11.240942 18 C 6.480310 5.909389 5.551292 4.993201 11.045346 19 C 5.720194 5.397872 4.773865 4.965383 11.291318 20 C 4.790554 4.292771 3.550327 4.489895 11.404079 21 C 5.789274 4.341410 3.766942 2.407523 9.951612 22 C 7.091376 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255112 7.183479 2.306171 7.770790 24 C 9.307861 7.569490 7.258463 1.376669 6.866863 25 C 10.636316 8.983058 8.586945 2.458409 5.391225 26 C 11.812567 10.040201 9.744166 3.736382 4.832168 27 C 13.047317 11.342774 10.980886 4.875603 3.509408 28 C 13.224809 11.694981 11.193741 5.074080 2.595322 29 C 12.192999 10.809216 10.209108 4.227290 3.511381 30 C 10.865993 9.435928 8.869642 2.843752 4.834318 31 C 14.584238 13.101580 12.564394 6.476319 1.159582 32 H 2.149500 2.100322 3.130855 8.574507 16.177899 33 H 2.148647 3.228254 2.129892 7.348103 14.530733 34 H 5.852544 4.211129 4.460618 4.124728 11.207403 35 H 7.527415 6.992472 6.631725 5.388841 10.716008 36 H 6.043894 4.889516 4.045173 2.564756 9.716885 37 H 10.054821 8.032612 8.076628 3.348709 7.733641 38 H 11.852755 9.950854 9.786009 4.090288 5.633832 39 H 13.956585 12.179332 11.879761 5.838746 3.489606 40 H 12.511708 11.286183 10.589256 4.860619 3.493033 41 H 10.090119 8.811870 8.149823 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960676 12.152906 43 H 4.154913 2.790446 2.084614 5.115216 12.454127 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615594 1.517734 0.000000 15 C 4.680080 4.131114 2.687286 1.565049 0.000000 16 C 5.075394 5.051990 3.896608 2.591104 1.482717 17 C 5.831809 5.769922 4.997886 3.828724 2.454722 18 C 6.420081 5.923771 5.313464 4.369764 2.813792 19 C 5.880956 5.002130 4.510772 3.882129 2.425416 20 C 4.915475 3.924081 3.181873 2.683271 1.472571 21 C 5.488506 4.801288 2.599132 1.471723 1.581688 22 C 6.617467 6.182495 3.884517 2.622742 2.681130 23 C 8.507605 8.410277 6.087730 4.796097 4.887174 24 C 8.803027 8.386417 6.042508 4.837522 4.723851 25 C 10.203481 9.658053 7.322800 6.191118 5.953965 26 C 11.288790 10.873961 8.488798 7.335697 7.193068 27 C 12.581050 12.067120 9.696142 8.585981 8.361291 28 C 12.892434 12.178948 9.888075 8.853125 8.484817 29 C 11.961973 11.113191 8.913049 7.937715 7.470616 30 C 10.597492 9.809864 7.586681 6.568781 6.139929 31 C 14.289505 13.516042 11.248584 10.248155 9.840713 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062489 4.430545 34 H 5.123561 5.452536 4.160390 2.760434 2.221624 35 H 7.487798 6.976921 6.342146 5.359616 3.797979 36 H 5.964514 4.904567 2.758846 2.181697 2.211475 37 H 9.279819 9.333726 7.032230 5.737962 5.863563 38 H 11.218086 10.984310 8.576773 7.390343 7.387655 39 H 13.432849 13.002697 10.603221 9.479045 9.310662 40 H 12.389240 11.395546 9.305744 8.417703 7.852805 41 H 9.921515 9.004402 6.888199 5.944425 5.410490 42 H 4.144099 2.666176 1.086697 2.175199 2.895939 43 H 3.901872 3.177170 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725794 4.038876 3.620610 2.644910 22 C 3.104067 4.127115 4.621822 4.560536 3.864020 23 C 4.749560 5.578035 6.285466 6.595030 6.128446 24 C 4.827636 5.531217 5.927189 6.117642 5.736734 25 C 6.067562 6.585365 6.785179 7.002198 6.782389 26 C 7.181493 7.699362 8.009367 8.322465 8.108991 27 C 8.371942 8.778198 8.951746 9.268445 9.156058 28 C 8.607303 8.896278 8.841104 9.080292 9.073097 29 C 7.711422 7.960772 7.756741 7.893865 7.915865 30 C 6.402132 6.756031 6.652901 6.765536 6.684019 31 C 9.965144 10.178206 10.037237 10.281065 10.346892 32 H 5.610206 6.297464 7.014719 6.626627 5.763082 33 H 5.521702 6.145518 6.050650 4.955804 3.930052 34 H 1.082012 2.111381 3.399328 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480048 4.378069 4.351441 3.677940 2.713038 37 H 5.576288 6.349195 7.144600 7.560272 7.137604 38 H 7.277491 7.885998 8.378702 8.743482 8.450263 39 H 9.256171 9.672151 9.917116 10.284040 10.163960 40 H 8.173700 8.321188 7.930546 7.993072 8.107857 41 H 5.810702 6.126981 5.869612 5.857352 5.793988 42 H 4.299661 5.241497 5.259019 4.250284 2.948865 43 H 4.684333 5.885548 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092822 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127036 4.133962 3.767927 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050945 9.467981 10.897947 33 H 5.015755 6.466232 8.799930 8.613833 9.790028 34 H 2.970569 3.095095 4.331105 4.712702 6.045219 35 H 4.853019 5.237648 6.648655 6.199365 6.863590 36 H 1.085218 2.126520 4.476676 3.905410 4.939792 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288651 4.841481 2.741016 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154675 5.889921 4.632301 3.404502 41 H 4.474339 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490847 6.216829 7.364722 43 H 3.071439 4.103667 6.084777 6.131390 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243898 13.624967 12.745116 11.370419 33 H 11.060641 12.184818 12.180466 11.044710 9.796923 34 H 7.015352 8.278880 8.687552 7.934749 6.606642 35 H 8.041312 8.861603 8.658141 7.583772 6.612769 36 H 6.244970 7.312051 7.310660 6.236725 4.949908 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609157 9.727354 9.769070 8.696810 7.431322 43 H 8.483098 9.704566 9.980979 9.093741 7.780760 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469372 4.163579 0.000000 34 H 10.076754 5.522953 6.069678 0.000000 35 H 9.764767 8.052923 7.048879 4.189956 0.000000 36 H 8.628123 6.888607 4.887025 3.979841 5.095574 37 H 6.626177 9.743994 9.777930 5.031114 7.448052 38 H 4.584320 11.783612 11.265963 6.951140 8.482808 39 H 2.673876 14.058051 13.157518 9.082827 9.814612 40 H 2.675495 13.214894 11.231979 8.519279 7.681381 41 H 4.599064 10.739684 8.923910 6.167861 5.861585 42 H 11.075941 5.193387 2.573586 4.777061 6.232668 43 H 11.342315 4.808167 3.534778 4.762612 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585496 2.283910 0.000000 39 H 8.303453 4.712076 2.456258 0.000000 40 H 6.566177 6.320939 4.954723 4.299458 0.000000 41 H 4.166703 4.772106 4.293532 4.954555 2.478842 42 H 2.497739 7.499052 8.825648 10.684815 8.972518 43 H 3.210390 6.966722 8.492544 10.558846 9.547258 41 42 43 41 H 0.000000 42 H 6.632676 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642007 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2908593903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2567642044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000042 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3225 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2247 2156. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 -0.000000317 0.000000111 2 9 -0.000000078 -0.000001664 0.000000086 3 9 -0.000000940 0.000000804 -0.000000165 4 8 0.000000992 0.000000326 0.000000180 5 1 0.000001102 0.000000602 0.000000032 6 7 -0.000000017 0.000001363 0.000000168 7 7 0.000000684 0.000001022 0.000000010 8 7 0.000000240 0.000001335 0.000000004 9 7 0.000000047 0.000000048 0.000000123 10 7 -0.000000917 -0.000001109 0.000000006 11 6 0.000000698 0.000001090 -0.000000188 12 6 -0.000000149 0.000001696 -0.000000214 13 6 0.000000311 0.000001370 0.000000017 14 6 0.000000330 0.000000367 -0.000000074 15 6 -0.000000155 0.000000163 0.000000231 16 6 0.000000009 -0.000000756 -0.000000024 17 6 -0.000000658 -0.000001166 -0.000000095 18 6 -0.000001120 -0.000000741 0.000000029 19 6 -0.000001577 -0.000000745 -0.000000013 20 6 -0.000001140 0.000000442 -0.000000171 21 6 0.000000031 0.000000573 -0.000000270 22 6 0.000000133 0.000000084 0.000000042 23 6 0.000001018 -0.000000611 0.000000188 24 6 0.000000454 -0.000000398 -0.000000041 25 6 0.000000233 -0.000000633 -0.000000029 26 6 0.000000478 -0.000000830 0.000000154 27 6 0.000000363 -0.000001287 -0.000000079 28 6 -0.000000388 -0.000000714 0.000000086 29 6 -0.000000705 -0.000000484 -0.000000273 30 6 -0.000000380 -0.000000198 0.000000096 31 6 -0.000000557 -0.000000954 -0.000000091 32 1 0.000000953 0.000000904 0.000000128 33 1 -0.000000675 0.000001731 -0.000000093 34 1 0.000000543 -0.000000660 0.000000060 35 1 -0.000001494 -0.000001472 -0.000000088 36 1 -0.000000368 0.000000765 -0.000000010 37 1 0.000001606 -0.000000721 0.000000036 38 1 0.000001150 -0.000000715 0.000000141 39 1 0.000000690 -0.000001107 0.000000035 40 1 -0.000001332 -0.000000499 -0.000000084 41 1 -0.000000911 -0.000000259 0.000000045 42 1 -0.000000284 0.000001554 -0.000000049 43 1 0.000000482 0.000001803 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 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 0.000000253 RMS 0.000000072 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= 2.73D-12 DEPred=-2.58D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00346 0.00408 0.00672 0.01078 0.01355 Eigenvalues --- 0.01387 0.01584 0.01633 0.01812 0.01840 Eigenvalues --- 0.01908 0.01962 0.02061 0.02093 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02442 Eigenvalues --- 0.02496 0.02536 0.02644 0.02692 0.03196 Eigenvalues --- 0.03668 0.04403 0.05079 0.05553 0.05729 Eigenvalues --- 0.05907 0.06286 0.06778 0.07012 0.07472 Eigenvalues --- 0.08241 0.08903 0.09348 0.10653 0.12421 Eigenvalues --- 0.13247 0.15412 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16110 0.16265 Eigenvalues --- 0.16886 0.17633 0.19533 0.21191 0.21530 Eigenvalues --- 0.22018 0.22628 0.22924 0.23703 0.23902 Eigenvalues --- 0.24084 0.24756 0.24852 0.24993 0.25040 Eigenvalues --- 0.25784 0.25988 0.26106 0.27279 0.28046 Eigenvalues --- 0.29729 0.30255 0.31098 0.32318 0.33199 Eigenvalues --- 0.33469 0.33901 0.34454 0.34983 0.35045 Eigenvalues --- 0.35216 0.35344 0.35399 0.35422 0.35460 Eigenvalues --- 0.35535 0.35625 0.35674 0.35924 0.36054 Eigenvalues --- 0.36110 0.36672 0.38232 0.41310 0.42566 Eigenvalues --- 0.42784 0.44354 0.44957 0.45907 0.46639 Eigenvalues --- 0.47582 0.47788 0.48436 0.49934 0.50510 Eigenvalues --- 0.51998 0.52484 0.52865 0.53618 0.54628 Eigenvalues --- 0.56270 0.56869 0.58371 0.60683 0.62069 Eigenvalues --- 0.64367 0.69208 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.97633909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46382566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 -0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20087 D65 -0.02395 -0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82826 0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75176 -0.00000 0.00000 -0.00001 -0.00001 2.75176 D74 -0.25906 -0.00000 0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08226 0.00000 0.00000 0.00002 0.00002 -0.08224 D76 3.04457 0.00000 0.00000 0.00002 0.00002 3.04459 D77 1.24679 0.00000 0.00000 0.00002 0.00002 1.24681 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3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.438037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678184 5.265780 7.283567 2 9 0 -1.111016 8.030005 3.892790 3 9 0 3.897586 9.709772 3.962299 4 8 0 3.114820 5.645534 4.846764 5 1 0 3.305225 5.419892 3.914583 6 7 0 5.271689 7.433084 0.934573 7 7 0 4.407522 6.016291 2.458071 8 7 0 4.979574 7.079153 3.073173 9 7 0 2.051283 7.512392 8.467069 10 7 0 -0.486789 9.388466 15.400576 11 6 0 4.606364 6.279135 1.178535 12 6 0 5.483536 7.910205 2.148491 13 6 0 4.950067 7.183755 4.521711 14 6 0 3.545547 6.938746 5.042108 15 6 0 2.435119 8.036277 4.933711 16 6 0 1.072690 7.564831 4.587331 17 6 0 0.123245 8.443639 4.216103 18 6 0 0.363703 9.863861 4.398357 19 6 0 1.651385 10.255468 4.347547 20 6 0 2.672410 9.404199 4.442844 21 6 0 3.087081 7.561460 6.294309 22 6 0 2.307761 6.889516 7.353868 23 6 0 1.028144 5.482498 8.855841 24 6 0 1.325795 6.727926 9.335111 25 6 0 0.937908 7.282066 10.646775 26 6 0 0.400848 6.469996 11.652981 27 6 0 0.030695 7.006959 12.875388 28 6 0 0.199836 8.375820 13.111736 29 6 0 0.742304 9.196083 12.116963 30 6 0 1.107100 8.648735 10.896917 31 6 0 -0.179934 8.936381 14.377790 32 1 0 4.258734 5.613538 0.402103 33 1 0 5.981533 8.834237 2.400716 34 1 0 0.846885 6.508618 4.651959 35 1 0 -0.458164 10.489144 4.741373 36 1 0 3.722796 8.338674 6.706017 37 1 0 0.461505 4.693811 9.328496 38 1 0 0.278790 5.404578 11.491283 39 1 0 -0.383066 6.371476 13.650044 40 1 0 0.873976 10.256037 12.302686 41 1 0 1.528088 9.277142 10.121275 42 1 0 5.324961 8.165702 4.797656 43 1 0 5.599276 6.415116 4.949510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188250 0.000000 3 F 5.975419 5.283233 0.000000 4 O 2.854145 4.945044 4.232379 0.000000 5 H 3.744471 5.129947 4.330847 0.977819 0.000000 6 N 7.610532 7.060190 4.029712 4.811720 4.098827 7 N 5.594459 6.047126 4.020515 2.741240 1.921505 8 N 5.649328 6.218616 2.980167 2.945877 2.502911 9 N 2.566544 5.584988 5.341373 4.209855 5.164887 10 N 9.357857 11.604491 12.253986 11.762826 12.730161 11 C 6.846353 6.566671 4.474481 4.010244 3.149162 12 C 6.916841 6.822393 3.007254 4.245023 3.750437 13 C 4.691662 6.152106 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487007 2.939588 16 C 3.594711 2.338236 3.601593 2.814480 3.168212 17 C 4.682516 1.341278 3.989130 4.144471 4.399881 18 C 5.585217 2.406954 3.564017 5.056085 5.351210 19 C 5.789466 3.576360 2.343421 4.862340 5.128883 20 C 5.117099 4.062670 1.351057 3.806106 4.068688 21 C 2.869455 4.859099 3.272680 2.401443 3.208893 22 C 1.742937 4.996780 4.688724 2.912801 3.870841 23 C 1.715099 5.974752 7.074623 4.522554 5.441052 24 C 2.543793 6.103468 6.661278 4.951509 5.917028 25 C 3.990563 7.097451 7.702966 6.407599 7.375249 26 C 4.708875 8.058531 9.048200 7.373599 8.331922 27 C 6.083945 9.112474 10.084701 8.707704 9.671471 28 C 6.769447 9.318094 9.958162 9.179398 10.147343 29 C 6.299594 8.510673 8.758895 8.431550 9.386545 30 C 4.982652 7.372968 7.549937 7.046596 8.000636 31 C 8.200849 10.565210 11.211903 10.607806 11.575437 32 H 7.357630 6.845321 5.439168 4.589615 3.644749 33 H 7.422596 7.292279 2.747351 4.936499 4.594799 34 H 3.026725 2.593132 4.475466 2.434418 2.787918 35 H 6.189529 2.682103 4.492988 6.019791 6.367417 36 H 3.735864 5.601363 3.072206 3.328582 4.060265 37 H 2.447283 6.568859 8.109414 5.294505 6.158279 38 H 4.436490 8.158524 9.397658 7.228469 8.158794 39 H 6.782577 9.923943 11.104981 9.500523 10.454100 40 H 7.123270 8.923103 8.888346 9.048143 9.982963 41 H 4.915907 6.878535 6.613220 6.597481 7.520613 42 H 5.280936 6.500692 2.262603 3.352369 3.521168 43 H 4.705716 6.982303 3.837329 2.602948 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192423 6.625575 6.152779 0.000000 10 N 15.692317 14.241991 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423184 12 C 1.321408 2.200126 1.341515 7.201600 14.609853 13 C 3.610147 2.432271 1.452609 4.906811 12.360010 14 C 4.482831 2.875965 2.439846 3.780510 11.382387 15 C 4.939946 3.754932 3.294228 3.592549 10.950856 16 C 5.567008 4.248862 4.218092 4.001594 11.076276 17 C 6.188386 5.228549 5.172237 4.759755 11.240876 18 C 6.480339 5.909397 5.551303 4.993170 11.045278 19 C 5.720213 5.397873 4.773871 4.965364 11.291277 20 C 4.790564 4.292769 3.550329 4.489891 11.404064 21 C 5.789279 4.341409 3.766943 2.407524 9.951613 22 C 7.091381 5.398181 5.049643 1.301142 8.877149 23 C 9.195593 7.255108 7.183477 2.306171 7.770789 24 C 9.307865 7.569488 7.258465 1.376669 6.866863 25 C 10.636321 8.983056 8.586949 2.458409 5.391225 26 C 11.812573 10.040202 9.744172 3.736383 4.832167 27 C 13.047323 11.342775 10.980893 4.875604 3.509407 28 C 13.224814 11.694981 11.193747 5.074080 2.595322 29 C 12.193003 10.809214 10.209113 4.227289 3.511381 30 C 10.865997 9.435925 8.869645 2.843751 4.834318 31 C 14.584244 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574506 16.177894 33 H 2.148646 3.228254 2.129892 7.348114 14.530751 34 H 5.852562 4.211136 4.460627 4.124706 11.207363 35 H 7.527445 6.992481 6.631736 5.388802 10.715920 36 H 6.043899 4.889515 4.045174 2.564761 9.716894 37 H 10.054821 8.032606 8.076625 3.348709 7.733641 38 H 11.852763 9.950857 9.786017 4.090291 5.633831 39 H 13.956592 12.179333 11.879769 5.838748 3.489605 40 H 12.511711 11.286180 10.589260 4.860617 3.493034 41 H 10.090122 8.811866 8.149824 2.474767 5.651827 42 H 3.932298 3.306860 2.067297 4.960683 12.152922 43 H 4.154912 2.790450 2.084614 5.115221 12.454147 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060495 3.615598 1.517734 0.000000 15 C 4.680086 4.131124 2.687285 1.565048 0.000000 16 C 5.075407 5.052008 3.896611 2.591105 1.482718 17 C 5.831831 5.769947 4.997891 3.828725 2.454723 18 C 6.420100 5.923796 5.313466 4.369765 2.813792 19 C 5.880967 5.002148 4.510771 3.882127 2.425414 20 C 4.915478 3.924092 3.181872 2.683271 1.472572 21 C 5.488508 4.801294 2.599130 1.471724 1.581687 22 C 6.617468 6.182500 3.884517 2.622742 2.681127 23 C 8.507603 8.410280 6.087728 4.796096 4.887174 24 C 8.803027 8.386423 6.042511 4.837522 4.723845 25 C 10.203481 9.658060 7.322807 6.191119 5.953955 26 C 11.288792 10.873971 8.488807 7.335700 7.193058 27 C 12.581051 12.067130 9.696153 8.585983 8.361279 28 C 12.892434 12.178958 9.888085 8.853127 8.484802 29 C 11.961972 11.113199 8.913057 7.937715 7.470602 30 C 10.597491 9.809871 7.586686 6.568781 6.139916 31 C 14.289505 13.516053 11.248596 10.248157 9.840698 32 H 1.080144 3.134436 4.462588 4.877956 5.452587 33 H 3.148550 1.079562 2.878652 4.062495 4.430559 34 H 5.123575 5.452553 4.160394 2.760436 2.221624 35 H 7.487819 6.976945 6.342146 5.359615 3.797978 36 H 5.964516 4.904572 2.758844 2.181698 2.211476 37 H 9.279816 9.333727 7.032226 5.737960 5.863564 38 H 11.218089 10.984321 8.576784 7.390347 7.387648 39 H 13.432851 13.002708 10.603234 9.479049 9.310650 40 H 12.389238 11.395554 9.305751 8.417702 7.852789 41 H 9.921514 9.004408 6.888201 5.944424 5.410478 42 H 4.144099 2.666176 1.086697 2.175199 2.895937 43 H 3.901874 3.177167 1.093293 2.121454 3.555321 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441978 2.733556 2.354442 1.332754 0.000000 21 C 2.640370 3.725789 4.038870 3.620605 2.644912 22 C 3.104058 4.127103 4.621811 4.560529 3.864021 23 C 4.749554 5.578025 6.285457 6.595026 6.128449 24 C 4.827617 5.531188 5.927162 6.117626 5.736731 25 C 6.067535 6.585323 6.785138 7.002174 6.782382 26 C 7.181465 7.699317 8.009323 8.322439 8.108983 27 C 8.371909 8.778145 8.951694 9.268414 9.156048 28 C 8.607267 8.896221 8.841045 9.080257 9.073085 29 C 7.711387 7.960716 7.756684 7.893830 7.915853 30 C 6.402102 6.755984 6.652853 6.765507 6.684009 31 C 9.965104 10.178143 10.037173 10.281026 10.346878 32 H 5.610218 6.297486 7.014738 6.626636 5.763082 33 H 5.521722 6.145546 6.050678 4.955828 3.930069 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351436 3.677937 2.713043 37 H 5.576285 6.349189 7.144596 7.560271 7.137609 38 H 7.277466 7.885957 8.378664 8.743461 8.450259 39 H 9.256138 9.672097 9.917062 10.284008 10.163950 40 H 8.173664 8.321130 7.930485 7.993034 8.107842 41 H 5.810673 6.126938 5.869567 5.857325 5.793979 42 H 4.299661 5.241498 5.259017 4.250280 2.948863 43 H 4.684336 5.885551 6.293555 5.540443 4.214009 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277332 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826464 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050942 9.467978 10.897944 33 H 5.015763 6.466240 8.799935 8.613842 9.790040 34 H 2.970566 3.095085 4.331096 4.712681 6.045190 35 H 4.853010 5.237632 6.648643 6.199331 6.863537 36 H 1.085218 2.126521 4.476676 3.905414 4.939798 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654665 3.404962 40 H 6.946883 6.154673 5.889922 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216834 7.364730 43 H 3.071435 4.103665 6.084772 6.131393 7.412071 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243895 13.624963 12.745111 11.370415 33 H 11.060655 12.184833 12.180481 11.044723 9.796936 34 H 7.015322 8.278846 8.687516 7.934714 6.606611 35 H 8.041254 8.861534 8.658064 7.583697 6.612706 36 H 6.244978 7.312059 7.310668 6.236732 4.949914 37 H 2.926045 4.256371 5.285694 5.303287 4.303273 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609169 9.727368 9.769083 8.696821 7.431330 43 H 8.483112 9.704582 9.980994 9.093753 7.780768 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469388 4.163579 0.000000 34 H 10.076715 5.522966 6.069696 0.000000 35 H 9.764683 8.052945 7.048907 4.189956 0.000000 36 H 8.628132 6.888608 4.887033 3.979839 5.095564 37 H 6.626177 9.743990 9.777934 5.031108 7.448045 38 H 4.584320 11.783612 11.265977 6.951114 8.482759 39 H 2.673876 14.058048 13.157534 9.082793 9.814543 40 H 2.675495 13.214888 11.231993 8.519243 7.681301 41 H 4.599063 10.739679 8.923921 6.167834 5.861526 42 H 11.075956 5.193386 2.573586 4.777062 6.232663 43 H 11.342333 4.808169 3.534773 4.762615 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585504 2.283905 0.000000 39 H 8.303462 4.712074 2.456257 0.000000 40 H 6.566184 6.320942 4.954723 4.299458 0.000000 41 H 4.166708 4.772109 4.293533 4.954555 2.478841 42 H 2.497738 7.499050 8.825661 10.684830 8.972528 43 H 3.210384 6.966715 8.492559 10.558864 9.547268 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177250 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241876 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2913532760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2572580841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000027 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2420 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1949 1827. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001163 -0.000000110 0.000000004 2 9 -0.000000416 -0.000001830 -0.000000079 3 9 -0.000001147 0.000000858 0.000000016 4 8 0.000001018 0.000000475 0.000000040 5 1 0.000001101 0.000000478 0.000000071 6 7 -0.000000001 0.000001439 -0.000000007 7 7 0.000000841 0.000000961 0.000000017 8 7 0.000000214 0.000001389 -0.000000013 9 7 0.000000201 -0.000000127 -0.000000070 10 7 -0.000000761 -0.000001152 -0.000000073 11 6 0.000000647 0.000001059 0.000000006 12 6 -0.000000229 0.000001579 -0.000000025 13 6 0.000000168 0.000001376 0.000000014 14 6 0.000000265 0.000000691 0.000000033 15 6 -0.000000521 0.000000110 -0.000000104 16 6 0.000000110 -0.000000592 0.000000091 17 6 -0.000000136 -0.000001173 0.000000092 18 6 -0.000001503 -0.000001203 -0.000000128 19 6 -0.000001241 -0.000000010 -0.000000134 20 6 -0.000000804 -0.000000203 0.000000048 21 6 -0.000000024 0.000000435 0.000000046 22 6 0.000000415 0.000000110 -0.000000016 23 6 0.000001043 -0.000000537 0.000000055 24 6 0.000000460 -0.000000283 0.000000122 25 6 0.000000156 -0.000000507 0.000000029 26 6 0.000000657 -0.000000736 -0.000000019 27 6 0.000000353 -0.000001039 0.000000032 28 6 -0.000000287 -0.000000879 -0.000000133 29 6 -0.000000722 -0.000000505 -0.000000139 30 6 -0.000000550 -0.000000487 -0.000000062 31 6 -0.000000771 -0.000000837 0.000000282 32 1 0.000000982 0.000000874 0.000000046 33 1 -0.000000722 0.000001830 -0.000000076 34 1 0.000000550 -0.000000601 0.000000037 35 1 -0.000001511 -0.000001377 -0.000000108 36 1 -0.000000414 0.000000769 -0.000000057 37 1 0.000001468 -0.000000833 0.000000119 38 1 0.000001163 -0.000000843 0.000000092 39 1 0.000000701 -0.000001117 0.000000110 40 1 -0.000001324 -0.000000478 -0.000000042 41 1 -0.000000865 -0.000000219 -0.000000048 42 1 -0.000000330 0.000001542 -0.000000057 43 1 0.000000602 0.000001702 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 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 0.000000319 RMS 0.000000089 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 147 239 DE= 1.55D-11 DEPred=-1.44D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00345 0.00468 0.00676 0.01083 0.01354 Eigenvalues --- 0.01387 0.01583 0.01639 0.01812 0.01841 Eigenvalues --- 0.01908 0.01964 0.02061 0.02094 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02438 Eigenvalues --- 0.02500 0.02536 0.02642 0.02692 0.03205 Eigenvalues --- 0.03672 0.04495 0.05076 0.05543 0.05729 Eigenvalues --- 0.05909 0.06286 0.06787 0.07020 0.07475 Eigenvalues --- 0.08243 0.08888 0.09342 0.10653 0.12412 Eigenvalues --- 0.13237 0.15408 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16105 0.16263 Eigenvalues --- 0.16875 0.17632 0.19531 0.21194 0.21492 Eigenvalues --- 0.22018 0.22629 0.22923 0.23708 0.23901 Eigenvalues --- 0.24099 0.24751 0.24859 0.24991 0.25037 Eigenvalues --- 0.25789 0.25986 0.26048 0.27276 0.28047 Eigenvalues --- 0.29704 0.30250 0.31097 0.32247 0.33198 Eigenvalues --- 0.33482 0.33902 0.34445 0.34982 0.35041 Eigenvalues --- 0.35216 0.35341 0.35399 0.35422 0.35461 Eigenvalues --- 0.35539 0.35624 0.35674 0.35916 0.36055 Eigenvalues --- 0.36116 0.36671 0.38127 0.41302 0.42566 Eigenvalues --- 0.42784 0.44403 0.44909 0.45908 0.46639 Eigenvalues --- 0.47545 0.47791 0.48432 0.49906 0.50523 Eigenvalues --- 0.51989 0.52413 0.52867 0.53512 0.54625 Eigenvalues --- 0.56056 0.56793 0.58372 0.60265 0.61758 Eigenvalues --- 0.64349 0.69150 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.51442854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.45481838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 -0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 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2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 -0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R41 2.64443 0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 0.00000 0.00000 2.71316 R45 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R47 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 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=-3.737404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678124 5.265802 7.283550 2 9 0 -1.111003 8.029983 3.892698 3 9 0 3.897593 9.709780 3.962331 4 8 0 3.114815 5.645537 4.846771 5 1 0 3.305233 5.419889 3.914595 6 7 0 5.271699 7.433089 0.934595 7 7 0 4.407544 6.016285 2.458089 8 7 0 4.979580 7.079155 3.073194 9 7 0 2.051268 7.512397 8.467072 10 7 0 -0.486714 9.388442 15.400620 11 6 0 4.606388 6.279131 1.178554 12 6 0 5.483535 7.910213 2.148513 13 6 0 4.950063 7.183758 4.521731 14 6 0 3.545538 6.938750 5.042115 15 6 0 2.435107 8.036279 4.933700 16 6 0 1.072689 7.564825 4.587296 17 6 0 0.123249 8.443626 4.216037 18 6 0 0.363696 9.863850 4.398285 19 6 0 1.651377 10.255466 4.347506 20 6 0 2.672403 9.404200 4.442836 21 6 0 3.087056 7.561467 6.294308 22 6 0 2.307730 6.889526 7.353864 23 6 0 1.028094 5.482518 8.855829 24 6 0 1.325771 6.727935 9.335110 25 6 0 0.937902 7.282069 10.646782 26 6 0 0.400858 6.469993 11.652991 27 6 0 0.030724 7.006950 12.875407 28 6 0 0.199870 8.375809 13.111761 29 6 0 0.742323 9.196078 12.116984 30 6 0 1.107098 8.648736 10.896929 31 6 0 -0.179878 8.936363 14.377826 32 1 0 4.258769 5.613530 0.402121 33 1 0 5.981519 8.834252 2.400739 34 1 0 0.846886 6.508612 4.651926 35 1 0 -0.458184 10.489132 4.741273 36 1 0 3.722763 8.338686 6.706018 37 1 0 0.461441 4.693837 9.328480 38 1 0 0.278799 5.404576 11.491289 39 1 0 -0.383024 6.371463 13.650067 40 1 0 0.873998 10.256031 12.302711 41 1 0 1.528076 9.277148 10.121283 42 1 0 5.324955 8.165705 4.797678 43 1 0 5.599268 6.415119 4.949535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188238 0.000000 3 F 5.975407 5.283238 0.000000 4 O 2.854150 4.945035 4.232381 0.000000 5 H 3.744474 5.129933 4.330858 0.977819 0.000000 6 N 7.610529 7.060137 4.029724 4.811717 4.098825 7 N 5.594465 6.047102 4.020535 2.741242 1.921507 8 N 5.649334 6.218590 2.980176 2.945877 2.502910 9 N 2.566544 5.585047 5.341358 4.209854 5.164887 10 N 9.357858 11.604629 12.253973 11.762825 12.730163 11 C 6.846353 6.566629 4.474501 4.010243 3.149162 12 C 6.916840 6.822350 3.007256 4.245019 3.750434 13 C 4.691672 6.152097 2.793100 2.416590 2.487029 14 C 3.363038 4.918874 2.994742 1.376983 1.906827 15 C 3.710844 3.695757 2.425496 2.487007 2.939590 16 C 3.594697 2.338236 3.601597 2.814476 3.168206 17 C 4.682504 1.341278 3.989133 4.144465 4.399872 18 C 5.585206 2.406953 3.564018 5.056081 5.351204 19 C 5.789458 3.576362 2.343421 4.862341 5.128885 20 C 5.117088 4.062670 1.351057 3.806105 4.068691 21 C 2.869455 4.859108 3.272665 2.401441 3.208893 22 C 1.742937 4.996804 4.688709 2.912801 3.870842 23 C 1.715099 5.974779 7.074609 4.522557 5.441055 24 C 2.543793 6.103527 6.661263 4.951510 5.917029 25 C 3.990563 7.097538 7.702951 6.407598 7.375251 26 C 4.708874 8.058626 9.048184 7.373596 8.331920 27 C 6.083945 9.112585 10.084687 8.707701 9.671470 28 C 6.769447 9.318213 9.958148 9.179397 10.147344 29 C 6.299593 8.510786 8.758881 8.431551 9.386549 30 C 4.982652 7.373065 7.549922 7.046597 8.000640 31 C 8.200850 10.565341 11.211890 10.607805 11.575439 32 H 7.357630 6.845278 5.439192 4.589616 3.644750 33 H 7.422593 7.292233 2.747338 4.936494 4.594795 34 H 3.026712 2.593130 4.475470 2.434413 2.787911 35 H 6.189521 2.682101 4.492987 6.019789 6.367411 36 H 3.735868 5.601372 3.072179 3.328581 4.060265 37 H 2.447284 6.568880 8.109401 5.294510 6.158283 38 H 4.436489 8.158609 9.397642 7.228462 8.158789 39 H 6.782577 9.924057 11.104967 9.500519 10.454098 40 H 7.123270 8.923219 8.888333 9.048146 9.982969 41 H 4.915906 6.878621 6.613205 6.597485 7.520619 42 H 5.280945 6.500689 2.262595 3.352368 3.521167 43 H 4.705734 6.982294 3.837325 2.602946 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625576 6.152774 0.000000 10 N 15.692310 14.241991 13.681323 7.618070 0.000000 11 C 1.354169 1.321301 2.090208 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201590 14.609838 13 C 3.610147 2.432270 1.452609 4.906804 12.359992 14 C 4.482826 2.875967 2.439845 3.780508 11.382384 15 C 4.939932 3.754934 3.294224 3.592562 10.950881 16 C 5.566980 4.248854 4.218078 4.001628 11.076339 17 C 6.188342 5.228532 5.172217 4.759805 11.240980 18 C 6.480296 5.909384 5.551286 4.993221 11.045387 19 C 5.720184 5.397871 4.773862 4.965396 11.291345 20 C 4.790550 4.292774 3.550327 4.489900 11.404091 21 C 5.789272 4.341411 3.766942 2.407523 9.951612 22 C 7.091374 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255113 7.183479 2.306171 7.770790 24 C 9.307859 7.569491 7.258462 1.376668 6.866863 25 C 10.636315 8.983058 8.586943 2.458409 5.391225 26 C 11.812564 10.040200 9.744162 3.736381 4.832168 27 C 13.047315 11.342773 10.980883 4.875602 3.509408 28 C 13.224808 11.694981 11.193738 5.074080 2.595323 29 C 12.192998 10.809218 10.209107 4.227290 3.511381 30 C 10.865993 9.435929 8.869641 2.843753 4.834318 31 C 14.584237 13.101581 12.564392 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177903 33 H 2.148647 3.228254 2.129892 7.348099 14.530728 34 H 5.852536 4.211128 4.460614 4.124737 11.207423 35 H 7.527400 6.992467 6.631720 5.388866 10.716063 36 H 6.043893 4.889517 4.045173 2.564753 9.716881 37 H 10.054819 8.032613 8.076629 3.348709 7.733641 38 H 11.852751 9.950851 9.786005 4.090287 5.633832 39 H 13.956582 12.179330 11.879756 5.838746 3.489606 40 H 12.511708 11.286185 10.589256 4.860620 3.493034 41 H 10.090120 8.811873 8.149823 2.474771 5.651828 42 H 3.932299 3.306860 2.067298 4.960674 12.152899 43 H 4.154914 2.790444 2.084613 5.115212 12.454116 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060493 3.615592 1.517734 0.000000 15 C 4.680080 4.131110 2.687287 1.565049 0.000000 16 C 5.075388 5.051982 3.896606 2.591103 1.482716 17 C 5.831799 5.769909 4.997884 3.828723 2.454722 18 C 6.420071 5.923759 5.313463 4.369765 2.813793 19 C 5.880951 5.002121 4.510773 3.882130 2.425417 20 C 4.915475 3.924077 3.181874 2.683271 1.472571 21 C 5.488506 4.801286 2.599132 1.471723 1.581688 22 C 6.617467 6.182493 3.884517 2.622742 2.681131 23 C 8.507604 8.410276 6.087730 4.796097 4.887175 24 C 8.803027 8.386415 6.042506 4.837521 4.723855 25 C 10.203481 9.658050 7.322797 6.191117 5.953971 26 C 11.288789 10.873957 8.488792 7.335696 7.193073 27 C 12.581049 12.067116 9.696136 8.585979 8.361298 28 C 12.892435 12.178945 9.888070 8.853124 8.484825 29 C 11.961975 11.113189 8.913045 7.937715 7.470625 30 C 10.597493 9.809862 7.586678 6.568781 6.139936 31 C 14.289507 13.516039 11.248579 10.248155 9.840722 32 H 1.080144 3.134436 4.462588 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062486 4.430540 34 H 5.123557 5.452530 4.160389 2.760434 2.221623 35 H 7.487787 6.976908 6.342147 5.359618 3.797980 36 H 5.964513 4.904565 2.758846 2.181697 2.211475 37 H 9.279819 9.333725 7.032231 5.737963 5.863563 38 H 11.218083 10.984305 8.576767 7.390340 7.387659 39 H 13.432848 13.002693 10.603215 9.479043 9.310668 40 H 12.389243 11.395544 9.305741 8.417703 7.852814 41 H 9.921518 9.004401 6.888197 5.944426 5.410498 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901871 3.177172 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346872 0.000000 20 C 2.441978 2.733556 2.354440 1.332755 0.000000 21 C 2.640374 3.725797 4.038880 3.620613 2.644910 22 C 3.104071 4.127123 4.621831 4.560542 3.864021 23 C 4.749565 5.578044 6.285474 6.595035 6.128446 24 C 4.827647 5.531235 5.927207 6.117653 5.736737 25 C 6.067577 6.585390 6.785206 7.002215 6.782395 26 C 7.181508 7.699389 8.009395 8.322482 8.108997 27 C 8.371959 8.778229 8.951779 9.268466 9.156065 28 C 8.607323 8.896312 8.841140 9.080316 9.073106 29 C 7.711441 7.960804 7.756777 7.893888 7.915875 30 C 6.402149 6.756060 6.652933 6.765557 6.684027 31 C 9.965165 10.178243 10.037277 10.281091 10.346903 32 H 5.610201 6.297454 7.014709 6.626623 5.763082 33 H 5.521693 6.145504 6.050636 4.955793 3.930044 34 H 1.082012 2.111381 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480049 4.378073 4.351446 3.677943 2.713037 37 H 5.576291 6.349202 7.144607 7.560276 7.137604 38 H 7.277504 7.886021 8.378726 8.743497 8.450268 39 H 9.256189 9.672182 9.917148 10.284061 10.163968 40 H 8.173720 8.321222 7.930584 7.993097 8.107867 41 H 5.810718 6.127008 5.869643 5.857372 5.793996 42 H 4.299661 5.241497 5.259021 4.250286 2.948867 43 H 4.684332 5.885546 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508899 1.400121 27 C 7.277329 5.973775 4.413123 3.780040 2.421865 28 C 7.448265 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727469 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050945 9.467981 10.897948 33 H 5.015753 6.466230 8.799928 8.613829 9.790024 34 H 2.970570 3.095098 4.331109 4.712711 6.045232 35 H 4.853026 5.237660 6.648667 6.199390 6.863625 36 H 1.085218 2.126520 4.476676 3.905408 4.939789 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741016 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404963 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474340 3.737273 4.031199 2.675347 2.145878 42 H 2.759202 4.155281 6.490847 6.216827 7.364718 43 H 3.071440 4.103667 6.084777 6.131387 7.412056 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408431 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924726 13.243899 13.624969 12.745119 11.370422 33 H 11.060636 12.184813 12.180460 11.044705 9.796920 34 H 7.015365 8.278895 8.687569 7.934765 6.606656 35 H 8.041349 8.861646 8.658189 7.583820 6.612811 36 H 6.244967 7.312047 7.310656 6.236722 4.949906 37 H 2.926048 4.256372 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385319 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609151 9.727348 9.769064 8.696806 7.431318 43 H 8.483090 9.704556 9.980969 9.093733 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469367 4.163579 0.000000 34 H 10.076773 5.522949 6.069671 0.000000 35 H 9.764819 8.052911 7.048865 4.189956 0.000000 36 H 8.628120 6.888606 4.887023 3.979842 5.095582 37 H 6.626177 9.743994 9.777929 5.031117 7.448062 38 H 4.584321 11.783610 11.265957 6.951152 8.482840 39 H 2.673877 14.058051 13.157512 9.082843 9.814656 40 H 2.675496 13.214898 11.231976 8.519296 7.681432 41 H 4.599064 10.739688 8.923907 6.167875 5.861625 42 H 11.075935 5.193387 2.573587 4.777060 6.232671 43 H 11.342305 4.808165 3.534781 4.762610 7.302991 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283912 0.000000 39 H 8.303450 4.712077 2.456258 0.000000 40 H 6.566174 6.320938 4.954723 4.299458 0.000000 41 H 4.166701 4.772105 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825642 10.684808 8.972514 43 H 3.210392 6.966724 8.492535 10.558835 9.547250 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177242 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241861 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2904169105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2563217344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000042 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3248 242. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000307 0.000000156 2 9 -0.000000106 -0.000001677 0.000000089 3 9 -0.000001115 0.000000752 -0.000000122 4 8 0.000000996 0.000000340 0.000000139 5 1 0.000001093 0.000000603 0.000000060 6 7 0.000000013 0.000001356 0.000000114 7 7 0.000000692 0.000001068 0.000000009 8 7 0.000000240 0.000001307 -0.000000008 9 7 0.000000062 0.000000081 0.000000040 10 7 -0.000000921 -0.000001096 0.000000019 11 6 0.000000683 0.000001097 -0.000000141 12 6 -0.000000173 0.000001668 -0.000000184 13 6 0.000000293 0.000001378 0.000000024 14 6 0.000000322 0.000000364 -0.000000036 15 6 -0.000000027 0.000000290 0.000000253 16 6 0.000000045 -0.000000769 -0.000000032 17 6 -0.000000763 -0.000001176 -0.000000116 18 6 -0.000001058 -0.000000657 0.000000021 19 6 -0.000001422 -0.000000891 0.000000012 20 6 -0.000001123 0.000000530 -0.000000254 21 6 0.000000032 0.000000589 -0.000000242 22 6 0.000000196 0.000000112 -0.000000007 23 6 0.000001020 -0.000000646 0.000000170 24 6 0.000000424 -0.000000457 -0.000000034 25 6 0.000000235 -0.000000613 -0.000000009 26 6 0.000000445 -0.000000833 0.000000213 27 6 0.000000369 -0.000001175 -0.000000052 28 6 -0.000000390 -0.000000718 0.000000077 29 6 -0.000000760 -0.000000532 -0.000000178 30 6 -0.000000376 -0.000000167 0.000000136 31 6 -0.000000521 -0.000001026 -0.000000225 32 1 0.000000948 0.000000901 0.000000116 33 1 -0.000000663 0.000001753 -0.000000083 34 1 0.000000520 -0.000000736 0.000000052 35 1 -0.000001529 -0.000001461 -0.000000060 36 1 -0.000000408 0.000000727 -0.000000024 37 1 0.000001611 -0.000000726 0.000000040 38 1 0.000001151 -0.000000725 0.000000136 39 1 0.000000697 -0.000001092 0.000000012 40 1 -0.000001333 -0.000000524 -0.000000090 41 1 -0.000000896 -0.000000253 0.000000026 42 1 -0.000000294 0.000001538 -0.000000056 43 1 0.000000488 0.000001803 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000079 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= -4.09D-12 DEPred=-3.74D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00345 0.00468 0.00676 0.01083 0.01354 Eigenvalues --- 0.01387 0.01583 0.01639 0.01812 0.01841 Eigenvalues --- 0.01908 0.01964 0.02061 0.02094 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02438 Eigenvalues --- 0.02500 0.02536 0.02642 0.02692 0.03205 Eigenvalues --- 0.03672 0.04495 0.05076 0.05543 0.05729 Eigenvalues --- 0.05909 0.06286 0.06787 0.07020 0.07475 Eigenvalues --- 0.08243 0.08888 0.09342 0.10653 0.12412 Eigenvalues --- 0.13237 0.15408 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16105 0.16263 Eigenvalues --- 0.16875 0.17632 0.19531 0.21194 0.21492 Eigenvalues --- 0.22018 0.22629 0.22923 0.23708 0.23901 Eigenvalues --- 0.24099 0.24751 0.24859 0.24991 0.25037 Eigenvalues --- 0.25789 0.25986 0.26048 0.27276 0.28047 Eigenvalues --- 0.29704 0.30250 0.31097 0.32247 0.33198 Eigenvalues --- 0.33482 0.33902 0.34445 0.34982 0.35041 Eigenvalues --- 0.35216 0.35341 0.35399 0.35422 0.35461 Eigenvalues --- 0.35539 0.35624 0.35674 0.35916 0.36055 Eigenvalues --- 0.36116 0.36671 0.38127 0.41302 0.42566 Eigenvalues --- 0.42784 0.44403 0.44909 0.45908 0.46639 Eigenvalues --- 0.47545 0.47791 0.48432 0.49906 0.50523 Eigenvalues --- 0.51989 0.52413 0.52867 0.53512 0.54625 Eigenvalues --- 0.56056 0.56793 0.58372 0.60265 0.61758 Eigenvalues --- 0.64349 0.69150 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-8.86375991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.45481934D-03 Quartic linear search produced a step of -0.49079. 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 3.29367 0.00000 0.00000 -0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 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2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 -0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 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0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 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 0.000017 0.000004 NO Predicted change in Energy=-1.886696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678154 5.265791 7.283558 2 9 0 -1.111010 8.029994 3.892742 3 9 0 3.897589 9.709776 3.962313 4 8 0 3.114817 5.645536 4.846767 5 1 0 3.305229 5.419891 3.914589 6 7 0 5.271696 7.433085 0.934585 7 7 0 4.407535 6.016287 2.458081 8 7 0 4.979578 7.079154 3.073184 9 7 0 2.051274 7.512395 8.467070 10 7 0 -0.486748 9.388452 15.400600 11 6 0 4.606379 6.279131 1.178545 12 6 0 5.483537 7.910208 2.148503 13 6 0 4.950064 7.183758 4.521722 14 6 0 3.545542 6.938749 5.042111 15 6 0 2.435112 8.036279 4.933705 16 6 0 1.072689 7.564829 4.587313 17 6 0 0.123246 8.443633 4.216069 18 6 0 0.363699 9.863856 4.398319 19 6 0 1.651380 10.255467 4.347525 20 6 0 2.672406 9.404200 4.442839 21 6 0 3.087067 7.561465 6.294308 22 6 0 2.307744 6.889522 7.353866 23 6 0 1.028118 5.482508 8.855835 24 6 0 1.325782 6.727931 9.335110 25 6 0 0.937904 7.282068 10.646779 26 6 0 0.400852 6.469995 11.652986 27 6 0 0.030710 7.006954 12.875398 28 6 0 0.199854 8.375814 13.111749 29 6 0 0.742315 9.196080 12.116975 30 6 0 1.107100 8.648735 10.896924 31 6 0 -0.179903 8.936371 14.377810 32 1 0 4.258755 5.613531 0.402114 33 1 0 5.981527 8.834244 2.400728 34 1 0 0.846884 6.508616 4.651942 35 1 0 -0.458175 10.489139 4.741320 36 1 0 3.722778 8.338680 6.706017 37 1 0 0.461473 4.693823 9.328488 38 1 0 0.278792 5.404577 11.491285 39 1 0 -0.383045 6.371469 13.650056 40 1 0 0.873990 10.256033 12.302700 41 1 0 1.528083 9.277145 10.121280 42 1 0 5.324956 8.165705 4.797667 43 1 0 5.599272 6.415120 4.949524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188245 0.000000 3 F 5.975414 5.283235 0.000000 4 O 2.854148 4.945040 4.232379 0.000000 5 H 3.744473 5.129940 4.330852 0.977819 0.000000 6 N 7.610531 7.060166 4.029718 4.811718 4.098825 7 N 5.594461 6.047116 4.020525 2.741240 1.921505 8 N 5.649331 6.218604 2.980171 2.945877 2.502910 9 N 2.566544 5.585017 5.341367 4.209854 5.164887 10 N 9.357858 11.604564 12.253982 11.762826 12.730162 11 C 6.846353 6.566652 4.474491 4.010244 3.149162 12 C 6.916840 6.822373 3.007255 4.245021 3.750435 13 C 4.691667 6.152102 2.793101 2.416591 2.487030 14 C 3.363036 4.918876 2.994744 1.376983 1.906826 15 C 3.710849 3.695758 2.425496 2.487007 2.939589 16 C 3.594705 2.338236 3.601595 2.814478 3.168210 17 C 4.682511 1.341278 3.989132 4.144468 4.399877 18 C 5.585212 2.406953 3.564017 5.056083 5.351207 19 C 5.789463 3.576361 2.343421 4.862340 5.128884 20 C 5.117094 4.062670 1.351057 3.806105 4.068689 21 C 2.869455 4.859104 3.272673 2.401442 3.208893 22 C 1.742937 4.996792 4.688717 2.912801 3.870842 23 C 1.715099 5.974767 7.074617 4.522555 5.441053 24 C 2.543793 6.103498 6.661272 4.951509 5.917029 25 C 3.990563 7.097496 7.702960 6.407598 7.375250 26 C 4.708874 8.058580 9.048193 7.373598 8.331921 27 C 6.083945 9.112532 10.084696 8.707702 9.671470 28 C 6.769447 9.318157 9.958156 9.179398 10.147344 29 C 6.299593 8.510733 8.758890 8.431550 9.386547 30 C 4.982652 7.373019 7.549932 7.046596 8.000638 31 C 8.200850 10.565279 11.211899 10.607806 11.575438 32 H 7.357630 6.845302 5.439180 4.589615 3.644749 33 H 7.422595 7.292257 2.747345 4.936496 4.594796 34 H 3.026719 2.593131 4.475468 2.434416 2.787915 35 H 6.189526 2.682102 4.492987 6.019790 6.367415 36 H 3.735866 5.601368 3.072194 3.328581 4.060265 37 H 2.447283 6.568872 8.109409 5.294508 6.158281 38 H 4.436489 8.158567 9.397651 7.228466 8.158792 39 H 6.782577 9.924002 11.104976 9.500521 10.454099 40 H 7.123270 8.923165 8.888341 9.048145 9.982966 41 H 4.915907 6.878581 6.613214 6.597483 7.520616 42 H 5.280940 6.500690 2.262598 3.352369 3.521167 43 H 4.705724 6.982299 3.837326 2.602947 2.706327 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192420 6.625575 6.152777 0.000000 10 N 15.692315 14.241991 13.681329 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201595 14.609846 13 C 3.610147 2.432270 1.452609 4.906807 12.360000 14 C 4.482829 2.875966 2.439846 3.780509 11.382385 15 C 4.939940 3.754934 3.294226 3.592555 10.950869 16 C 5.566996 4.248860 4.218086 4.001611 11.076309 17 C 6.188366 5.228542 5.172228 4.759780 11.240931 18 C 6.480319 5.909392 5.551296 4.993196 11.045337 19 C 5.720200 5.397873 4.773867 4.965381 11.291314 20 C 4.790559 4.292772 3.550329 4.489896 11.404080 21 C 5.789276 4.341410 3.766943 2.407524 9.951613 22 C 7.091378 5.398182 5.049642 1.301142 8.877149 23 C 9.195591 7.255110 7.183478 2.306171 7.770790 24 C 9.307863 7.569489 7.258464 1.376669 6.866863 25 C 10.636319 8.983057 8.586946 2.458409 5.391225 26 C 11.812569 10.040201 9.744167 3.736382 4.832168 27 C 13.047319 11.342773 10.980888 4.875603 3.509408 28 C 13.224812 11.694981 11.193742 5.074080 2.595323 29 C 12.193002 10.809216 10.209109 4.227289 3.511381 30 C 10.865996 9.435927 8.869643 2.843752 4.834318 31 C 14.584242 13.101580 12.564396 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177899 33 H 2.148646 3.228254 2.129892 7.348107 14.530740 34 H 5.852551 4.211133 4.460621 4.124721 11.207394 35 H 7.527425 6.992475 6.631729 5.388835 10.715997 36 H 6.043896 4.889516 4.045173 2.564757 9.716887 37 H 10.054820 8.032609 8.076627 3.348709 7.733641 38 H 11.852758 9.950853 9.786011 4.090289 5.633831 39 H 13.956587 12.179331 11.879762 5.838747 3.489606 40 H 12.511711 11.286183 10.589258 4.860618 3.493034 41 H 10.090122 8.811870 8.149824 2.474769 5.651828 42 H 3.932299 3.306860 2.067297 4.960678 12.152909 43 H 4.154913 2.790447 2.084614 5.115215 12.454129 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615595 1.517734 0.000000 15 C 4.680084 4.131118 2.687286 1.565049 0.000000 16 C 5.075400 5.051996 3.896608 2.591104 1.482717 17 C 5.831817 5.769929 4.997887 3.828724 2.454722 18 C 6.420088 5.923779 5.313464 4.369765 2.813793 19 C 5.880961 5.002136 4.510772 3.882128 2.425415 20 C 4.915478 3.924086 3.181873 2.683271 1.472571 21 C 5.488507 4.801290 2.599131 1.471723 1.581687 22 C 6.617468 6.182497 3.884517 2.622742 2.681129 23 C 8.507604 8.410278 6.087729 4.796096 4.887175 24 C 8.803027 8.386419 6.042508 4.837522 4.723850 25 C 10.203482 9.658055 7.322801 6.191118 5.953964 26 C 11.288790 10.873964 8.488799 7.335698 7.193066 27 C 12.581051 12.067123 9.696144 8.585981 8.361289 28 C 12.892435 12.178951 9.888077 8.853125 8.484814 29 C 11.961974 11.113194 8.913050 7.937715 7.470614 30 C 10.597493 9.809867 7.586681 6.568781 6.139927 31 C 14.289507 13.516046 11.248586 10.248156 9.840711 32 H 1.080144 3.134436 4.462588 4.877956 5.452586 33 H 3.148550 1.079562 2.878652 4.062491 4.430551 34 H 5.123568 5.452542 4.160391 2.760434 2.221623 35 H 7.487806 6.976928 6.342146 5.359617 3.797979 36 H 5.964515 4.904569 2.758845 2.181697 2.211476 37 H 9.279817 9.333726 7.032227 5.737961 5.863564 38 H 11.218086 10.984313 8.576776 7.390344 7.387654 39 H 13.432850 13.002701 10.603223 9.479046 9.310660 40 H 12.389242 11.395550 9.305745 8.417703 7.852803 41 H 9.921517 9.004405 6.888198 5.944425 5.410489 42 H 4.144099 2.666177 1.086697 2.175199 2.895938 43 H 3.901873 3.177170 1.093293 2.121454 3.555322 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762592 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332754 0.000000 21 C 2.640371 3.725793 4.038875 3.620609 2.644911 22 C 3.104064 4.127113 4.621821 4.560536 3.864021 23 C 4.749560 5.578036 6.285468 6.595032 6.128448 24 C 4.827632 5.531213 5.927186 6.117641 5.736735 25 C 6.067557 6.585358 6.785174 7.002196 6.782390 26 C 7.181487 7.699354 8.009361 8.322462 8.108991 27 C 8.371935 8.778188 8.951739 9.268442 9.156058 28 C 8.607296 8.896269 8.841096 9.080289 9.073097 29 C 7.711416 7.960763 7.756734 7.893862 7.915866 30 C 6.402127 6.756024 6.652896 6.765534 6.684020 31 C 9.965136 10.178196 10.037229 10.281061 10.346892 32 H 5.610212 6.297473 7.014726 6.626632 5.763084 33 H 5.521708 6.145526 6.050658 4.955811 3.930057 34 H 1.082012 2.111381 3.399328 3.844317 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480047 4.378069 4.351442 3.677941 2.713041 37 H 5.576289 6.349197 7.144604 7.560275 7.137608 38 H 7.277485 7.885990 8.378696 8.743480 8.450264 39 H 9.256164 9.672141 9.917108 10.284037 10.163960 40 H 8.173693 8.321179 7.930539 7.993069 8.107857 41 H 5.810697 6.126976 5.869608 5.857351 5.793989 42 H 4.299660 5.241497 5.259018 4.250282 2.948864 43 H 4.684334 5.885548 6.293555 5.540444 4.214010 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862198 3.588012 2.540479 1.475802 0.000000 26 C 6.092823 4.721724 3.031938 2.508899 1.400121 27 C 7.277331 5.973775 4.413122 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127036 4.133961 3.767927 2.485271 1.399635 31 C 8.826464 7.727469 6.624250 5.707286 4.231643 32 H 6.315477 7.332220 9.050944 9.467980 10.897946 33 H 5.015758 6.466235 8.799931 8.613836 9.790033 34 H 2.970568 3.095091 4.331103 4.712696 6.045211 35 H 4.853018 5.237647 6.648658 6.199363 6.863584 36 H 1.085218 2.126521 4.476676 3.905411 4.939793 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288652 4.841482 2.741015 2.737982 2.161618 39 H 8.219781 6.866639 5.076041 4.654666 3.404962 40 H 6.946884 6.154674 5.889922 4.632301 3.404502 41 H 4.474339 3.737271 4.031201 2.675347 2.145878 42 H 2.759201 4.155281 6.490846 6.216830 7.364723 43 H 3.071437 4.103665 6.084773 6.131389 7.412062 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722322 32 H 11.924725 13.243897 13.624967 12.745116 11.370419 33 H 11.060646 12.184824 12.180471 11.044715 9.796928 34 H 7.015344 8.278871 8.687543 7.934741 6.606634 35 H 8.041304 8.861594 8.658131 7.583763 6.612763 36 H 6.244972 7.312053 7.310661 6.236726 4.949910 37 H 2.926046 4.256372 5.285694 5.303286 4.303272 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609160 9.727358 9.769072 8.696812 7.431323 43 H 8.483099 9.704567 9.980979 9.093740 7.780759 31 32 33 34 35 31 C 0.000000 32 H 15.035393 0.000000 33 H 13.469378 4.163579 0.000000 34 H 10.076745 5.522960 6.069684 0.000000 35 H 9.764756 8.052931 7.048887 4.189956 0.000000 36 H 8.628126 6.888607 4.887028 3.979840 5.095575 37 H 6.626177 9.743992 9.777931 5.031113 7.448057 38 H 4.584320 11.783611 11.265968 6.951132 8.482801 39 H 2.673877 14.058050 13.157523 9.082818 9.814603 40 H 2.675496 13.214894 11.231985 8.519271 7.681372 41 H 4.599064 10.739685 8.923914 6.167855 5.861580 42 H 11.075944 5.193386 2.573586 4.777060 6.232666 43 H 11.342316 4.808167 3.534777 4.762613 7.302989 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585499 2.283908 0.000000 39 H 8.303456 4.712075 2.456257 0.000000 40 H 6.566178 6.320941 4.954723 4.299459 0.000000 41 H 4.166704 4.772108 4.293532 4.954556 2.478842 42 H 2.497738 7.499051 8.825652 10.684819 8.972519 43 H 3.210386 6.966718 8.492546 10.558848 9.547256 41 42 43 41 H 0.000000 42 H 6.632677 0.000000 43 H 7.177243 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241867 0.0642008 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2907628693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2566676896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001148 -0.000000240 0.000000031 2 9 -0.000000231 -0.000001769 -0.000000005 3 9 -0.000001037 0.000000842 -0.000000036 4 8 0.000000993 0.000000402 0.000000081 5 1 0.000001106 0.000000524 0.000000061 6 7 -0.000000008 0.000001414 0.000000050 7 7 0.000000799 0.000000970 0.000000012 8 7 0.000000219 0.000001364 0.000000008 9 7 0.000000167 -0.000000057 0.000000090 10 7 -0.000000851 -0.000001081 0.000000084 11 6 0.000000673 0.000001081 -0.000000049 12 6 -0.000000222 0.000001621 -0.000000114 13 6 0.000000226 0.000001365 -0.000000008 14 6 0.000000345 0.000000554 -0.000000005 15 6 -0.000000323 0.000000126 0.000000061 16 6 0.000000025 -0.000000665 0.000000047 17 6 -0.000000434 -0.000001098 -0.000000038 18 6 -0.000001242 -0.000001003 -0.000000047 19 6 -0.000001413 -0.000000405 -0.000000090 20 6 -0.000001020 0.000000180 -0.000000069 21 6 0.000000004 0.000000494 -0.000000091 22 6 0.000000311 0.000000090 0.000000042 23 6 0.000001034 -0.000000537 0.000000086 24 6 0.000000484 -0.000000342 -0.000000002 25 6 0.000000188 -0.000000547 -0.000000002 26 6 0.000000577 -0.000000781 0.000000118 27 6 0.000000384 -0.000000843 0.000000074 28 6 -0.000000379 -0.000000737 0.000000137 29 6 -0.000000832 -0.000000643 0.000000038 30 6 -0.000000514 -0.000000325 0.000000035 31 6 -0.000000521 -0.000001139 -0.000000430 32 1 0.000000970 0.000000880 0.000000073 33 1 -0.000000703 0.000001811 -0.000000073 34 1 0.000000534 -0.000000696 0.000000054 35 1 -0.000001502 -0.000001422 -0.000000115 36 1 -0.000000409 0.000000803 -0.000000037 37 1 0.000001521 -0.000000781 0.000000076 38 1 0.000001164 -0.000000808 0.000000095 39 1 0.000000725 -0.000001102 0.000000022 40 1 -0.000001326 -0.000000540 -0.000000096 41 1 -0.000000879 -0.000000238 -0.000000036 42 1 -0.000000303 0.000001555 -0.000000042 43 1 0.000000549 0.000001725 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000054 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 147 241 DE= -1.23D-11 DEPred=-1.89D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00346 0.00487 0.00680 0.01085 0.01355 Eigenvalues --- 0.01384 0.01581 0.01641 0.01812 0.01841 Eigenvalues --- 0.01908 0.01964 0.02061 0.02095 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02435 Eigenvalues --- 0.02502 0.02537 0.02640 0.02690 0.03203 Eigenvalues --- 0.03669 0.04550 0.05075 0.05537 0.05729 Eigenvalues --- 0.05910 0.06286 0.06798 0.07023 0.07478 Eigenvalues --- 0.08244 0.08872 0.09336 0.10638 0.12391 Eigenvalues --- 0.13234 0.15402 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16060 0.16102 0.16261 Eigenvalues --- 0.16862 0.17630 0.19529 0.21183 0.21458 Eigenvalues --- 0.22018 0.22632 0.22923 0.23709 0.23900 Eigenvalues --- 0.24105 0.24748 0.24860 0.24991 0.25036 Eigenvalues --- 0.25795 0.25979 0.26007 0.27273 0.28048 Eigenvalues --- 0.29679 0.30241 0.31097 0.32224 0.33200 Eigenvalues --- 0.33469 0.33900 0.34435 0.34981 0.35039 Eigenvalues --- 0.35217 0.35340 0.35399 0.35423 0.35461 Eigenvalues --- 0.35533 0.35625 0.35674 0.35912 0.36055 Eigenvalues --- 0.36108 0.36678 0.38095 0.41247 0.42566 Eigenvalues --- 0.42782 0.44299 0.44856 0.45907 0.46638 Eigenvalues --- 0.47574 0.47772 0.48427 0.49869 0.50524 Eigenvalues --- 0.52000 0.52316 0.52863 0.53376 0.54625 Eigenvalues --- 0.55808 0.56771 0.58367 0.59977 0.61639 Eigenvalues --- 0.64347 0.69106 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.22273294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46359134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 -0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 -0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 -0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 -0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 -0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98896 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 -0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 -0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 -0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 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2.09519 A7 2.27887 0.00000 0.00000 0.00000 0.00000 2.27887 A8 1.95040 0.00000 0.00000 -0.00000 -0.00000 1.95040 A9 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 -0.00000 2.15763 A11 2.12361 -0.00000 0.00000 0.00000 0.00000 2.12361 A12 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 -0.00000 2.21135 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92740 0.00000 0.00000 -0.00000 -0.00000 1.92739 A16 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A17 1.90446 -0.00000 0.00000 -0.00000 -0.00000 1.90446 A18 1.95849 -0.00000 0.00000 0.00000 0.00000 1.95849 A19 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A20 1.90823 0.00000 0.00000 0.00000 0.00000 1.90823 A21 1.97408 0.00000 0.00000 -0.00000 -0.00000 1.97408 A22 2.01180 0.00000 0.00000 -0.00000 -0.00000 2.01180 A23 2.00494 0.00000 0.00000 -0.00000 -0.00000 2.00494 A24 2.11722 -0.00000 0.00000 0.00000 0.00000 2.11722 A25 2.10797 -0.00000 0.00000 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3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.373480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678117 5.265805 7.283549 2 9 0 -1.111002 8.029982 3.892689 3 9 0 3.897593 9.709781 3.962331 4 8 0 3.114814 5.645538 4.846772 5 1 0 3.305233 5.419890 3.914596 6 7 0 5.271701 7.433088 0.934597 7 7 0 4.407547 6.016284 2.458092 8 7 0 4.979581 7.079155 3.073196 9 7 0 2.051266 7.512398 8.467072 10 7 0 -0.486706 9.388439 15.400624 11 6 0 4.606392 6.279129 1.178556 12 6 0 5.483536 7.910213 2.148515 13 6 0 4.950062 7.183759 4.521733 14 6 0 3.545537 6.938751 5.042116 15 6 0 2.435106 8.036280 4.933698 16 6 0 1.072688 7.564826 4.587292 17 6 0 0.123249 8.443626 4.216030 18 6 0 0.363695 9.863850 4.398278 19 6 0 1.651376 10.255466 4.347501 20 6 0 2.672402 9.404201 4.442834 21 6 0 3.087052 7.561469 6.294307 22 6 0 2.307726 6.889528 7.353863 23 6 0 1.028089 5.482520 8.855828 24 6 0 1.325768 6.727936 9.335110 25 6 0 0.937901 7.282069 10.646783 26 6 0 0.400859 6.469993 11.652993 27 6 0 0.030728 7.006949 12.875410 28 6 0 0.199874 8.375807 13.111763 29 6 0 0.742325 9.196077 12.116987 30 6 0 1.107098 8.648736 10.896931 31 6 0 -0.179872 8.936361 14.377829 32 1 0 4.258775 5.613527 0.402124 33 1 0 5.981519 8.834253 2.400741 34 1 0 0.846885 6.508612 4.651922 35 1 0 -0.458186 10.489132 4.741263 36 1 0 3.722759 8.338688 6.706018 37 1 0 0.461436 4.693839 9.328478 38 1 0 0.278800 5.404576 11.491290 39 1 0 -0.383019 6.371461 13.650070 40 1 0 0.874001 10.256030 12.302714 41 1 0 1.528074 9.277148 10.121285 42 1 0 5.324954 8.165706 4.797680 43 1 0 5.599267 6.415120 4.949539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188237 0.000000 3 F 5.975407 5.283238 0.000000 4 O 2.854150 4.945035 4.232381 0.000000 5 H 3.744475 5.129932 4.330859 0.977819 0.000000 6 N 7.610529 7.060134 4.029724 4.811716 4.098824 7 N 5.594465 6.047102 4.020536 2.741242 1.921506 8 N 5.649334 6.218589 2.980176 2.945877 2.502910 9 N 2.566544 5.585053 5.341358 4.209854 5.164887 10 N 9.357857 11.604643 12.253975 11.762825 12.730162 11 C 6.846353 6.566627 4.474501 4.010243 3.149162 12 C 6.916840 6.822347 3.007256 4.245019 3.750434 13 C 4.691673 6.152096 2.793100 2.416590 2.487029 14 C 3.363038 4.918874 2.994743 1.376983 1.906827 15 C 3.710844 3.695757 2.425496 2.487007 2.939590 16 C 3.594696 2.338236 3.601597 2.814476 3.168206 17 C 4.682503 1.341278 3.989133 4.144465 4.399872 18 C 5.585205 2.406953 3.564018 5.056081 5.351204 19 C 5.789457 3.576362 2.343421 4.862341 5.128884 20 C 5.117088 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859109 3.272665 2.401441 3.208893 22 C 1.742937 4.996806 4.688710 2.912801 3.870842 23 C 1.715099 5.974782 7.074609 4.522557 5.441055 24 C 2.543793 6.103534 6.661264 4.951509 5.917030 25 C 3.990563 7.097547 7.702952 6.407598 7.375251 26 C 4.708874 8.058636 9.048185 7.373596 8.331920 27 C 6.083945 9.112597 10.084688 8.707701 9.671470 28 C 6.769447 9.318226 9.958149 9.179397 10.147344 29 C 6.299593 8.510798 8.758883 8.431551 9.386549 30 C 4.982652 7.373075 7.549924 7.046597 8.000640 31 C 8.200849 10.565354 11.211891 10.607805 11.575439 32 H 7.357629 6.845276 5.439193 4.589615 3.644749 33 H 7.422594 7.292230 2.747337 4.936493 4.594794 34 H 3.026711 2.593130 4.475471 2.434413 2.787911 35 H 6.189520 2.682101 4.492987 6.019789 6.367411 36 H 3.735869 5.601373 3.072179 3.328581 4.060265 37 H 2.447284 6.568883 8.109401 5.294510 6.158284 38 H 4.436489 8.158619 9.397643 7.228462 8.158789 39 H 6.782577 9.924069 11.104968 9.500519 10.454097 40 H 7.123270 8.923231 8.888335 9.048146 9.982969 41 H 4.915906 6.878631 6.613207 6.597486 7.520620 42 H 5.280945 6.500689 2.262594 3.352368 3.521167 43 H 4.705735 6.982294 3.837325 2.602946 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192415 6.625576 6.152774 0.000000 10 N 15.692310 14.241990 13.681322 7.618069 0.000000 11 C 1.354169 1.321301 2.090209 7.821258 15.423186 12 C 1.321408 2.200126 1.341515 7.201590 14.609837 13 C 3.610147 2.432270 1.452609 4.906803 12.359989 14 C 4.482825 2.875967 2.439845 3.780508 11.382383 15 C 4.939932 3.754935 3.294224 3.592564 10.950884 16 C 5.566979 4.248854 4.218078 4.001631 11.076345 17 C 6.188340 5.228532 5.172216 4.759810 11.240990 18 C 6.480294 5.909385 5.551286 4.993226 11.045398 19 C 5.720183 5.397871 4.773862 4.965400 11.291353 20 C 4.790550 4.292774 3.550327 4.489902 11.404095 21 C 5.789272 4.341412 3.766942 2.407523 9.951612 22 C 7.091374 5.398183 5.049642 1.301142 8.877149 23 C 9.195589 7.255113 7.183479 2.306171 7.770789 24 C 9.307859 7.569491 7.258462 1.376668 6.866863 25 C 10.636315 8.983058 8.586942 2.458409 5.391225 26 C 11.812564 10.040199 9.744162 3.736381 4.832168 27 C 13.047314 11.342772 10.980882 4.875602 3.509408 28 C 13.224808 11.694981 11.193737 5.074080 2.595322 29 C 12.192999 10.809218 10.209106 4.227290 3.511381 30 C 10.865993 9.435930 8.869641 2.843753 4.834318 31 C 14.584237 13.101580 12.564390 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177903 33 H 2.148646 3.228254 2.129892 7.348099 14.530727 34 H 5.852535 4.211128 4.460614 4.124741 11.207429 35 H 7.527398 6.992467 6.631719 5.388873 10.716077 36 H 6.043893 4.889517 4.045173 2.564752 9.716879 37 H 10.054819 8.032613 8.076629 3.348709 7.733641 38 H 11.852751 9.950850 9.786004 4.090287 5.633832 39 H 13.956581 12.179329 11.879755 5.838745 3.489606 40 H 12.511709 11.286186 10.589256 4.860620 3.493033 41 H 10.090121 8.811874 8.149824 2.474772 5.651827 42 H 3.932299 3.306860 2.067298 4.960673 12.152896 43 H 4.154914 2.790443 2.084614 5.115210 12.454111 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538601 0.000000 14 C 4.060493 3.615592 1.517734 0.000000 15 C 4.680080 4.131110 2.687287 1.565049 0.000000 16 C 5.075388 5.051981 3.896606 2.591103 1.482717 17 C 5.831798 5.769907 4.997884 3.828723 2.454722 18 C 6.420070 5.923757 5.313463 4.369765 2.813793 19 C 5.880951 5.002120 4.510773 3.882130 2.425417 20 C 4.915475 3.924076 3.181874 2.683271 1.472571 21 C 5.488506 4.801286 2.599132 1.471723 1.581688 22 C 6.617467 6.182493 3.884517 2.622742 2.681131 23 C 8.507604 8.410276 6.087730 4.796098 4.887175 24 C 8.803027 8.386415 6.042505 4.837521 4.723856 25 C 10.203481 9.658049 7.322796 6.191117 5.953973 26 C 11.288789 10.873956 8.488791 7.335695 7.193075 27 C 12.581049 12.067115 9.696134 8.585979 8.361300 28 C 12.892435 12.178944 9.888068 8.853124 8.484827 29 C 11.961975 11.113188 8.913044 7.937715 7.470627 30 C 10.597494 9.809862 7.586677 6.568781 6.139939 31 C 14.289507 13.516038 11.248576 10.248154 9.840725 32 H 1.080144 3.134436 4.462587 4.877956 5.452583 33 H 3.148550 1.079562 2.878652 4.062486 4.430540 34 H 5.123556 5.452528 4.160389 2.760434 2.221623 35 H 7.487787 6.976907 6.342147 5.359619 3.797980 36 H 5.964514 4.904565 2.758847 2.181697 2.211475 37 H 9.279819 9.333725 7.032231 5.737963 5.863563 38 H 11.218082 10.984304 8.576766 7.390339 7.387661 39 H 13.432848 13.002692 10.603212 9.479042 9.310670 40 H 12.389244 11.395544 9.305740 8.417703 7.852817 41 H 9.921519 9.004401 6.888197 5.944427 5.410500 42 H 4.144099 2.666177 1.086697 2.175199 2.895941 43 H 3.901872 3.177173 1.093293 2.121454 3.555324 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762594 2.373862 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640374 3.725797 4.038881 3.620613 2.644910 22 C 3.104072 4.127125 4.621833 4.560543 3.864021 23 C 4.749566 5.578047 6.285477 6.595036 6.128447 24 C 4.827650 5.531240 5.927213 6.117657 5.736739 25 C 6.067582 6.585397 6.785214 7.002220 6.782398 26 C 7.181513 7.699396 8.009403 8.322488 8.108999 27 C 8.371965 8.778238 8.951788 9.268473 9.156069 28 C 8.607328 8.896322 8.841150 9.080323 9.073110 29 C 7.711447 7.960814 7.756787 7.893895 7.915879 30 C 6.402154 6.756068 6.652942 6.765563 6.684031 31 C 9.965171 10.178253 10.037288 10.281098 10.346906 32 H 5.610201 6.297453 7.014709 6.626623 5.763083 33 H 5.521691 6.145502 6.050634 4.955791 3.930043 34 H 1.082012 2.111381 3.399327 3.844319 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326667 36 H 3.480049 4.378074 4.351448 3.677944 2.713037 37 H 5.576292 6.349204 7.144609 7.560277 7.137605 38 H 7.277508 7.886027 8.378732 8.743501 8.450270 39 H 9.256195 9.672191 9.917158 10.284067 10.163971 40 H 8.173726 8.321232 7.930595 7.993105 8.107871 41 H 5.810723 6.127016 5.869651 5.857378 5.794000 42 H 4.299661 5.241497 5.259021 4.250286 2.948867 43 H 4.684332 5.885545 6.293555 5.540447 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888797 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721722 3.031938 2.508899 1.400121 27 C 7.277329 5.973775 4.413123 3.780040 2.421865 28 C 7.448265 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950487 3.764434 2.421399 30 C 5.127037 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315476 7.332220 9.050945 9.467981 10.897948 33 H 5.015752 6.466230 8.799927 8.613829 9.790024 34 H 2.970570 3.095100 4.331111 4.712714 6.045236 35 H 4.853027 5.237662 6.648670 6.199396 6.863635 36 H 1.085218 2.126520 4.476675 3.905408 4.939788 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288649 4.841480 2.741017 2.737981 2.161617 39 H 8.219779 6.866638 5.076042 4.654665 3.404962 40 H 6.946885 6.154675 5.889921 4.632301 3.404502 41 H 4.474341 3.737273 4.031199 2.675347 2.145878 42 H 2.759202 4.155282 6.490847 6.216827 7.364717 43 H 3.071440 4.103667 6.084777 6.131385 7.412053 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924726 13.243899 13.624970 12.745120 11.370423 33 H 11.060635 12.184812 12.180459 11.044705 9.796919 34 H 7.015370 8.278901 8.687575 7.934771 6.606661 35 H 8.041358 8.861658 8.658202 7.583833 6.612822 36 H 6.244966 7.312046 7.310655 6.236721 4.949905 37 H 2.926048 4.256373 5.285693 5.303284 4.303270 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609150 9.727346 9.769062 8.696804 7.431317 43 H 8.483086 9.704552 9.980965 9.093730 7.780751 31 32 33 34 35 31 C 0.000000 32 H 15.035396 0.000000 33 H 13.469365 4.163579 0.000000 34 H 10.076778 5.522948 6.069669 0.000000 35 H 9.764833 8.052911 7.048863 4.189956 0.000000 36 H 8.628118 6.888607 4.887023 3.979842 5.095584 37 H 6.626176 9.743994 9.777929 5.031118 7.448065 38 H 4.584321 11.783610 11.265956 6.951156 8.482849 39 H 2.673876 14.058051 13.157511 9.082848 9.814668 40 H 2.675495 13.214900 11.231975 8.519301 7.681445 41 H 4.599064 10.739690 8.923907 6.167879 5.861635 42 H 11.075932 5.193387 2.573587 4.777060 6.232671 43 H 11.342300 4.808165 3.534782 4.762610 7.302992 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585492 2.283913 0.000000 39 H 8.303448 4.712077 2.456258 0.000000 40 H 6.566173 6.320938 4.954723 4.299458 0.000000 41 H 4.166701 4.772105 4.293532 4.954556 2.478842 42 H 2.497740 7.499053 8.825640 10.684806 8.972512 43 H 3.210392 6.966723 8.492531 10.558830 9.547247 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177240 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241859 0.0642006 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2902454934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2561503214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000025 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1909 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1801 1307. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001376 -0.000000311 0.000000173 2 9 -0.000000178 -0.000001679 0.000000127 3 9 -0.000001110 0.000000753 -0.000000220 4 8 0.000001006 0.000000369 0.000000103 5 1 0.000001075 0.000000576 0.000000065 6 7 0.000000046 0.000001363 0.000000086 7 7 0.000000624 0.000001097 0.000000005 8 7 0.000000267 0.000001321 0.000000009 9 7 -0.000000045 0.000000074 -0.000000046 10 7 -0.000000934 -0.000001114 -0.000000083 11 6 0.000000627 0.000001098 -0.000000106 12 6 -0.000000127 0.000001613 -0.000000145 13 6 0.000000272 0.000001384 -0.000000001 14 6 0.000000286 0.000000438 -0.000000062 15 6 -0.000000090 0.000000170 0.000000146 16 6 0.000000055 -0.000000720 -0.000000070 17 6 -0.000000643 -0.000001254 -0.000000047 18 6 -0.000001180 -0.000000725 0.000000058 19 6 -0.000001401 -0.000000620 -0.000000013 20 6 -0.000001035 0.000000368 -0.000000175 21 6 -0.000000003 0.000000547 -0.000000185 22 6 0.000000247 0.000000118 0.000000008 23 6 0.000001078 -0.000000625 0.000000169 24 6 0.000000418 -0.000000406 0.000000016 25 6 0.000000232 -0.000000593 0.000000001 26 6 0.000000513 -0.000000815 0.000000115 27 6 0.000000315 -0.000001269 -0.000000091 28 6 -0.000000375 -0.000000773 -0.000000038 29 6 -0.000000697 -0.000000454 -0.000000270 30 6 -0.000000373 -0.000000284 0.000000068 31 6 -0.000000621 -0.000000878 0.000000172 32 1 0.000000936 0.000000909 0.000000097 33 1 -0.000000649 0.000001749 -0.000000079 34 1 0.000000534 -0.000000684 0.000000046 35 1 -0.000001510 -0.000001464 -0.000000017 36 1 -0.000000374 0.000000753 -0.000000013 37 1 0.000001598 -0.000000764 0.000000073 38 1 0.000001148 -0.000000750 0.000000128 39 1 0.000000651 -0.000001106 0.000000050 40 1 -0.000001327 -0.000000486 -0.000000066 41 1 -0.000000856 -0.000000251 0.000000030 42 1 -0.000000297 0.000001551 -0.000000049 43 1 0.000000521 0.000001773 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000123 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 3.46D-11 DEPred=-1.37D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00346 0.00487 0.00680 0.01085 0.01355 Eigenvalues --- 0.01384 0.01581 0.01641 0.01812 0.01841 Eigenvalues --- 0.01908 0.01964 0.02061 0.02095 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02435 Eigenvalues --- 0.02502 0.02537 0.02640 0.02690 0.03203 Eigenvalues --- 0.03669 0.04550 0.05075 0.05537 0.05729 Eigenvalues --- 0.05910 0.06286 0.06798 0.07023 0.07478 Eigenvalues --- 0.08244 0.08872 0.09336 0.10638 0.12391 Eigenvalues --- 0.13234 0.15402 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16060 0.16102 0.16261 Eigenvalues --- 0.16862 0.17630 0.19529 0.21183 0.21458 Eigenvalues --- 0.22018 0.22632 0.22923 0.23709 0.23900 Eigenvalues --- 0.24105 0.24748 0.24860 0.24991 0.25036 Eigenvalues --- 0.25795 0.25979 0.26007 0.27273 0.28048 Eigenvalues --- 0.29679 0.30241 0.31097 0.32224 0.33200 Eigenvalues --- 0.33469 0.33900 0.34435 0.34981 0.35039 Eigenvalues --- 0.35217 0.35340 0.35399 0.35423 0.35461 Eigenvalues --- 0.35533 0.35625 0.35674 0.35912 0.36055 Eigenvalues --- 0.36108 0.36678 0.38095 0.41247 0.42566 Eigenvalues --- 0.42782 0.44299 0.44856 0.45907 0.46638 Eigenvalues --- 0.47574 0.47772 0.48427 0.49869 0.50524 Eigenvalues --- 0.52000 0.52316 0.52863 0.53376 0.54625 Eigenvalues --- 0.55808 0.56771 0.58367 0.59977 0.61639 Eigenvalues --- 0.64347 0.69106 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.27552918D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46359190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 0.00000 0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 0.00000 -0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 0.00000 -0.00000 -0.00000 2.49710 R9 2.56005 0.00000 0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 0.00000 0.00000 2.74503 R13 2.45880 0.00000 0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 0.00000 -0.00000 -0.00000 2.06602 R21 2.95751 0.00000 0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 0.00000 -0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 0.00000 0.00000 2.79112 R33 2.05077 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 -0.00000 0.00000 0.00000 0.00000 2.58374 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R42 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 0.00000 -0.00000 -0.00000 1.86612 A3 1.79359 0.00000 0.00000 0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00194 A10 2.15763 0.00000 0.00000 0.00000 0.00000 2.15763 A11 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 0.00000 0.00000 2.21135 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 0.00000 -0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 -0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 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0.00000 2.10112 A63 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A68 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 0.00000 0.00000 2.07761 A75 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 0.00000 0.00000 0.00873 D2 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12078 -0.00000 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0.00000 0.00001 0.00001 -0.21482 D60 -2.55934 0.00000 0.00000 0.00001 0.00001 -2.55933 D61 2.28504 0.00000 0.00000 0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 0.00000 0.00000 -0.05947 D63 3.13489 0.00000 0.00000 0.00001 0.00001 3.13489 D64 -0.20088 0.00000 0.00000 0.00001 0.00001 -0.20087 D65 -0.02395 0.00000 0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 0.00000 -0.00000 -0.00000 2.92347 D67 -2.82827 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D70 -2.44492 0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 0.00000 -0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 0.00000 -0.00000 -0.00000 2.66662 D73 2.75177 0.00000 0.00000 -0.00001 -0.00001 2.75175 D74 -0.25906 0.00000 0.00000 -0.00001 -0.00001 -0.25907 D75 -0.08227 0.00000 0.00000 0.00005 0.00005 -0.08222 D76 3.04456 0.00000 0.00000 0.00004 0.00004 3.04460 D77 1.24678 0.00000 0.00000 0.00004 0.00004 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D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01122 D101 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.421095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678206 5.265773 7.283572 2 9 0 -1.111024 8.030013 3.892825 3 9 0 3.897581 9.709768 3.962282 4 8 0 3.114822 5.645534 4.846761 5 1 0 3.305222 5.419894 3.914579 6 7 0 5.271690 7.433078 0.934566 7 7 0 4.407516 6.016292 2.458065 8 7 0 4.979572 7.079153 3.073167 9 7 0 2.051287 7.512391 8.467068 10 7 0 -0.486812 9.388470 15.400564 11 6 0 4.606360 6.279132 1.178529 12 6 0 5.483539 7.910200 2.148483 13 6 0 4.950067 7.183756 4.521705 14 6 0 3.545549 6.938746 5.042105 15 6 0 2.435121 8.036278 4.933714 16 6 0 1.072689 7.564835 4.587345 17 6 0 0.123242 8.443644 4.216126 18 6 0 0.363704 9.863866 4.398379 19 6 0 1.651385 10.255469 4.347557 20 6 0 2.672411 9.404199 4.442844 21 6 0 3.087088 7.561459 6.294308 22 6 0 2.307770 6.889514 7.353869 23 6 0 1.028162 5.482491 8.855845 24 6 0 1.325803 6.727923 9.335111 25 6 0 0.937909 7.282065 10.646773 26 6 0 0.400842 6.469997 11.652976 27 6 0 0.030684 7.006961 12.875381 28 6 0 0.199825 8.375822 13.111728 29 6 0 0.742300 9.196084 12.116958 30 6 0 1.107103 8.648733 10.896915 31 6 0 -0.179951 8.936386 14.377780 32 1 0 4.258727 5.613535 0.402099 33 1 0 5.981541 8.834230 2.400706 34 1 0 0.846882 6.508622 4.651975 35 1 0 -0.458159 10.489150 4.741404 36 1 0 3.722806 8.338671 6.706016 37 1 0 0.461529 4.693800 9.328502 38 1 0 0.278782 5.404579 11.491279 39 1 0 -0.383082 6.371480 13.650035 40 1 0 0.873972 10.256038 12.302680 41 1 0 1.528096 9.277140 10.121274 42 1 0 5.324961 8.165704 4.797647 43 1 0 5.599278 6.415119 4.949504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188255 0.000000 3 F 5.975424 5.283231 0.000000 4 O 2.854143 4.945048 4.232377 0.000000 5 H 3.744469 5.129953 4.330841 0.977819 0.000000 6 N 7.610533 7.060217 4.029709 4.811722 4.098827 7 N 5.594455 6.047139 4.020506 2.741238 1.921503 8 N 5.649326 6.218628 2.980163 2.945878 2.502911 9 N 2.566544 5.584965 5.341382 4.209855 5.164886 10 N 9.357857 11.604443 12.253997 11.762826 12.730160 11 C 6.846352 6.566694 4.474473 4.010245 3.149162 12 C 6.916841 6.822415 3.007254 4.245025 3.750438 13 C 4.691657 6.152110 2.793102 2.416592 2.487032 14 C 3.363032 4.918880 2.994747 1.376983 1.906825 15 C 3.710856 3.695759 2.425498 2.487009 2.939589 16 C 3.594715 2.338237 3.601591 2.814483 3.168216 17 C 4.682521 1.341278 3.989129 4.144475 4.399886 18 C 5.585223 2.406953 3.564017 5.056087 5.351213 19 C 5.789470 3.576358 2.343421 4.862339 5.128882 20 C 5.117104 4.062670 1.351057 3.806106 4.068686 21 C 2.869454 4.859095 3.272687 2.401443 3.208893 22 C 1.742937 4.996770 4.688731 2.912801 3.870841 23 C 1.715099 5.974742 7.074630 4.522552 5.441050 24 C 2.543793 6.103445 6.661287 4.951509 5.917027 25 C 3.990563 7.097420 7.702975 6.407598 7.375248 26 C 4.708875 8.058494 9.048209 7.373600 8.331922 27 C 6.083945 9.112433 10.084711 8.707705 9.671471 28 C 6.769447 9.318051 9.958171 9.179398 10.147342 29 C 6.299594 8.510634 8.758905 8.431549 9.386543 30 C 4.982653 7.372935 7.549947 7.046595 8.000634 31 C 8.200849 10.565164 11.211913 10.607806 11.575436 32 H 7.357629 6.845345 5.439159 4.589615 3.644748 33 H 7.422598 7.292301 2.747358 4.936501 4.594800 34 H 3.026727 2.593132 4.475464 2.434422 2.787923 35 H 6.189536 2.682103 4.492988 6.019793 6.367420 36 H 3.735862 5.601359 3.072219 3.328582 4.060265 37 H 2.447283 6.568852 8.109421 5.294503 6.158276 38 H 4.436491 8.158490 9.397668 7.228471 8.158796 39 H 6.782577 9.923900 11.104991 9.500524 10.454100 40 H 7.123271 8.923063 8.888356 9.048142 9.982961 41 H 4.915908 6.878507 6.613230 6.597480 7.520611 42 H 5.280932 6.500693 2.262605 3.352369 3.521168 43 H 4.705707 6.982306 3.837329 2.602949 2.706332 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192427 6.625575 6.152781 0.000000 10 N 15.692323 14.241991 13.681339 7.618070 0.000000 11 C 1.354169 1.321302 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201605 14.609860 13 C 3.610147 2.432271 1.452609 4.906813 12.360016 14 C 4.482834 2.875964 2.439847 3.780510 11.382388 15 C 4.939955 3.754933 3.294231 3.592544 10.950847 16 C 5.567025 4.248869 4.218099 4.001581 11.076254 17 C 6.188409 5.228558 5.172247 4.759737 11.240841 18 C 6.480360 5.909405 5.551312 4.993155 11.045245 19 C 5.720228 5.397875 4.773875 4.965356 11.291259 20 C 4.790572 4.292768 3.550331 4.489890 11.404059 21 C 5.789283 4.341409 3.766944 2.407525 9.951614 22 C 7.091384 5.398180 5.049644 1.301142 8.877149 23 C 9.195595 7.255105 7.183476 2.306171 7.770790 24 C 9.307869 7.569487 7.258467 1.376669 6.866863 25 C 10.636326 8.983056 8.586951 2.458409 5.391224 26 C 11.812578 10.040203 9.744176 3.736384 4.832167 27 C 13.047328 11.342775 10.980897 4.875604 3.509407 28 C 13.224819 11.694981 11.193750 5.074080 2.595322 29 C 12.193008 10.809213 10.209115 4.227288 3.511381 30 C 10.866002 9.435924 8.869647 2.843750 4.834318 31 C 14.584249 13.101580 12.564405 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177893 33 H 2.148646 3.228253 2.129892 7.348122 14.530763 34 H 5.852578 4.211145 4.460635 4.124691 11.207338 35 H 7.527467 6.992488 6.631744 5.388784 10.715877 36 H 6.043903 4.889515 4.045175 2.564765 9.716899 37 H 10.054822 8.032602 8.076623 3.348709 7.733642 38 H 11.852769 9.950858 9.786023 4.090293 5.633829 39 H 13.956597 12.179334 11.879773 5.838749 3.489605 40 H 12.511716 11.286178 10.589262 4.860616 3.493035 41 H 10.090127 8.811865 8.149825 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960686 12.152930 43 H 4.154910 2.790453 2.084615 5.115222 12.454154 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538601 0.000000 14 C 4.060496 3.615602 1.517734 0.000000 15 C 4.680092 4.131133 2.687285 1.565048 0.000000 16 C 5.075420 5.052022 3.896613 2.591106 1.482718 17 C 5.831849 5.769965 4.997894 3.828726 2.454723 18 C 6.420116 5.923813 5.313467 4.369765 2.813793 19 C 5.880975 5.002161 4.510770 3.882126 2.425413 20 C 4.915481 3.924101 3.181871 2.683271 1.472572 21 C 5.488511 4.801298 2.599129 1.471724 1.581686 22 C 6.617470 6.182504 3.884516 2.622742 2.681126 23 C 8.507603 8.410282 6.087726 4.796095 4.887174 24 C 8.803028 8.386428 6.042512 4.837522 4.723841 25 C 10.203483 9.658066 7.322810 6.191119 5.953950 26 C 11.288793 10.873977 8.488812 7.335702 7.193053 27 C 12.581053 12.067137 9.696159 8.585985 8.361272 28 C 12.892436 12.178964 9.888090 8.853128 8.484795 29 C 11.961973 11.113205 8.913060 7.937715 7.470594 30 C 10.597492 9.809877 7.586688 6.568780 6.139910 31 C 14.289507 13.516060 11.248601 10.248158 9.840689 32 H 1.080144 3.134436 4.462588 4.877957 5.452592 33 H 3.148550 1.079562 2.878652 4.062499 4.430570 34 H 5.123589 5.452566 4.160397 2.760436 2.221624 35 H 7.487836 6.976962 6.342146 5.359615 3.797978 36 H 5.964518 4.904576 2.758843 2.181699 2.211476 37 H 9.279815 9.333728 7.032223 5.737958 5.863564 38 H 11.218092 10.984328 8.576791 7.390351 7.387645 39 H 13.432853 13.002716 10.603240 9.479051 9.310643 40 H 12.389239 11.395560 9.305753 8.417702 7.852781 41 H 9.921515 9.004413 6.888202 5.944423 5.410472 42 H 4.144099 2.666177 1.086697 2.175199 2.895935 43 H 3.901876 3.177165 1.093293 2.121453 3.555319 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413279 1.451919 0.000000 19 C 2.762589 2.373859 1.346870 0.000000 20 C 2.441977 2.733557 2.354443 1.332754 0.000000 21 C 2.640367 3.725785 4.038867 3.620603 2.644914 22 C 3.104052 4.127095 4.621805 4.560526 3.864023 23 C 4.749550 5.578019 6.285455 6.595026 6.128452 24 C 4.827605 5.531172 5.927149 6.117620 5.736732 25 C 6.067519 6.585299 6.785118 7.002164 6.782381 26 C 7.181448 7.699291 8.009301 8.322427 8.108981 27 C 8.371889 8.778115 8.951668 9.268400 9.156044 28 C 8.607247 8.896190 8.841016 9.080241 9.073081 29 C 7.711368 7.960687 7.756656 7.893815 7.915849 30 C 6.402085 6.755959 6.652830 6.765495 6.684007 31 C 9.965083 10.178110 10.037142 10.281009 10.346873 32 H 5.610231 6.297504 7.014754 6.626644 5.763085 33 H 5.521737 6.145566 6.050698 4.955845 3.930080 34 H 1.082012 2.111381 3.399328 3.844314 3.429381 35 H 3.304369 2.190443 1.088166 2.158680 3.326669 36 H 3.480044 4.378063 4.351434 3.677938 2.713048 37 H 5.576282 6.349185 7.144596 7.560272 7.137612 38 H 7.277451 7.885934 8.378644 8.743450 8.450258 39 H 9.256118 9.672066 9.917035 10.283994 10.163946 40 H 8.173644 8.321101 7.930456 7.993019 8.107838 41 H 5.810658 6.126916 5.869547 5.857314 5.793977 42 H 4.299661 5.241497 5.259015 4.250277 2.948860 43 H 4.684337 5.885553 6.293555 5.540440 4.214007 21 22 23 24 25 21 C 0.000000 22 C 1.476996 0.000000 23 C 3.888798 2.423436 0.000000 24 C 3.611564 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092826 4.721725 3.031937 2.508899 1.400122 27 C 7.277334 5.973777 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518874 4.950489 3.764434 2.421399 30 C 5.127036 4.133960 3.767929 2.485271 1.399636 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315479 7.332221 9.050941 9.467978 10.897943 33 H 5.015769 6.466245 8.799939 8.613849 9.790049 34 H 2.970563 3.095077 4.331088 4.712666 6.045172 35 H 4.853006 5.237626 6.648640 6.199315 6.863512 36 H 1.085218 2.126522 4.476676 3.905416 4.939801 37 H 4.931872 3.482663 1.080052 2.210128 2.943449 38 H 6.288658 4.841486 2.741014 2.737983 2.161618 39 H 8.219785 6.866641 5.076040 4.654666 3.404962 40 H 6.946882 6.154672 5.889923 4.632301 3.404502 41 H 4.474336 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216836 7.364734 43 H 3.071431 4.103663 6.084767 6.131393 7.412073 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411914 2.787189 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924724 13.243894 13.624962 12.745110 11.370414 33 H 11.060664 12.184843 12.180491 11.044733 9.796944 34 H 7.015302 8.278824 8.687493 7.934693 6.606592 35 H 8.041226 8.861500 8.658027 7.583662 6.612677 36 H 6.244983 7.312064 7.310672 6.236735 4.949917 37 H 2.926044 4.256370 5.285695 5.303289 4.303275 38 H 1.084509 2.131882 3.385318 3.870637 3.400577 39 H 2.147671 1.084034 2.155677 3.405173 3.871203 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146345 1.083397 42 H 8.609176 9.727375 9.769089 8.696825 7.431333 43 H 8.483118 9.704588 9.980999 9.093756 7.780769 31 32 33 34 35 31 C 0.000000 32 H 15.035387 0.000000 33 H 13.469399 4.163579 0.000000 34 H 10.076691 5.522980 6.069710 0.000000 35 H 9.764642 8.052962 7.048927 4.189956 0.000000 36 H 8.628137 6.888609 4.887039 3.979836 5.095560 37 H 6.626178 9.743988 9.777936 5.031101 7.448045 38 H 4.584319 11.783613 11.265987 6.951095 8.482733 39 H 2.673877 14.058047 13.157544 9.082770 9.814508 40 H 2.675496 13.214886 11.232002 8.519222 7.681264 41 H 4.599063 10.739679 8.923929 6.167817 5.861500 42 H 11.075963 5.193386 2.573587 4.777062 6.232659 43 H 11.342339 4.808171 3.534769 4.762618 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.585510 2.283901 0.000000 39 H 8.303467 4.712073 2.456256 0.000000 40 H 6.566186 6.320944 4.954723 4.299459 0.000000 41 H 4.166710 4.772112 4.293533 4.954555 2.478841 42 H 2.497736 7.499048 8.825669 10.684839 8.972531 43 H 3.210378 6.966708 8.492567 10.558872 9.547270 41 42 43 41 H 0.000000 42 H 6.632683 0.000000 43 H 7.177248 1.778442 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241879 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914621036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573669159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000061 -0.000038 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2850 107. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001048 -0.000000253 0.000000002 2 9 -0.000000342 -0.000001879 -0.000000036 3 9 -0.000001092 0.000000839 -0.000000079 4 8 0.000000936 0.000000532 -0.000000067 5 1 0.000001091 0.000000380 0.000000052 6 7 0.000000062 0.000001492 -0.000000211 7 7 0.000000852 0.000000989 0.000000051 8 7 0.000000181 0.000001362 -0.000000011 9 7 -0.000000041 -0.000000072 0.000000029 10 7 -0.000000794 -0.000001121 -0.000000117 11 6 0.000000541 0.000001074 0.000000232 12 6 -0.000000218 0.000001411 0.000000151 13 6 0.000000058 0.000001335 -0.000000088 14 6 0.000000362 0.000000977 0.000000018 15 6 -0.000000381 -0.000000251 -0.000000252 16 6 -0.000000107 -0.000000472 0.000000025 17 6 -0.000000291 -0.000001009 0.000000061 18 6 -0.000001230 -0.000001331 -0.000000114 19 6 -0.000001433 0.000000116 -0.000000155 20 6 -0.000000823 0.000000042 0.000000119 21 6 -0.000000008 0.000000340 0.000000248 22 6 0.000000547 0.000000037 0.000000096 23 6 0.000001218 -0.000000329 -0.000000036 24 6 0.000000551 -0.000000274 0.000000076 25 6 0.000000146 -0.000000404 0.000000051 26 6 0.000000845 -0.000000654 -0.000000170 27 6 0.000000317 -0.000000612 0.000000145 28 6 -0.000000294 -0.000000971 -0.000000161 29 6 -0.000000808 -0.000000615 0.000000145 30 6 -0.000000668 -0.000000780 -0.000000219 31 6 -0.000000744 -0.000000918 0.000000289 32 1 0.000000958 0.000000858 -0.000000059 33 1 -0.000000691 0.000001938 -0.000000052 34 1 0.000000531 -0.000000865 0.000000030 35 1 -0.000001475 -0.000001383 -0.000000047 36 1 -0.000000347 0.000000900 -0.000000028 37 1 0.000001419 -0.000000888 0.000000161 38 1 0.000001177 -0.000000959 0.000000021 39 1 0.000000664 -0.000001112 0.000000118 40 1 -0.000001322 -0.000000472 -0.000000033 41 1 -0.000000760 -0.000000201 -0.000000129 42 1 -0.000000339 0.000001612 -0.000000030 43 1 0.000000705 0.000001591 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000078 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 147 243 DE= -4.05D-11 DEPred=-8.42D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00346 0.00373 0.00669 0.01081 0.01356 Eigenvalues --- 0.01387 0.01579 0.01636 0.01812 0.01841 Eigenvalues --- 0.01908 0.01962 0.02060 0.02093 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02212 Eigenvalues --- 0.02226 0.02254 0.02318 0.02385 0.02439 Eigenvalues --- 0.02497 0.02537 0.02641 0.02690 0.03170 Eigenvalues --- 0.03665 0.04415 0.05082 0.05548 0.05729 Eigenvalues --- 0.05909 0.06285 0.06779 0.07012 0.07465 Eigenvalues --- 0.08241 0.08891 0.09343 0.10638 0.12406 Eigenvalues --- 0.13227 0.15410 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16104 0.16263 Eigenvalues --- 0.16874 0.17631 0.19528 0.21183 0.21504 Eigenvalues --- 0.22018 0.22626 0.22921 0.23703 0.23902 Eigenvalues --- 0.24083 0.24751 0.24855 0.24994 0.25038 Eigenvalues --- 0.25784 0.25987 0.26055 0.27269 0.28042 Eigenvalues --- 0.29702 0.30245 0.31099 0.32291 0.33199 Eigenvalues --- 0.33477 0.33901 0.34446 0.34981 0.35038 Eigenvalues --- 0.35217 0.35340 0.35399 0.35424 0.35461 Eigenvalues --- 0.35547 0.35624 0.35674 0.35923 0.36055 Eigenvalues --- 0.36111 0.36674 0.38148 0.41300 0.42566 Eigenvalues --- 0.42774 0.44392 0.44885 0.45908 0.46638 Eigenvalues --- 0.47564 0.47792 0.48428 0.49897 0.50527 Eigenvalues --- 0.51994 0.52419 0.52879 0.53523 0.54625 Eigenvalues --- 0.56173 0.56817 0.58378 0.60414 0.61837 Eigenvalues --- 0.64366 0.69165 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.25206353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73538 0.26462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 0.00000 0.00000 0.00000 0.00000 3.24107 R3 2.53465 0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 -0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 -0.00000 0.00000 2.56005 R10 2.49690 -0.00000 -0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 -0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 -0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.291901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678182 5.265781 7.283566 2 9 0 -1.111018 8.030004 3.892791 3 9 0 3.897584 9.709772 3.962295 4 8 0 3.114820 5.645535 4.846764 5 1 0 3.305226 5.419892 3.914583 6 7 0 5.271693 7.433082 0.934574 7 7 0 4.407524 6.016291 2.458071 8 7 0 4.979575 7.079154 3.073174 9 7 0 2.051282 7.512392 8.467069 10 7 0 -0.486785 9.388464 15.400579 11 6 0 4.606368 6.279133 1.178535 12 6 0 5.483539 7.910204 2.148492 13 6 0 4.950066 7.183756 4.521712 14 6 0 3.545546 6.938747 5.042107 15 6 0 2.435117 8.036278 4.933710 16 6 0 1.072689 7.564831 4.587331 17 6 0 0.123244 8.443639 4.216103 18 6 0 0.363701 9.863861 4.398356 19 6 0 1.651383 10.255468 4.347545 20 6 0 2.672409 9.404199 4.442842 21 6 0 3.087079 7.561461 6.294308 22 6 0 2.307759 6.889517 7.353868 23 6 0 1.028142 5.482499 8.855840 24 6 0 1.325794 6.727926 9.335111 25 6 0 0.937907 7.282066 10.646775 26 6 0 0.400847 6.469996 11.652980 27 6 0 0.030695 7.006959 12.875388 28 6 0 0.199837 8.375819 13.111736 29 6 0 0.742307 9.196083 12.116965 30 6 0 1.107102 8.648734 10.896918 31 6 0 -0.179931 8.936380 14.377792 32 1 0 4.258739 5.613535 0.402104 33 1 0 5.981536 8.834236 2.400716 34 1 0 0.846884 6.508619 4.651960 35 1 0 -0.458166 10.489144 4.741371 36 1 0 3.722794 8.338674 6.706016 37 1 0 0.461503 4.693811 9.328496 38 1 0 0.278787 5.404578 11.491282 39 1 0 -0.383066 6.371476 13.650044 40 1 0 0.873980 10.256037 12.302688 41 1 0 1.528090 9.277142 10.121276 42 1 0 5.324959 8.165704 4.797656 43 1 0 5.599276 6.415119 4.949512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188249 0.000000 3 F 5.975420 5.283233 0.000000 4 O 2.854146 4.945045 4.232378 0.000000 5 H 3.744471 5.129948 4.330846 0.977819 0.000000 6 N 7.610533 7.060196 4.029713 4.811721 4.098827 7 N 5.594459 6.047129 4.020514 2.741239 1.921504 8 N 5.649329 6.218618 2.980166 2.945877 2.502911 9 N 2.566544 5.584988 5.341375 4.209855 5.164887 10 N 9.357857 11.604493 12.253990 11.762827 12.730161 11 C 6.846353 6.566676 4.474481 4.010245 3.149162 12 C 6.916842 6.822398 3.007255 4.245024 3.750437 13 C 4.691662 6.152107 2.793102 2.416591 2.487031 14 C 3.363034 4.918878 2.994746 1.376983 1.906826 15 C 3.710853 3.695758 2.425497 2.487008 2.939589 16 C 3.594710 2.338236 3.601593 2.814481 3.168213 17 C 4.682515 1.341278 3.989130 4.144472 4.399882 18 C 5.585216 2.406953 3.564017 5.056085 5.351211 19 C 5.789465 3.576360 2.343421 4.862340 5.128883 20 C 5.117099 4.062670 1.351057 3.806106 4.068687 21 C 2.869455 4.859099 3.272681 2.401443 3.208893 22 C 1.742937 4.996779 4.688725 2.912801 3.870842 23 C 1.715099 5.974751 7.074624 4.522554 5.441052 24 C 2.543793 6.103467 6.661280 4.951509 5.917028 25 C 3.990563 7.097451 7.702968 6.407599 7.375249 26 C 4.708875 8.058530 9.048202 7.373600 8.331922 27 C 6.083945 9.112474 10.084704 8.707704 9.671471 28 C 6.769447 9.318095 9.958164 9.179398 10.147343 29 C 6.299594 8.510675 8.758897 8.431550 9.386545 30 C 4.982652 7.372970 7.549940 7.046596 8.000636 31 C 8.200849 10.565211 11.211906 10.607806 11.575437 32 H 7.357630 6.845327 5.439168 4.589615 3.644749 33 H 7.422597 7.292283 2.747353 4.936499 4.594799 34 H 3.026723 2.593131 4.475465 2.434419 2.787919 35 H 6.189529 2.682103 4.492988 6.019792 6.367418 36 H 3.735864 5.601362 3.072208 3.328582 4.060265 37 H 2.447283 6.568858 8.109415 5.294506 6.158279 38 H 4.436490 8.158522 9.397660 7.228469 8.158795 39 H 6.782577 9.923942 11.104984 9.500524 10.454100 40 H 7.123270 8.923105 8.888348 9.048144 9.982963 41 H 4.915907 6.878537 6.613223 6.597482 7.520613 42 H 5.280936 6.500692 2.262603 3.352369 3.521168 43 H 4.705716 6.982303 3.837328 2.602948 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192424 6.625575 6.152779 0.000000 10 N 15.692319 14.241991 13.681334 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821260 15.423186 12 C 1.321408 2.200126 1.341515 7.201601 14.609854 13 C 3.610147 2.432271 1.452609 4.906811 12.360009 14 C 4.482832 2.875965 2.439846 3.780510 11.382387 15 C 4.939949 3.754933 3.294229 3.592549 10.950857 16 C 5.567013 4.248864 4.218093 4.001595 11.076277 17 C 6.188391 5.228551 5.172239 4.759755 11.240878 18 C 6.480344 5.909399 5.551305 4.993171 11.045281 19 C 5.720217 5.397874 4.773872 4.965366 11.291280 20 C 4.790567 4.292769 3.550330 4.489892 11.404067 21 C 5.789280 4.341409 3.766943 2.407524 9.951614 22 C 7.091382 5.398181 5.049643 1.301142 8.877149 23 C 9.195594 7.255108 7.183477 2.306171 7.770790 24 C 9.307867 7.569488 7.258466 1.376669 6.866863 25 C 10.636323 8.983056 8.586949 2.458409 5.391225 26 C 11.812574 10.040202 9.744172 3.736383 4.832167 27 C 13.047325 11.342775 10.980893 4.875604 3.509407 28 C 13.224816 11.694981 11.193747 5.074080 2.595322 29 C 12.193005 10.809214 10.209112 4.227289 3.511381 30 C 10.865999 9.435925 8.869645 2.843751 4.834318 31 C 14.584246 13.101580 12.564401 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177896 33 H 2.148646 3.228254 2.129892 7.348115 14.530753 34 H 5.852566 4.211139 4.460629 4.124705 11.207363 35 H 7.527450 6.992483 6.631737 5.388804 10.715924 36 H 6.043900 4.889515 4.045174 2.564761 9.716894 37 H 10.054822 8.032606 8.076625 3.348709 7.733641 38 H 11.852764 9.950857 9.786018 4.090291 5.633830 39 H 13.956593 12.179334 11.879769 5.838748 3.489605 40 H 12.511713 11.286180 10.589260 4.860617 3.493035 41 H 10.090124 8.811867 8.149824 2.474767 5.651827 42 H 3.932298 3.306860 2.067297 4.960682 12.152921 43 H 4.154911 2.790451 2.084614 5.115220 12.454144 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615599 1.517734 0.000000 15 C 4.680088 4.131127 2.687285 1.565048 0.000000 16 C 5.075411 5.052011 3.896611 2.591105 1.482717 17 C 5.831835 5.769951 4.997891 3.828725 2.454723 18 C 6.420104 5.923799 5.313466 4.369765 2.813793 19 C 5.880969 5.002151 4.510771 3.882127 2.425414 20 C 4.915480 3.924095 3.181872 2.683271 1.472572 21 C 5.488509 4.801295 2.599130 1.471724 1.581686 22 C 6.617469 6.182501 3.884517 2.622742 2.681127 23 C 8.507604 8.410281 6.087728 4.796096 4.887174 24 C 8.803028 8.386424 6.042511 4.837522 4.723845 25 C 10.203482 9.658061 7.322806 6.191119 5.953956 26 C 11.288792 10.873972 8.488807 7.335700 7.193058 27 C 12.581052 12.067131 9.696153 8.585984 8.361279 28 C 12.892436 12.178959 9.888084 8.853127 8.484803 29 C 11.961973 11.113200 8.913056 7.937715 7.470602 30 C 10.597492 9.809872 7.586685 6.568780 6.139917 31 C 14.289507 13.516054 11.248595 10.248157 9.840699 32 H 1.080144 3.134436 4.462588 4.877956 5.452589 33 H 3.148550 1.079562 2.878652 4.062496 4.430562 34 H 5.123579 5.452556 4.160394 2.760436 2.221624 35 H 7.487823 6.976949 6.342146 5.359615 3.797978 36 H 5.964517 4.904573 2.758844 2.181698 2.211476 37 H 9.279817 9.333728 7.032226 5.737960 5.863563 38 H 11.218090 10.984322 8.576785 7.390348 7.387649 39 H 13.432852 13.002709 10.603233 9.479049 9.310650 40 H 12.389240 11.395555 9.305750 8.417702 7.852790 41 H 9.921515 9.004409 6.888200 5.944424 5.410479 42 H 4.144099 2.666177 1.086697 2.175199 2.895936 43 H 3.901874 3.177167 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762591 2.373860 1.346871 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640369 3.725788 4.038870 3.620605 2.644912 22 C 3.104057 4.127102 4.621811 4.560529 3.864022 23 C 4.749553 5.578024 6.285458 6.595027 6.128449 24 C 4.827617 5.531188 5.927163 6.117628 5.736732 25 C 6.067535 6.585323 6.785140 7.002176 6.782384 26 C 7.181465 7.699317 8.009324 8.322441 8.108984 27 C 8.371909 8.778145 8.951696 9.268416 9.156049 28 C 8.607268 8.896222 8.841048 9.080259 9.073086 29 C 7.711388 7.960718 7.756687 7.893833 7.915855 30 C 6.402103 6.755985 6.652856 6.765510 6.684011 31 C 9.965105 10.178145 10.037176 10.281029 10.346880 32 H 5.610222 6.297491 7.014742 6.626639 5.763084 33 H 5.521725 6.145550 6.050682 4.955832 3.930071 34 H 1.082012 2.111381 3.399328 3.844316 3.429382 35 H 3.304368 2.190442 1.088166 2.158680 3.326668 36 H 3.480046 4.378065 4.351436 3.677938 2.713044 37 H 5.576284 6.349188 7.144596 7.560271 7.137609 38 H 7.277466 7.885957 8.378664 8.743461 8.450260 39 H 9.256138 9.672097 9.917064 10.284010 10.163951 40 H 8.173665 8.321133 7.930489 7.993038 8.107845 41 H 5.810675 6.126940 5.869570 5.857328 5.793981 42 H 4.299661 5.241497 5.259016 4.250279 2.948862 43 H 4.684336 5.885551 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092824 4.721724 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467980 10.897945 33 H 5.015764 6.466241 8.799936 8.613843 9.790042 34 H 2.970566 3.095084 4.331095 4.712680 6.045190 35 H 4.853010 5.237633 6.648644 6.199332 6.863539 36 H 1.085218 2.126521 4.476676 3.905414 4.939797 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288655 4.841484 2.741014 2.737982 2.161618 39 H 8.219783 6.866640 5.076040 4.654666 3.404962 40 H 6.946883 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737270 4.031202 2.675347 2.145878 42 H 2.759200 4.155282 6.490846 6.216834 7.364729 43 H 3.071434 4.103664 6.084771 6.131392 7.412069 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454435 1.435740 2.455465 3.722321 32 H 11.924725 13.243896 13.624964 12.745112 11.370416 33 H 11.060656 12.184835 12.180482 11.044724 9.796937 34 H 7.015321 8.278845 8.687516 7.934714 6.606611 35 H 8.041256 8.861537 8.658067 7.583701 6.612710 36 H 6.244978 7.312059 7.310667 6.236731 4.949913 37 H 2.926045 4.256371 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405173 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609169 9.727368 9.769082 8.696819 7.431328 43 H 8.483110 9.704580 9.980991 9.093750 7.780765 31 32 33 34 35 31 C 0.000000 32 H 15.035389 0.000000 33 H 13.469390 4.163579 0.000000 34 H 10.076715 5.522970 6.069699 0.000000 35 H 9.764686 8.052949 7.048911 4.189956 0.000000 36 H 8.628132 6.888609 4.887034 3.979838 5.095565 37 H 6.626177 9.743991 9.777935 5.031106 7.448046 38 H 4.584320 11.783613 11.265979 6.951112 8.482759 39 H 2.673877 14.058049 13.157535 9.082792 9.814545 40 H 2.675496 13.214889 11.231994 8.519244 7.681306 41 H 4.599063 10.739681 8.923922 6.167834 5.861531 42 H 11.075955 5.193386 2.573586 4.777061 6.232662 43 H 11.342330 4.808169 3.534772 4.762616 7.302986 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585505 2.283905 0.000000 39 H 8.303462 4.712074 2.456256 0.000000 40 H 6.566183 6.320942 4.954723 4.299459 0.000000 41 H 4.166707 4.772110 4.293533 4.954555 2.478841 42 H 2.497737 7.499050 8.825661 10.684830 8.972526 43 H 3.210382 6.966714 8.492558 10.558863 9.547265 41 42 43 41 H 0.000000 42 H 6.632680 0.000000 43 H 7.177246 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241874 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2911967668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2571015809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2352 1837. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 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 0.000001234 -0.000000264 0.000000107 2 9 -0.000000248 -0.000001784 0.000000053 3 9 -0.000001173 0.000000769 -0.000000125 4 8 0.000000953 0.000000442 0.000000015 5 1 0.000001075 0.000000468 0.000000050 6 7 0.000000066 0.000001421 -0.000000098 7 7 0.000000727 0.000001063 0.000000044 8 7 0.000000228 0.000001301 -0.000000012 9 7 -0.000000058 0.000000051 -0.000000063 10 7 -0.000000902 -0.000001082 -0.000000028 11 6 0.000000585 0.000001109 0.000000096 12 6 -0.000000194 0.000001497 0.000000016 13 6 0.000000147 0.000001351 -0.000000017 14 6 0.000000336 0.000000770 0.000000018 15 6 -0.000000149 0.000000004 -0.000000055 16 6 -0.000000077 -0.000000584 -0.000000031 17 6 -0.000000529 -0.000001143 -0.000000008 18 6 -0.000001057 -0.000000975 -0.000000043 19 6 -0.000001424 -0.000000356 -0.000000074 20 6 -0.000000953 0.000000282 -0.000000080 21 6 0.000000006 0.000000437 0.000000054 22 6 0.000000430 0.000000063 0.000000032 23 6 0.000001184 -0.000000515 0.000000050 24 6 0.000000464 -0.000000378 0.000000022 25 6 0.000000195 -0.000000474 0.000000039 26 6 0.000000646 -0.000000756 0.000000062 27 6 0.000000336 -0.000000691 0.000000084 28 6 -0.000000376 -0.000000831 0.000000028 29 6 -0.000000848 -0.000000658 0.000000132 30 6 -0.000000527 -0.000000468 -0.000000037 31 6 -0.000000547 -0.000001082 -0.000000179 32 1 0.000000944 0.000000883 0.000000008 33 1 -0.000000653 0.000001859 -0.000000063 34 1 0.000000526 -0.000000840 0.000000047 35 1 -0.000001518 -0.000001408 -0.000000014 36 1 -0.000000385 0.000000813 -0.000000037 37 1 0.000001505 -0.000000827 0.000000128 38 1 0.000001168 -0.000000874 0.000000051 39 1 0.000000666 -0.000001098 0.000000032 40 1 -0.000001321 -0.000000519 -0.000000078 41 1 -0.000000783 -0.000000227 -0.000000074 42 1 -0.000000322 0.000001574 -0.000000043 43 1 0.000000625 0.000001679 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 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 147 244 DE= 6.50D-11 DEPred=-1.29D-11 R=-5.03D+00 Trust test=-5.03D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00224 0.00350 0.00663 0.01078 0.01358 Eigenvalues --- 0.01386 0.01577 0.01634 0.01813 0.01842 Eigenvalues --- 0.01908 0.01960 0.02057 0.02092 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02203 0.02212 Eigenvalues --- 0.02225 0.02254 0.02317 0.02385 0.02448 Eigenvalues --- 0.02493 0.02537 0.02642 0.02690 0.03125 Eigenvalues --- 0.03657 0.04320 0.05091 0.05557 0.05732 Eigenvalues --- 0.05908 0.06285 0.06766 0.07006 0.07458 Eigenvalues --- 0.08240 0.08934 0.09360 0.10640 0.12434 Eigenvalues --- 0.13230 0.15422 0.15856 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16063 0.16110 0.16269 Eigenvalues --- 0.16885 0.17637 0.19530 0.21171 0.21563 Eigenvalues --- 0.22018 0.22623 0.22920 0.23711 0.23903 Eigenvalues --- 0.24069 0.24757 0.24853 0.24998 0.25043 Eigenvalues --- 0.25765 0.25990 0.26156 0.27262 0.28034 Eigenvalues --- 0.29758 0.30252 0.31100 0.32381 0.33200 Eigenvalues --- 0.33466 0.33900 0.34460 0.34982 0.35041 Eigenvalues --- 0.35217 0.35341 0.35400 0.35424 0.35461 Eigenvalues --- 0.35544 0.35625 0.35674 0.35937 0.36055 Eigenvalues --- 0.36111 0.36673 0.38308 0.41334 0.42566 Eigenvalues --- 0.42783 0.44375 0.44934 0.45908 0.46639 Eigenvalues --- 0.47617 0.47791 0.48432 0.49935 0.50520 Eigenvalues --- 0.52008 0.52505 0.52881 0.53672 0.54625 Eigenvalues --- 0.56467 0.56995 0.58382 0.60979 0.62697 Eigenvalues --- 0.64470 0.69314 1.28634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.32205975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45838 0.54162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 -0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 -0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 0.00000 1.84781 R6 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 -0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 -0.00000 0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 0.00000 2.19129 R16 2.04118 0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06602 0.00000 -0.00000 0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 0.00000 0.00000 0.00000 0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 0.00000 2.80193 R24 2.78276 0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98895 -0.00000 -0.00000 0.00000 -0.00000 2.98895 R26 2.54346 -0.00000 0.00000 -0.00000 -0.00000 2.54346 R27 2.04471 0.00000 -0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 0.00000 -0.00000 2.54522 R30 2.05634 0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.008125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678195 5.265776 7.283570 2 9 0 -1.111021 8.030008 3.892810 3 9 0 3.897583 9.709770 3.962289 4 8 0 3.114821 5.645534 4.846762 5 1 0 3.305224 5.419893 3.914581 6 7 0 5.271691 7.433081 0.934570 7 7 0 4.407518 6.016292 2.458067 8 7 0 4.979573 7.079153 3.073170 9 7 0 2.051286 7.512391 8.467068 10 7 0 -0.486801 9.388469 15.400570 11 6 0 4.606363 6.279134 1.178531 12 6 0 5.483539 7.910202 2.148487 13 6 0 4.950067 7.183756 4.521707 14 6 0 3.545548 6.938746 5.042106 15 6 0 2.435120 8.036277 4.933712 16 6 0 1.072689 7.564832 4.587339 17 6 0 0.123243 8.443641 4.216116 18 6 0 0.363703 9.863863 4.398370 19 6 0 1.651384 10.255468 4.347553 20 6 0 2.672410 9.404199 4.442844 21 6 0 3.087085 7.561459 6.294308 22 6 0 2.307766 6.889515 7.353869 23 6 0 1.028154 5.482495 8.855843 24 6 0 1.325800 6.727924 9.335111 25 6 0 0.937909 7.282066 10.646774 26 6 0 0.400844 6.469997 11.652978 27 6 0 0.030688 7.006961 12.875384 28 6 0 0.199830 8.375821 13.111731 29 6 0 0.742303 9.196084 12.116960 30 6 0 1.107102 8.648734 10.896916 31 6 0 -0.179943 8.936384 14.377785 32 1 0 4.258731 5.613538 0.402100 33 1 0 5.981539 8.834233 2.400711 34 1 0 0.846884 6.508620 4.651968 35 1 0 -0.458162 10.489147 4.741391 36 1 0 3.722801 8.338672 6.706016 37 1 0 0.461517 4.693805 9.328499 38 1 0 0.278784 5.404579 11.491280 39 1 0 -0.383076 6.371479 13.650039 40 1 0 0.873975 10.256038 12.302683 41 1 0 1.528094 9.277141 10.121275 42 1 0 5.324960 8.165703 4.797651 43 1 0 5.599277 6.415118 4.949507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188252 0.000000 3 F 5.975422 5.283232 0.000000 4 O 2.854144 4.945046 4.232378 0.000000 5 H 3.744470 5.129951 4.330844 0.977819 0.000000 6 N 7.610534 7.060207 4.029711 4.811721 4.098828 7 N 5.594457 6.047133 4.020509 2.741239 1.921504 8 N 5.649327 6.218623 2.980164 2.945877 2.502911 9 N 2.566544 5.584975 5.341378 4.209855 5.164887 10 N 9.357857 11.604464 12.253992 11.762827 12.730160 11 C 6.846353 6.566685 4.474476 4.010245 3.149163 12 C 6.916842 6.822407 3.007254 4.245025 3.750438 13 C 4.691660 6.152109 2.793102 2.416591 2.487031 14 C 3.363033 4.918879 2.994746 1.376983 1.906826 15 C 3.710855 3.695759 2.425498 2.487008 2.939588 16 C 3.594713 2.338236 3.601592 2.814482 3.168214 17 C 4.682518 1.341278 3.989129 4.144473 4.399884 18 C 5.585219 2.406954 3.564017 5.056086 5.351212 19 C 5.789468 3.576359 2.343421 4.862340 5.128883 20 C 5.117102 4.062670 1.351057 3.806105 4.068687 21 C 2.869455 4.859097 3.272684 2.401443 3.208893 22 C 1.742937 4.996774 4.688728 2.912801 3.870841 23 C 1.715099 5.974745 7.074627 4.522553 5.441051 24 C 2.543793 6.103455 6.661283 4.951509 5.917028 25 C 3.990563 7.097433 7.702971 6.407599 7.375249 26 C 4.708875 8.058509 9.048205 7.373600 8.331922 27 C 6.083945 9.112450 10.084707 8.707705 9.671471 28 C 6.769447 9.318070 9.958167 9.179399 10.147343 29 C 6.299594 8.510652 8.758900 8.431550 9.386544 30 C 4.982652 7.372950 7.549943 7.046595 8.000635 31 C 8.200849 10.565184 11.211909 10.607806 11.575437 32 H 7.357630 6.845336 5.439162 4.589616 3.644749 33 H 7.422598 7.292293 2.747356 4.936500 4.594799 34 H 3.026726 2.593132 4.475464 2.434420 2.787921 35 H 6.189531 2.682103 4.492988 6.019792 6.367419 36 H 3.735863 5.601360 3.072214 3.328582 4.060265 37 H 2.447283 6.568854 8.109418 5.294504 6.158278 38 H 4.436490 8.158504 9.397664 7.228470 8.158795 39 H 6.782577 9.923917 11.104987 9.500524 10.454100 40 H 7.123271 8.923081 8.888351 9.048143 9.982962 41 H 4.915908 6.878520 6.613226 6.597481 7.520612 42 H 5.280934 6.500692 2.262604 3.352369 3.521168 43 H 4.705712 6.982305 3.837329 2.602948 2.706331 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192426 6.625575 6.152780 0.000000 10 N 15.692321 14.241991 13.681337 7.618070 0.000000 11 C 1.354169 1.321301 2.090209 7.821261 15.423186 12 C 1.321408 2.200126 1.341515 7.201603 14.609857 13 C 3.610147 2.432271 1.452609 4.906812 12.360014 14 C 4.482833 2.875964 2.439847 3.780510 11.382388 15 C 4.939952 3.754932 3.294229 3.592546 10.950851 16 C 5.567019 4.248866 4.218096 4.001587 11.076264 17 C 6.188400 5.228554 5.172243 4.759744 11.240856 18 C 6.480352 5.909401 5.551308 4.993161 11.045259 19 C 5.720223 5.397874 4.773873 4.965359 11.291266 20 C 4.790570 4.292767 3.550330 4.489890 11.404061 21 C 5.789282 4.341409 3.766944 2.407524 9.951614 22 C 7.091383 5.398180 5.049643 1.301142 8.877149 23 C 9.195595 7.255107 7.183477 2.306171 7.770789 24 C 9.307868 7.569488 7.258466 1.376669 6.866863 25 C 10.636324 8.983056 8.586950 2.458409 5.391225 26 C 11.812576 10.040202 9.744174 3.736384 4.832167 27 C 13.047326 11.342775 10.980896 4.875604 3.509407 28 C 13.224818 11.694981 11.193749 5.074081 2.595322 29 C 12.193006 10.809214 10.209114 4.227288 3.511381 30 C 10.866000 9.435924 8.869646 2.843750 4.834318 31 C 14.584247 13.101580 12.564403 6.476319 1.159582 32 H 2.149500 2.100321 3.130855 8.574507 16.177894 33 H 2.148646 3.228254 2.129892 7.348118 14.530758 34 H 5.852572 4.211141 4.460631 4.124698 11.207350 35 H 7.527459 6.992485 6.631740 5.388791 10.715895 36 H 6.043902 4.889515 4.045174 2.564763 9.716897 37 H 10.054823 8.032604 8.076624 3.348709 7.733641 38 H 11.852767 9.950858 9.786020 4.090292 5.633830 39 H 13.956595 12.179334 11.879772 5.838748 3.489605 40 H 12.511714 11.286179 10.589261 4.860617 3.493035 41 H 10.090125 8.811865 8.149825 2.474766 5.651827 42 H 3.932298 3.306859 2.067297 4.960684 12.152926 43 H 4.154910 2.790452 2.084614 5.115222 12.454151 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480417 2.538600 0.000000 14 C 4.060496 3.615600 1.517734 0.000000 15 C 4.680089 4.131130 2.687285 1.565048 0.000000 16 C 5.075415 5.052017 3.896612 2.591105 1.482718 17 C 5.831842 5.769959 4.997892 3.828726 2.454723 18 C 6.420110 5.923807 5.313466 4.369765 2.813793 19 C 5.880972 5.002157 4.510771 3.882126 2.425413 20 C 4.915480 3.924098 3.181872 2.683271 1.472572 21 C 5.488510 4.801296 2.599130 1.471724 1.581686 22 C 6.617470 6.182502 3.884517 2.622742 2.681127 23 C 8.507604 8.410282 6.087727 4.796095 4.887174 24 C 8.803028 8.386426 6.042512 4.837522 4.723843 25 C 10.203482 9.658064 7.322808 6.191119 5.953953 26 C 11.288793 10.873975 8.488810 7.335701 7.193055 27 C 12.581053 12.067134 9.696156 8.585984 8.361275 28 C 12.892436 12.178962 9.888088 8.853128 8.484798 29 C 11.961973 11.113203 8.913058 7.937715 7.470598 30 C 10.597492 9.809874 7.586687 6.568780 6.139913 31 C 14.289506 13.516057 11.248598 10.248158 9.840693 32 H 1.080144 3.134436 4.462588 4.877956 5.452590 33 H 3.148550 1.079562 2.878651 4.062498 4.430566 34 H 5.123583 5.452561 4.160395 2.760436 2.221624 35 H 7.487829 6.976956 6.342145 5.359614 3.797978 36 H 5.964517 4.904575 2.758843 2.181698 2.211476 37 H 9.279816 9.333728 7.032224 5.737959 5.863564 38 H 11.218091 10.984325 8.576788 7.390349 7.387646 39 H 13.432853 13.002713 10.603237 9.479050 9.310646 40 H 12.389239 11.395557 9.305752 8.417702 7.852785 41 H 9.921514 9.004411 6.888201 5.944423 5.410475 42 H 4.144099 2.666176 1.086697 2.175199 2.895935 43 H 3.901875 3.177166 1.093293 2.121454 3.555320 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451919 0.000000 19 C 2.762590 2.373859 1.346870 0.000000 20 C 2.441977 2.733556 2.354442 1.332754 0.000000 21 C 2.640368 3.725787 4.038868 3.620604 2.644913 22 C 3.104055 4.127098 4.621807 4.560527 3.864022 23 C 4.749551 5.578020 6.285455 6.595026 6.128450 24 C 4.827610 5.531179 5.927154 6.117622 5.736731 25 C 6.067527 6.585309 6.785126 7.002168 6.782381 26 C 7.181455 7.699302 8.009310 8.322432 8.108982 27 C 8.371898 8.778128 8.951678 9.268406 9.156045 28 C 8.607256 8.896203 8.841028 9.080248 9.073082 29 C 7.711377 7.960700 7.756668 7.893821 7.915850 30 C 6.402093 6.755970 6.652840 6.765500 6.684008 31 C 9.965093 10.178125 10.037155 10.281016 10.346875 32 H 5.610226 6.297497 7.014747 6.626641 5.763084 33 H 5.521732 6.145559 6.050691 4.955839 3.930076 34 H 1.082012 2.111381 3.399328 3.844315 3.429382 35 H 3.304369 2.190442 1.088166 2.158680 3.326669 36 H 3.480045 4.378064 4.351434 3.677937 2.713046 37 H 5.576283 6.349185 7.144595 7.560271 7.137610 38 H 7.277457 7.885943 8.378651 8.743454 8.450258 39 H 9.256127 9.672079 9.917046 10.283999 10.163947 40 H 8.173653 8.321114 7.930469 7.993026 8.107840 41 H 5.810666 6.126926 5.869556 5.857319 5.793978 42 H 4.299661 5.241497 5.259016 4.250278 2.948861 43 H 4.684336 5.885552 6.293555 5.540442 4.214008 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611563 2.217136 1.367255 0.000000 25 C 4.862199 3.588012 2.540479 1.475802 0.000000 26 C 6.092825 4.721725 3.031937 2.508899 1.400122 27 C 7.277333 5.973776 4.413122 3.780040 2.421865 28 C 7.448267 6.309159 5.212490 4.271561 2.795903 29 C 6.486392 5.518875 4.950489 3.764434 2.421399 30 C 5.127036 4.133961 3.767928 2.485271 1.399635 31 C 8.826465 7.727468 6.624250 5.707286 4.231643 32 H 6.315478 7.332221 9.050943 9.467979 10.897944 33 H 5.015767 6.466243 8.799937 8.613846 9.790045 34 H 2.970565 3.095081 4.331092 4.712673 6.045181 35 H 4.853007 5.237628 6.648640 6.199321 6.863522 36 H 1.085218 2.126522 4.476676 3.905415 4.939799 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288657 4.841485 2.741014 2.737983 2.161618 39 H 8.219784 6.866641 5.076040 4.654666 3.404962 40 H 6.946882 6.154673 5.889923 4.632301 3.404502 41 H 4.474337 3.737269 4.031203 2.675347 2.145878 42 H 2.759199 4.155282 6.490845 6.216835 7.364732 43 H 3.071433 4.103664 6.084770 6.131393 7.412072 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423605 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924725 13.243895 13.624963 12.745111 11.370415 33 H 11.060660 12.184839 12.180486 11.044728 9.796940 34 H 7.015311 8.278834 8.687504 7.934703 6.606602 35 H 8.041237 8.861514 8.658042 7.583677 6.612689 36 H 6.244980 7.312062 7.310670 6.236734 4.949915 37 H 2.926044 4.256370 5.285694 5.303288 4.303274 38 H 1.084509 2.131882 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870411 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609172 9.727372 9.769086 8.696823 7.431331 43 H 8.483115 9.704586 9.980997 9.093754 7.780768 31 32 33 34 35 31 C 0.000000 32 H 15.035388 0.000000 33 H 13.469394 4.163579 0.000000 34 H 10.076702 5.522974 6.069705 0.000000 35 H 9.764659 8.052955 7.048920 4.189956 0.000000 36 H 8.628135 6.888609 4.887036 3.979838 5.095562 37 H 6.626177 9.743990 9.777936 5.031104 7.448043 38 H 4.584320 11.783613 11.265983 6.951103 8.482742 39 H 2.673876 14.058048 13.157540 9.082780 9.814522 40 H 2.675496 13.214887 11.231998 8.519233 7.681280 41 H 4.599063 10.739679 8.923925 6.167826 5.861512 42 H 11.075959 5.193386 2.573586 4.777062 6.232661 43 H 11.342336 4.808170 3.534770 4.762617 7.302985 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585507 2.283903 0.000000 39 H 8.303465 4.712073 2.456256 0.000000 40 H 6.566185 6.320943 4.954723 4.299459 0.000000 41 H 4.166708 4.772111 4.293533 4.954555 2.478841 42 H 2.497737 7.499049 8.825665 10.684835 8.972529 43 H 3.210381 6.966712 8.492564 10.558869 9.547269 41 42 43 41 H 0.000000 42 H 6.632681 0.000000 43 H 7.177248 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241878 0.0642009 0.0618378 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2914129615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2573177722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= 0.000010 -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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2334 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2700 2497. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001074 -0.000000213 0.000000064 2 9 -0.000000185 -0.000001816 -0.000000031 3 9 -0.000001128 0.000000808 0.000000017 4 8 0.000000951 0.000000455 0.000000016 5 1 0.000001097 0.000000450 0.000000052 6 7 0.000000027 0.000001452 -0.000000132 7 7 0.000000872 0.000001002 0.000000051 8 7 0.000000183 0.000001311 -0.000000016 9 7 0.000000118 0.000000005 0.000000049 10 7 -0.000000808 -0.000001080 0.000000059 11 6 0.000000631 0.000001071 0.000000118 12 6 -0.000000278 0.000001533 0.000000041 13 6 0.000000134 0.000001353 -0.000000023 14 6 0.000000381 0.000000742 0.000000056 15 6 -0.000000166 0.000000070 -0.000000035 16 6 -0.000000092 -0.000000618 0.000000038 17 6 -0.000000619 -0.000001033 -0.000000056 18 6 -0.000001005 -0.000001048 -0.000000130 19 6 -0.000001399 -0.000000410 -0.000000073 20 6 -0.000001043 0.000000321 -0.000000082 21 6 0.000000034 0.000000414 0.000000082 22 6 0.000000429 0.000000054 -0.000000005 23 6 0.000001124 -0.000000482 -0.000000001 24 6 0.000000470 -0.000000416 0.000000001 25 6 0.000000170 -0.000000471 0.000000031 26 6 0.000000633 -0.000000774 0.000000094 27 6 0.000000400 -0.000000539 0.000000147 28 6 -0.000000370 -0.000000812 0.000000122 29 6 -0.000000905 -0.000000734 0.000000247 30 6 -0.000000587 -0.000000425 -0.000000044 31 6 -0.000000547 -0.000001176 -0.000000434 32 1 0.000000973 0.000000863 -0.000000003 33 1 -0.000000691 0.000001892 -0.000000063 34 1 0.000000527 -0.000000882 0.000000044 35 1 -0.000001540 -0.000001391 -0.000000068 36 1 -0.000000399 0.000000830 -0.000000048 37 1 0.000001476 -0.000000810 0.000000113 38 1 0.000001179 -0.000000885 0.000000041 39 1 0.000000719 -0.000001108 0.000000021 40 1 -0.000001315 -0.000000537 -0.000000101 41 1 -0.000000818 -0.000000216 -0.000000112 42 1 -0.000000329 0.000001577 -0.000000039 43 1 0.000000623 0.000001676 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000085 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 147 245 DE= -5.18D-11 DEPred=-1.01D-11 R= 5.14D+00 Trust test= 5.14D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00348 0.00426 0.00676 0.01082 0.01357 Eigenvalues --- 0.01383 0.01580 0.01639 0.01813 0.01842 Eigenvalues --- 0.01908 0.01963 0.02061 0.02094 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02317 0.02385 0.02442 Eigenvalues --- 0.02500 0.02537 0.02641 0.02691 0.03200 Eigenvalues --- 0.03669 0.04489 0.05076 0.05547 0.05729 Eigenvalues --- 0.05910 0.06286 0.06789 0.07018 0.07475 Eigenvalues --- 0.08242 0.08896 0.09345 0.10633 0.12397 Eigenvalues --- 0.13250 0.15409 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16108 0.16263 Eigenvalues --- 0.16874 0.17631 0.19532 0.21186 0.21503 Eigenvalues --- 0.22018 0.22633 0.22924 0.23711 0.23901 Eigenvalues --- 0.24092 0.24753 0.24856 0.24995 0.25042 Eigenvalues --- 0.25798 0.25989 0.26069 0.27268 0.28043 Eigenvalues --- 0.29695 0.30247 0.31097 0.32330 0.33205 Eigenvalues --- 0.33461 0.33900 0.34446 0.34981 0.35040 Eigenvalues --- 0.35217 0.35341 0.35400 0.35423 0.35460 Eigenvalues --- 0.35536 0.35627 0.35674 0.35924 0.36055 Eigenvalues --- 0.36106 0.36682 0.38230 0.41266 0.42566 Eigenvalues --- 0.42780 0.44286 0.44887 0.45907 0.46638 Eigenvalues --- 0.47626 0.47773 0.48429 0.49889 0.50518 Eigenvalues --- 0.52017 0.52417 0.52876 0.53496 0.54627 Eigenvalues --- 0.56141 0.56844 0.58374 0.60495 0.61862 Eigenvalues --- 0.64376 0.69157 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.31699285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47947779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 0.00000 0.00000 -0.00000 -0.00000 3.29367 R2 3.24107 0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 0.00000 0.00000 0.00000 2.53465 R4 2.55313 -0.00000 0.00000 0.00000 0.00000 2.55313 R5 1.84781 0.00000 0.00000 -0.00000 -0.00000 1.84781 R6 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R7 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R8 2.49710 0.00000 0.00000 0.00000 0.00000 2.49710 R9 2.56005 -0.00000 0.00000 0.00000 0.00000 2.56005 R10 2.49690 -0.00000 0.00000 -0.00000 -0.00000 2.49690 R11 2.53510 -0.00000 0.00000 -0.00000 -0.00000 2.53510 R12 2.74503 -0.00000 0.00000 -0.00000 -0.00000 2.74503 R13 2.45880 -0.00000 0.00000 0.00000 0.00000 2.45880 R14 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R15 2.19129 0.00000 0.00000 -0.00000 -0.00000 2.19129 R16 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05356 0.00000 0.00000 -0.00000 -0.00000 2.05356 R20 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R21 2.95751 -0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 -0.00000 2.78115 R23 2.80193 0.00000 0.00000 -0.00000 -0.00000 2.80193 R24 2.78276 0.00000 0.00000 -0.00000 -0.00000 2.78276 R25 2.98895 0.00000 0.00000 0.00000 0.00000 2.98896 R26 2.54346 0.00000 0.00000 0.00000 0.00000 2.54346 R27 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R28 2.74373 0.00000 0.00000 -0.00000 -0.00000 2.74373 R29 2.54522 -0.00000 0.00000 0.00000 0.00000 2.54522 R30 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R31 2.51854 -0.00000 0.00000 0.00000 0.00000 2.51854 R32 2.79112 -0.00000 0.00000 -0.00000 -0.00000 2.79112 R33 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 -0.00000 2.58374 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78886 0.00000 0.00000 -0.00000 -0.00000 2.78886 R37 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R38 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R41 2.64443 -0.00000 0.00000 -0.00000 -0.00000 2.64443 R42 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R43 2.64337 -0.00000 0.00000 -0.00000 -0.00000 2.64337 R44 2.71316 -0.00000 0.00000 -0.00000 -0.00000 2.71316 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.86612 0.00000 0.00000 0.00000 0.00000 1.86613 A3 1.79359 -0.00000 0.00000 -0.00000 -0.00000 1.79359 A4 1.79269 -0.00000 0.00000 -0.00000 -0.00000 1.79269 A5 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A6 2.09519 0.00000 0.00000 -0.00000 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0.00000 -0.00715 D96 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12401 -0.00000 0.00000 -0.00000 -0.00000 3.12401 D100 -0.01122 -0.00000 0.00000 -0.00000 -0.00000 -0.01123 D101 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D104 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D105 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D106 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.396326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678133 5.265798 7.283553 2 9 0 -1.111007 8.029988 3.892716 3 9 0 3.897589 9.709778 3.962320 4 8 0 3.114815 5.645537 4.846769 5 1 0 3.305232 5.419890 3.914592 6 7 0 5.271701 7.433087 0.934591 7 7 0 4.407542 6.016286 2.458086 8 7 0 4.979580 7.079155 3.073190 9 7 0 2.051270 7.512396 8.467071 10 7 0 -0.486725 9.388446 15.400612 11 6 0 4.606387 6.279130 1.178551 12 6 0 5.483538 7.910211 2.148510 13 6 0 4.950063 7.183759 4.521728 14 6 0 3.545539 6.938750 5.042113 15 6 0 2.435109 8.036278 4.933700 16 6 0 1.072688 7.564826 4.587301 17 6 0 0.123247 8.443629 4.216050 18 6 0 0.363696 9.863852 4.398301 19 6 0 1.651377 10.255466 4.347514 20 6 0 2.672403 9.404200 4.442836 21 6 0 3.087059 7.561467 6.294307 22 6 0 2.307734 6.889525 7.353864 23 6 0 1.028102 5.482515 8.855830 24 6 0 1.325775 6.727934 9.335110 25 6 0 0.937903 7.282069 10.646781 26 6 0 0.400855 6.469994 11.652989 27 6 0 0.030719 7.006952 12.875404 28 6 0 0.199865 8.375811 13.111756 29 6 0 0.742321 9.196078 12.116981 30 6 0 1.107100 8.648736 10.896927 31 6 0 -0.179886 8.936366 14.377819 32 1 0 4.258767 5.613529 0.402119 33 1 0 5.981524 8.834249 2.400735 34 1 0 0.846885 6.508613 4.651930 35 1 0 -0.458181 10.489134 4.741296 36 1 0 3.722767 8.338685 6.706018 37 1 0 0.461452 4.693832 9.328482 38 1 0 0.278795 5.404577 11.491287 39 1 0 -0.383032 6.371466 13.650063 40 1 0 0.873997 10.256031 12.302708 41 1 0 1.528080 9.277146 10.121282 42 1 0 5.324954 8.165706 4.797674 43 1 0 5.599270 6.415120 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975411 5.283236 0.000000 4 O 2.854150 4.945038 4.232380 0.000000 5 H 3.744474 5.129937 4.330856 0.977819 0.000000 6 N 7.610531 7.060153 4.029720 4.811718 4.098825 7 N 5.594464 6.047110 4.020529 2.741241 1.921506 8 N 5.649333 6.218598 2.980173 2.945877 2.502910 9 N 2.566544 5.585035 5.341364 4.209854 5.164887 10 N 9.357857 11.604603 12.253979 11.762825 12.730162 11 C 6.846354 6.566642 4.474495 4.010244 3.149162 12 C 6.916841 6.822362 3.007255 4.245020 3.750435 13 C 4.691670 6.152100 2.793101 2.416591 2.487030 14 C 3.363038 4.918876 2.994744 1.376983 1.906827 15 C 3.710846 3.695758 2.425496 2.487007 2.939589 16 C 3.594700 2.338236 3.601596 2.814477 3.168208 17 C 4.682505 1.341278 3.989132 4.144467 4.399875 18 C 5.585206 2.406954 3.564017 5.056082 5.351206 19 C 5.789458 3.576361 2.343421 4.862340 5.128884 20 C 5.117090 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859106 3.272670 2.401442 3.208893 22 C 1.742937 4.996799 4.688715 2.912801 3.870842 23 C 1.715099 5.974773 7.074614 4.522557 5.441055 24 C 2.543793 6.103515 6.661269 4.951510 5.917029 25 C 3.990563 7.097521 7.702957 6.407599 7.375251 26 C 4.708875 8.058607 9.048190 7.373597 8.331921 27 C 6.083945 9.112564 10.084693 8.707702 9.671470 28 C 6.769447 9.318191 9.958154 9.179398 10.147344 29 C 6.299593 8.510766 8.758888 8.431551 9.386549 30 C 4.982652 7.373047 7.549929 7.046597 8.000639 31 C 8.200849 10.565316 11.211896 10.607805 11.575438 32 H 7.357630 6.845292 5.439185 4.589616 3.644749 33 H 7.422595 7.292245 2.747341 4.936495 4.594796 34 H 3.026715 2.593131 4.475469 2.434414 2.787912 35 H 6.189519 2.682102 4.492987 6.019789 6.367413 36 H 3.735868 5.601369 3.072188 3.328581 4.060265 37 H 2.447283 6.568875 8.109406 5.294509 6.158283 38 H 4.436489 8.158592 9.397648 7.228464 8.158790 39 H 6.782577 9.924034 11.104973 9.500520 10.454098 40 H 7.123270 8.923199 8.888339 9.048146 9.982968 41 H 4.915907 6.878606 6.613212 6.597485 7.520618 42 H 5.280943 6.500690 2.262598 3.352369 3.521167 43 H 4.705731 6.982297 3.837327 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625576 6.152775 0.000000 10 N 15.692312 14.241990 13.681325 7.618069 0.000000 11 C 1.354169 1.321301 2.090208 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201592 14.609841 13 C 3.610147 2.432270 1.452609 4.906805 12.359993 14 C 4.482827 2.875967 2.439845 3.780508 11.382384 15 C 4.939936 3.754934 3.294225 3.592560 10.950877 16 C 5.566988 4.248857 4.218082 4.001622 11.076328 17 C 6.188356 5.228539 5.172223 4.759794 11.240960 18 C 6.480310 5.909390 5.551292 4.993209 11.045365 19 C 5.720194 5.397873 4.773865 4.965389 11.291332 20 C 4.790555 4.292773 3.550328 4.489899 11.404087 21 C 5.789274 4.341411 3.766942 2.407523 9.951612 22 C 7.091377 5.398183 5.049642 1.301142 8.877148 23 C 9.195591 7.255112 7.183479 2.306171 7.770789 24 C 9.307861 7.569490 7.258463 1.376669 6.866863 25 C 10.636317 8.983058 8.586944 2.458409 5.391224 26 C 11.812567 10.040200 9.744164 3.736381 4.832167 27 C 13.047317 11.342773 10.980885 4.875603 3.509407 28 C 13.224810 11.694981 11.193739 5.074080 2.595322 29 C 12.193001 10.809217 10.209108 4.227290 3.511380 30 C 10.865995 9.435928 8.869642 2.843752 4.834318 31 C 14.584239 13.101580 12.564393 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148647 3.228254 2.129892 7.348103 14.530732 34 H 5.852543 4.211130 4.460617 4.124733 11.207414 35 H 7.527415 6.992473 6.631725 5.388850 10.716032 36 H 6.043895 4.889517 4.045173 2.564754 9.716882 37 H 10.054821 8.032612 8.076628 3.348709 7.733641 38 H 11.852755 9.950852 9.786008 4.090288 5.633831 39 H 13.956585 12.179330 11.879758 5.838746 3.489605 40 H 12.511710 11.286184 10.589256 4.860619 3.493033 41 H 10.090121 8.811872 8.149823 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960675 12.152901 43 H 4.154913 2.790445 2.084614 5.115212 12.454119 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615593 1.517734 0.000000 15 C 4.680082 4.131114 2.687286 1.565049 0.000000 16 C 5.075394 5.051989 3.896608 2.591104 1.482717 17 C 5.831809 5.769920 4.997886 3.828724 2.454722 18 C 6.420082 5.923770 5.313464 4.369765 2.813793 19 C 5.880957 5.002130 4.510772 3.882129 2.425416 20 C 4.915477 3.924082 3.181873 2.683271 1.472572 21 C 5.488507 4.801288 2.599132 1.471723 1.581688 22 C 6.617468 6.182495 3.884517 2.622742 2.681130 23 C 8.507605 8.410277 6.087730 4.796097 4.887175 24 C 8.803028 8.386417 6.042507 4.837522 4.723853 25 C 10.203482 9.658052 7.322798 6.191117 5.953969 26 C 11.288790 10.873960 8.488795 7.335697 7.193071 27 C 12.581050 12.067119 9.696139 8.585980 8.361295 28 C 12.892436 12.178947 9.888072 8.853125 8.484821 29 C 11.961975 11.113191 8.913047 7.937715 7.470622 30 C 10.597494 9.809864 7.586679 6.568781 6.139934 31 C 14.289507 13.516042 11.248580 10.248155 9.840718 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123561 5.452535 4.160390 2.760434 2.221624 35 H 7.487799 6.976920 6.342146 5.359617 3.797979 36 H 5.964515 4.904567 2.758846 2.181697 2.211475 37 H 9.279819 9.333726 7.032229 5.737962 5.863563 38 H 11.218085 10.984309 8.576771 7.390342 7.387658 39 H 13.432849 13.002696 10.603218 9.479044 9.310665 40 H 12.389243 11.395547 9.305741 8.417703 7.852811 41 H 9.921518 9.004403 6.888197 5.944426 5.410495 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901872 3.177171 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725795 4.038876 3.620610 2.644910 22 C 3.104069 4.127118 4.621825 4.560538 3.864021 23 C 4.749563 5.578039 6.285469 6.595032 6.128447 24 C 4.827642 5.531225 5.927197 6.117647 5.736737 25 C 6.067570 6.585377 6.785191 7.002206 6.782394 26 C 7.181501 7.699374 8.009379 8.322473 8.108995 27 C 8.371951 8.778212 8.951761 9.268456 9.156063 28 C 8.607313 8.896295 8.841121 9.080304 9.073104 29 C 7.711433 7.960788 7.756759 7.893877 7.915872 30 C 6.402142 6.756046 6.652917 6.765547 6.684025 31 C 9.965155 10.178224 10.037256 10.281078 10.346899 32 H 5.610207 6.297465 7.014720 6.626629 5.763084 33 H 5.521700 6.145516 6.050648 4.955803 3.930051 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351443 3.677941 2.713039 37 H 5.576290 6.349199 7.144603 7.560273 7.137606 38 H 7.277497 7.886007 8.378711 8.743489 8.450267 39 H 9.256180 9.672165 9.917130 10.284050 10.163965 40 H 8.173711 8.321206 7.930565 7.993086 8.107864 41 H 5.810711 6.126996 5.869628 5.857364 5.793995 42 H 4.299661 5.241497 5.259019 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127036 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050945 9.467982 10.897948 33 H 5.015755 6.466233 8.799929 8.613832 9.790028 34 H 2.970570 3.095097 4.331108 4.712708 6.045226 35 H 4.853020 5.237651 6.648659 6.199375 6.863604 36 H 1.085218 2.126520 4.476676 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841481 2.741016 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154675 5.889921 4.632301 3.404502 41 H 4.474339 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490847 6.216828 7.364719 43 H 3.071438 4.103666 6.084776 6.131387 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243899 13.624969 12.745119 11.370422 33 H 11.060640 12.184817 12.180464 11.044709 9.796923 34 H 7.015359 8.278888 8.687562 7.934759 6.606651 35 H 8.041326 8.861621 8.658162 7.583794 6.612788 36 H 6.244969 7.312049 7.310657 6.236723 4.949906 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609154 9.727351 9.769066 8.696807 7.431319 43 H 8.483093 9.704559 9.980971 9.093734 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469370 4.163579 0.000000 34 H 10.076764 5.522953 6.069677 0.000000 35 H 9.764790 8.052924 7.048877 4.189956 0.000000 36 H 8.628121 6.888607 4.887025 3.979842 5.095576 37 H 6.626176 9.743994 9.777930 5.031117 7.448055 38 H 4.584320 11.783612 11.265962 6.951146 8.482820 39 H 2.673876 14.058051 13.157516 9.082836 9.814630 40 H 2.675495 13.214898 11.231979 8.519289 7.681405 41 H 4.599064 10.739688 8.923910 6.167870 5.861604 42 H 11.075937 5.193387 2.573586 4.777060 6.232668 43 H 11.342307 4.808166 3.534779 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283910 0.000000 39 H 8.303451 4.712076 2.456257 0.000000 40 H 6.566175 6.320939 4.954723 4.299458 0.000000 41 H 4.166701 4.772106 4.293532 4.954555 2.478842 42 H 2.497739 7.499052 8.825645 10.684812 8.972514 43 H 3.210390 6.966721 8.492539 10.558839 9.547251 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2905045926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2564094156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31258.chk" B after Tr= -0.000043 0.000027 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2109 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2522 1764. Error on total polarization charges = 0.00591 SCF Done: E(RwB97XD) = -1754.30534074 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000232 0.000000108 2 9 -0.000000250 -0.000001716 0.000000047 3 9 -0.000001162 0.000000772 -0.000000095 4 8 0.000001024 0.000000364 0.000000142 5 1 0.000001087 0.000000573 0.000000053 6 7 -0.000000008 0.000001354 0.000000115 7 7 0.000000693 0.000001058 0.000000008 8 7 0.000000258 0.000001324 -0.000000013 9 7 0.000000079 -0.000000013 -0.000000034 10 7 -0.000000895 -0.000001122 -0.000000038 11 6 0.000000682 0.000001090 -0.000000151 12 6 -0.000000165 0.000001662 -0.000000159 13 6 0.000000266 0.000001386 0.000000056 14 6 0.000000278 0.000000447 0.000000000 15 6 -0.000000208 0.000000319 0.000000108 16 6 0.000000051 -0.000000707 -0.000000019 17 6 -0.000000442 -0.000001229 -0.000000002 18 6 -0.000001235 -0.000000839 -0.000000003 19 6 -0.000001392 -0.000000551 -0.000000045 20 6 -0.000000974 0.000000179 -0.000000131 21 6 0.000000007 0.000000534 -0.000000183 22 6 0.000000251 0.000000153 -0.000000014 23 6 0.000001027 -0.000000643 0.000000175 24 6 0.000000419 -0.000000360 0.000000026 25 6 0.000000222 -0.000000592 0.000000002 26 6 0.000000494 -0.000000831 0.000000127 27 6 0.000000352 -0.000001329 -0.000000097 28 6 -0.000000369 -0.000000751 0.000000022 29 6 -0.000000674 -0.000000447 -0.000000327 30 6 -0.000000390 -0.000000246 0.000000063 31 6 -0.000000634 -0.000000877 0.000000112 32 1 0.000000957 0.000000904 0.000000111 33 1 -0.000000671 0.000001746 -0.000000088 34 1 0.000000547 -0.000000619 0.000000051 35 1 -0.000001525 -0.000001436 -0.000000071 36 1 -0.000000420 0.000000708 -0.000000050 37 1 0.000001571 -0.000000760 0.000000070 38 1 0.000001153 -0.000000734 0.000000133 39 1 0.000000676 -0.000001115 0.000000058 40 1 -0.000001328 -0.000000484 -0.000000069 41 1 -0.000000898 -0.000000258 0.000000038 42 1 -0.000000300 0.000001527 -0.000000059 43 1 0.000000513 0.000001788 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000066 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.27D-12 DEPred=-3.40D-11 R=-6.69D-02 Trust test=-6.69D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00348 0.00426 0.00676 0.01082 0.01357 Eigenvalues --- 0.01383 0.01580 0.01639 0.01813 0.01842 Eigenvalues --- 0.01908 0.01963 0.02061 0.02094 0.02107 Eigenvalues --- 0.02142 0.02166 0.02168 0.02204 0.02213 Eigenvalues --- 0.02226 0.02254 0.02317 0.02385 0.02442 Eigenvalues --- 0.02500 0.02537 0.02641 0.02691 0.03200 Eigenvalues --- 0.03669 0.04489 0.05076 0.05547 0.05729 Eigenvalues --- 0.05910 0.06286 0.06789 0.07018 0.07475 Eigenvalues --- 0.08242 0.08896 0.09345 0.10633 0.12397 Eigenvalues --- 0.13250 0.15409 0.15855 0.15873 0.15999 Eigenvalues --- 0.16008 0.16025 0.16061 0.16108 0.16263 Eigenvalues --- 0.16874 0.17631 0.19532 0.21186 0.21503 Eigenvalues --- 0.22018 0.22633 0.22924 0.23711 0.23901 Eigenvalues --- 0.24092 0.24753 0.24856 0.24995 0.25042 Eigenvalues --- 0.25798 0.25989 0.26069 0.27268 0.28043 Eigenvalues --- 0.29695 0.30247 0.31097 0.32330 0.33205 Eigenvalues --- 0.33461 0.33900 0.34446 0.34981 0.35040 Eigenvalues --- 0.35217 0.35341 0.35400 0.35423 0.35460 Eigenvalues --- 0.35536 0.35627 0.35674 0.35924 0.36055 Eigenvalues --- 0.36106 0.36682 0.38230 0.41266 0.42566 Eigenvalues --- 0.42780 0.44286 0.44887 0.45907 0.46638 Eigenvalues --- 0.47626 0.47773 0.48429 0.49889 0.50518 Eigenvalues --- 0.52017 0.52417 0.52876 0.53496 0.54627 Eigenvalues --- 0.56141 0.56844 0.58374 0.60495 0.61862 Eigenvalues --- 0.64376 0.69157 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.53044003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47947880D-03 Quartic linear search produced a step of -0.58218. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00000 0.00000 0.00000 0.00000 3.29367 R2 3.24107 -0.00000 0.00000 -0.00000 -0.00000 3.24107 R3 2.53465 -0.00000 -0.00000 -0.00000 -0.00000 2.53465 R4 2.55313 -0.00000 -0.00000 -0.00000 -0.00000 2.55313 R5 1.84781 -0.00000 0.00000 0.00000 0.00000 1.84781 R6 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R7 2.55901 -0.00000 -0.00000 0.00000 -0.00000 2.55901 R8 2.49710 -0.00000 -0.00000 0.00000 -0.00000 2.49710 R9 2.56005 0.00000 -0.00000 -0.00000 -0.00000 2.56005 R10 2.49690 0.00000 0.00000 -0.00000 0.00000 2.49690 R11 2.53510 0.00000 0.00000 -0.00000 0.00000 2.53510 R12 2.74503 0.00000 0.00000 -0.00000 0.00000 2.74503 R13 2.45880 0.00000 -0.00000 -0.00000 -0.00000 2.45880 R14 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R15 2.19129 -0.00000 0.00000 0.00000 0.00000 2.19129 R16 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R20 2.06603 -0.00000 -0.00000 0.00000 -0.00000 2.06602 R21 2.95751 0.00000 -0.00000 -0.00000 -0.00000 2.95751 R22 2.78115 -0.00000 0.00000 -0.00000 0.00000 2.78115 R23 2.80193 -0.00000 0.00000 0.00000 0.00000 2.80193 R24 2.78276 -0.00000 0.00000 0.00000 0.00000 2.78276 R25 2.98896 -0.00000 -0.00000 -0.00000 -0.00000 2.98895 R26 2.54346 0.00000 -0.00000 0.00000 -0.00000 2.54346 R27 2.04471 -0.00000 -0.00000 0.00000 -0.00000 2.04471 R28 2.74373 0.00000 0.00000 0.00000 0.00000 2.74373 R29 2.54522 -0.00000 -0.00000 -0.00000 -0.00000 2.54522 R30 2.05634 -0.00000 -0.00000 0.00000 -0.00000 2.05634 R31 2.51854 -0.00000 -0.00000 -0.00000 -0.00000 2.51854 R32 2.79112 0.00000 0.00000 -0.00000 0.00000 2.79112 R33 2.05077 -0.00000 -0.00000 -0.00000 -0.00000 2.05077 R34 2.58374 0.00000 0.00000 -0.00000 0.00000 2.58374 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78886 0.00000 0.00000 0.00000 0.00000 2.78886 R37 2.64585 0.00000 0.00000 0.00000 0.00000 2.64585 R38 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R41 2.64443 0.00000 0.00000 -0.00000 0.00000 2.64443 R42 2.04853 0.00000 -0.00000 -0.00000 -0.00000 2.04853 R43 2.64337 0.00000 0.00000 -0.00000 0.00000 2.64337 R44 2.71316 0.00000 0.00000 -0.00000 -0.00000 2.71315 R45 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R47 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.86613 -0.00000 -0.00000 0.00000 -0.00000 1.86613 A3 1.79359 0.00000 0.00000 -0.00000 0.00000 1.79359 A4 1.79269 0.00000 0.00000 0.00000 0.00000 1.79269 A5 1.90889 -0.00000 -0.00000 -0.00000 -0.00000 1.90889 A6 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A7 2.27887 0.00000 -0.00000 -0.00000 -0.00000 2.27887 A8 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95040 A9 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A10 2.15763 0.00000 0.00000 -0.00000 0.00000 2.15763 A11 2.12361 -0.00000 -0.00000 0.00000 -0.00000 2.12361 A12 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A13 2.21135 0.00000 0.00000 -0.00000 0.00000 2.21135 A14 2.14420 0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92739 0.00000 0.00000 0.00000 0.00000 1.92740 A16 1.88733 -0.00000 -0.00000 -0.00000 -0.00000 1.88733 A17 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A18 1.95849 0.00000 -0.00000 -0.00000 -0.00000 1.95849 A19 1.87744 -0.00000 -0.00000 0.00000 -0.00000 1.87744 A20 1.90823 -0.00000 -0.00000 -0.00000 -0.00000 1.90823 A21 1.97408 -0.00000 0.00000 0.00000 0.00000 1.97408 A22 2.01180 0.00000 0.00000 0.00000 0.00000 2.01180 A23 2.00494 -0.00000 0.00000 0.00000 0.00000 2.00494 A24 2.11722 0.00000 -0.00000 -0.00000 -0.00000 2.11722 A25 2.10797 0.00000 -0.00000 -0.00000 -0.00000 2.10797 A26 2.03215 -0.00000 0.00000 -0.00000 0.00000 2.03215 A27 2.16542 0.00000 0.00000 0.00000 0.00000 2.16542 A28 1.94503 -0.00000 -0.00000 -0.00000 -0.00000 1.94503 A29 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07631 A30 2.09345 0.00000 0.00000 0.00000 0.00000 2.09346 A31 2.10019 0.00000 0.00000 -0.00000 0.00000 2.10019 A32 2.08081 0.00000 -0.00000 -0.00000 -0.00000 2.08081 A33 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.07638 -0.00000 -0.00000 0.00000 -0.00000 2.07638 A36 2.07971 0.00000 -0.00000 -0.00000 -0.00000 2.07971 A37 2.02418 -0.00000 -0.00000 -0.00000 -0.00000 2.02418 A38 2.06753 0.00000 0.00000 -0.00000 0.00000 2.06754 A39 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A40 2.14602 0.00000 0.00000 0.00000 0.00000 2.14602 A41 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 A42 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A43 2.08716 -0.00000 -0.00000 -0.00000 -0.00000 2.08716 A44 2.19229 -0.00000 -0.00000 0.00000 -0.00000 2.19229 A45 2.03011 0.00000 0.00000 -0.00000 0.00000 2.03011 A46 2.13671 -0.00000 -0.00000 -0.00000 -0.00000 2.13670 A47 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A48 1.94201 0.00000 0.00000 -0.00000 0.00000 1.94201 A49 1.99246 -0.00000 -0.00000 -0.00000 -0.00000 1.99246 A50 2.19627 -0.00000 -0.00000 0.00000 -0.00000 2.19627 A51 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A52 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A53 2.10337 0.00000 -0.00000 0.00000 -0.00000 2.10337 A54 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A55 1.99627 0.00000 -0.00000 -0.00000 -0.00000 1.99627 A56 2.07711 0.00000 -0.00000 -0.00000 -0.00000 2.07711 A57 2.20975 -0.00000 0.00000 0.00000 0.00000 2.20975 A58 2.11971 -0.00000 0.00000 0.00000 0.00000 2.11971 A59 2.08715 -0.00000 -0.00000 0.00000 -0.00000 2.08715 A60 2.07632 0.00000 -0.00000 -0.00000 -0.00000 2.07632 A61 2.10802 0.00000 0.00000 -0.00000 0.00000 2.10802 A62 2.10112 0.00000 0.00000 -0.00000 0.00000 2.10112 A63 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A64 2.08959 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A65 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A66 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A67 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A68 2.09311 0.00000 -0.00000 0.00000 -0.00000 2.09311 A69 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09524 A70 2.09033 -0.00000 -0.00000 0.00000 0.00000 2.09033 A71 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A72 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A73 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A74 2.07761 0.00000 0.00000 -0.00000 0.00000 2.07761 A75 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A76 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 A77 3.14168 -0.00000 -0.00000 0.00000 -0.00000 3.14168 D1 0.00873 0.00000 0.00000 -0.00000 0.00000 0.00873 D2 3.13630 0.00000 -0.00000 -0.00000 -0.00000 3.13630 D3 -0.00965 -0.00000 0.00000 0.00000 0.00000 -0.00965 D4 3.12079 -0.00000 0.00000 0.00000 0.00000 3.12079 D5 -0.84502 -0.00000 -0.00000 0.00000 -0.00000 -0.84502 D6 1.69796 0.00000 -0.00000 0.00000 -0.00000 1.69796 D7 2.92142 -0.00000 -0.00000 0.00000 -0.00000 2.92142 D8 -0.00839 0.00000 0.00000 -0.00000 0.00000 -0.00839 D9 3.13387 -0.00000 -0.00000 0.00000 -0.00000 3.13387 D10 0.00776 0.00000 -0.00000 -0.00000 -0.00000 0.00776 D11 -3.12830 -0.00000 -0.00000 0.00000 -0.00000 -3.12830 D12 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D13 3.12067 0.00000 0.00000 0.00000 0.00000 3.12068 D14 0.00546 -0.00000 -0.00000 0.00000 -0.00000 0.00546 D15 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D16 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D17 3.13129 0.00000 0.00000 -0.00000 0.00000 3.13129 D18 -3.12304 -0.00000 -0.00000 -0.00000 -0.00000 -3.12305 D19 0.01326 0.00000 -0.00000 -0.00000 -0.00000 0.01326 D20 -0.84810 0.00000 0.00001 0.00000 0.00001 -0.84809 D21 -2.99713 0.00000 0.00001 0.00000 0.00001 -2.99712 D22 1.21205 0.00000 0.00001 0.00000 0.00001 1.21206 D23 2.26781 0.00000 0.00001 0.00000 0.00001 2.26782 D24 0.11878 0.00000 0.00001 0.00000 0.00001 0.11879 D25 -1.95523 0.00000 0.00001 0.00000 0.00001 -1.95522 D26 -0.00520 -0.00000 -0.00000 0.00000 -0.00000 -0.00520 D27 -3.13367 -0.00000 0.00000 0.00000 0.00000 -3.13367 D28 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D29 -3.13415 0.00000 0.00000 -0.00000 0.00000 -3.13415 D30 1.16564 0.00000 -0.00000 -0.00000 -0.00000 1.16563 D31 -1.33691 -0.00000 -0.00000 -0.00000 -0.00001 -1.33691 D32 -2.64177 -0.00000 -0.00000 -0.00000 -0.00000 -2.64177 D33 -3.01048 0.00000 -0.00000 -0.00000 -0.00000 -3.01049 D34 0.77016 0.00000 -0.00000 -0.00000 -0.00001 0.77015 D35 -0.53471 0.00000 -0.00000 -0.00000 -0.00000 -0.53471 D36 -0.91100 0.00000 -0.00000 -0.00000 -0.00000 -0.91101 D37 2.86964 -0.00000 -0.00001 -0.00000 -0.00001 2.86963 D38 1.56477 -0.00000 -0.00000 -0.00000 -0.00001 1.56477 D39 -0.03782 0.00000 0.00000 0.00000 0.00000 -0.03781 D40 -2.58597 0.00000 0.00000 0.00000 0.00000 -2.58597 D41 2.45197 0.00000 0.00001 0.00000 0.00001 2.45197 D42 -0.09619 0.00000 0.00001 0.00000 0.00001 -0.09618 D43 0.07608 -0.00000 -0.00000 -0.00000 -0.00000 0.07608 D44 2.66664 -0.00000 -0.00000 -0.00000 -0.00000 2.66663 D45 -2.38878 0.00000 -0.00000 -0.00000 -0.00000 -2.38879 D46 0.20177 0.00000 -0.00000 -0.00000 -0.00000 0.20177 D47 -2.91248 -0.00000 -0.00001 -0.00000 -0.00001 -2.91249 D48 0.24615 -0.00000 -0.00000 -0.00000 -0.00000 0.24614 D49 -0.29181 -0.00000 -0.00001 -0.00000 -0.00001 -0.29181 D50 2.86682 0.00000 -0.00000 -0.00000 -0.00000 2.86682 D51 2.25873 -0.00000 -0.00001 -0.00000 -0.00001 2.25873 D52 -0.86582 0.00000 -0.00000 -0.00000 -0.00000 -0.86583 D53 0.08922 0.00000 0.00001 0.00000 0.00001 0.08923 D54 3.10436 0.00000 0.00001 0.00000 0.00001 3.10437 D55 -2.48433 0.00000 0.00001 0.00000 0.00001 -2.48432 D56 0.53081 0.00000 0.00000 0.00000 0.00001 0.53082 D57 1.25486 0.00000 0.00001 0.00000 0.00001 1.25487 D58 -2.01319 0.00000 0.00001 0.00000 0.00001 -2.01318 D59 -0.21482 0.00000 0.00000 -0.00000 0.00000 -0.21482 D60 -2.55933 0.00000 0.00000 -0.00000 0.00000 -2.55933 D61 2.28504 0.00000 0.00000 -0.00000 0.00000 2.28504 D62 -0.05947 0.00000 0.00000 -0.00000 -0.00000 -0.05947 D63 3.13489 0.00000 0.00000 -0.00000 0.00000 3.13489 D64 -0.20088 0.00000 0.00000 0.00000 0.00000 -0.20088 D65 -0.02395 -0.00000 -0.00000 -0.00000 -0.00000 -0.02395 D66 2.92347 -0.00000 -0.00000 0.00000 -0.00000 2.92347 D67 -2.82826 -0.00000 0.00000 0.00000 0.00000 -2.82826 D68 0.50638 -0.00000 0.00000 0.00000 0.00000 0.50638 D69 0.50363 -0.00000 0.00000 -0.00000 0.00000 0.50363 D70 -2.44492 -0.00000 0.00000 0.00000 0.00000 -2.44492 D71 -0.26877 -0.00000 -0.00000 0.00000 -0.00000 -0.26877 D72 2.66662 -0.00000 -0.00000 0.00000 -0.00000 2.66662 D73 2.75176 0.00000 -0.00001 -0.00000 -0.00001 2.75176 D74 -0.25906 0.00000 -0.00000 -0.00000 -0.00000 -0.25906 D75 -0.08226 0.00000 0.00002 0.00000 0.00002 -0.08224 D76 3.04456 0.00000 0.00002 0.00000 0.00002 3.04458 D77 1.24678 0.00000 0.00002 0.00000 0.00002 1.24680 D78 -1.90957 0.00000 0.00002 0.00000 0.00002 -1.90956 D79 -2.69608 0.00000 0.00002 0.00000 0.00002 -2.69606 D80 0.43074 0.00000 0.00002 0.00000 0.00002 0.43076 D81 0.00909 -0.00000 -0.00000 0.00000 -0.00000 0.00909 D82 3.13978 -0.00000 -0.00000 0.00000 -0.00000 3.13978 D83 -3.12018 -0.00000 -0.00000 -0.00000 -0.00000 -3.12018 D84 0.01051 -0.00000 -0.00000 0.00000 -0.00000 0.01051 D85 -2.95240 -0.00000 -0.00001 -0.00000 -0.00002 -2.95242 D86 0.18991 -0.00000 -0.00001 -0.00000 -0.00002 0.18989 D87 0.20055 -0.00000 -0.00001 -0.00000 -0.00002 0.20053 D88 -2.94033 -0.00000 -0.00001 -0.00000 -0.00002 -2.94034 D89 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D90 0.02278 0.00000 0.00000 -0.00000 -0.00000 0.02278 D91 0.00906 0.00000 -0.00000 -0.00000 -0.00000 0.00906 D92 -3.11952 -0.00000 -0.00000 -0.00000 -0.00000 -3.11952 D93 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D94 -0.00704 -0.00000 -0.00000 0.00000 0.00000 -0.00704 D95 -0.00715 -0.00000 -0.00000 0.00000 0.00000 -0.00715 D96 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D99 3.12401 0.00000 0.00000 -0.00000 0.00000 3.12401 D100 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D101 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13373 0.00000 0.00000 0.00000 0.00000 3.13373 D104 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D105 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D106 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D107 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D110 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00188 -0.00000 -0.00000 0.00000 -0.00000 0.00188 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 0.000020 0.000004 NO Predicted change in Energy=-1.316475D-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) 1.7429 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7151 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3413 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3511 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9778 -DE/DX = 0.0 ! ! R6 R(4,14) 1.377 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3542 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3214 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3213 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3415 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4526 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3011 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3767 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0801 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5177 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0867 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.565 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4717 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4827 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4726 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5817 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3459 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3469 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3328 -DE/DX = 0.0 ! ! R32 R(21,22) 1.477 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3673 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4758 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4001 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3996 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3994 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3988 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4357 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9807 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9211 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7649 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7134 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3715 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0456 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.5697 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7498 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.703 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.623 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.674 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.445 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7008 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8534 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4316 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1363 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1176 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2132 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5692 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3333 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1064 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.2676 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8748 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3078 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7777 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4334 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0693 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4421 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.964 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9462 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3321 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2214 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4392 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9479 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9675 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1586 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.9767 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.461 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.5347 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.9581 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.3456 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.6566 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.5855 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6087 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.3168 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.4242 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6596 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.2692 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1597 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8371 -DE/DX = 0.0 ! ! A51 A(9,22,21) 119.9984 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7281 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.5143 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7539 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.378 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0097 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.6095 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4506 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5848 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9646 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7806 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3852 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8301 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7245 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3487 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9258 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.0249 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9262 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0486 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.767 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9072 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3257 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7365 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0383 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2252 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9649 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.005 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.6969 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5531 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8079 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.416 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 97.2861 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 167.3851 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4804 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5576 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4445 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.2382 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0136 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.8015 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3128 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7244 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2877 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4095 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.9374 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.7598 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.592 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.7223 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.4457 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.9364 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.806 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.026 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2977 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.5459 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1472 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.5736 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 66.786 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -76.5994 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -151.3625 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.4883 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 44.1263 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -30.6368 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.1969 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 164.4177 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 89.6546 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1665 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.1652 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4878 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.5108 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.3589 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.7868 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.8674 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5605 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -166.8733 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 14.1029 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.7196 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.2566 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 129.4155 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.6083 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.1124 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 177.867 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.3411 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.4135 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.8987 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -115.3467 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.3083 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.6388 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.9232 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.4073 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6161 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.5093 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3721 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5025 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.0475 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.0134 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.8556 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -140.0834 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.3993 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.786 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.664 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.8433 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -4.7121 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 174.4418 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.4366 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -109.4095 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.473 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.6809 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5209 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.896 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.7732 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.602 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1612 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.88 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4896 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.4693 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4402 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.3054 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5189 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7354 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5504 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.4034 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4095 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6367 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2732 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9089 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 178.9925 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6432 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0878 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8833 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5494 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2461 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1954 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9019 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9906 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1067 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0567 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) -179.9901 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8456 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.1077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678133 5.265798 7.283553 2 9 0 -1.111007 8.029988 3.892716 3 9 0 3.897589 9.709778 3.962320 4 8 0 3.114815 5.645537 4.846769 5 1 0 3.305232 5.419890 3.914592 6 7 0 5.271701 7.433087 0.934591 7 7 0 4.407542 6.016286 2.458086 8 7 0 4.979580 7.079155 3.073190 9 7 0 2.051270 7.512396 8.467071 10 7 0 -0.486725 9.388446 15.400612 11 6 0 4.606387 6.279130 1.178551 12 6 0 5.483538 7.910211 2.148510 13 6 0 4.950063 7.183759 4.521728 14 6 0 3.545539 6.938750 5.042113 15 6 0 2.435109 8.036278 4.933700 16 6 0 1.072688 7.564826 4.587301 17 6 0 0.123247 8.443629 4.216050 18 6 0 0.363696 9.863852 4.398301 19 6 0 1.651377 10.255466 4.347514 20 6 0 2.672403 9.404200 4.442836 21 6 0 3.087059 7.561467 6.294307 22 6 0 2.307734 6.889525 7.353864 23 6 0 1.028102 5.482515 8.855830 24 6 0 1.325775 6.727934 9.335110 25 6 0 0.937903 7.282069 10.646781 26 6 0 0.400855 6.469994 11.652989 27 6 0 0.030719 7.006952 12.875404 28 6 0 0.199865 8.375811 13.111756 29 6 0 0.742321 9.196078 12.116981 30 6 0 1.107100 8.648736 10.896927 31 6 0 -0.179886 8.936366 14.377819 32 1 0 4.258767 5.613529 0.402119 33 1 0 5.981524 8.834249 2.400735 34 1 0 0.846885 6.508613 4.651930 35 1 0 -0.458181 10.489134 4.741296 36 1 0 3.722767 8.338685 6.706018 37 1 0 0.461452 4.693832 9.328482 38 1 0 0.278795 5.404577 11.491287 39 1 0 -0.383032 6.371466 13.650063 40 1 0 0.873997 10.256031 12.302708 41 1 0 1.528080 9.277146 10.121282 42 1 0 5.324954 8.165706 4.797674 43 1 0 5.599270 6.415120 4.949532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188239 0.000000 3 F 5.975411 5.283236 0.000000 4 O 2.854150 4.945038 4.232380 0.000000 5 H 3.744474 5.129937 4.330856 0.977819 0.000000 6 N 7.610531 7.060153 4.029720 4.811718 4.098825 7 N 5.594464 6.047110 4.020529 2.741241 1.921506 8 N 5.649333 6.218598 2.980173 2.945877 2.502910 9 N 2.566544 5.585035 5.341364 4.209854 5.164887 10 N 9.357857 11.604603 12.253979 11.762825 12.730162 11 C 6.846354 6.566642 4.474495 4.010244 3.149162 12 C 6.916841 6.822362 3.007255 4.245020 3.750435 13 C 4.691670 6.152100 2.793101 2.416591 2.487030 14 C 3.363038 4.918876 2.994744 1.376983 1.906827 15 C 3.710846 3.695758 2.425496 2.487007 2.939589 16 C 3.594700 2.338236 3.601596 2.814477 3.168208 17 C 4.682505 1.341278 3.989132 4.144467 4.399875 18 C 5.585206 2.406954 3.564017 5.056082 5.351206 19 C 5.789458 3.576361 2.343421 4.862340 5.128884 20 C 5.117090 4.062670 1.351057 3.806106 4.068691 21 C 2.869455 4.859106 3.272670 2.401442 3.208893 22 C 1.742937 4.996799 4.688715 2.912801 3.870842 23 C 1.715099 5.974773 7.074614 4.522557 5.441055 24 C 2.543793 6.103515 6.661269 4.951510 5.917029 25 C 3.990563 7.097521 7.702957 6.407599 7.375251 26 C 4.708875 8.058607 9.048190 7.373597 8.331921 27 C 6.083945 9.112564 10.084693 8.707702 9.671470 28 C 6.769447 9.318191 9.958154 9.179398 10.147344 29 C 6.299593 8.510766 8.758888 8.431551 9.386549 30 C 4.982652 7.373047 7.549929 7.046597 8.000639 31 C 8.200849 10.565316 11.211896 10.607805 11.575438 32 H 7.357630 6.845292 5.439185 4.589616 3.644749 33 H 7.422595 7.292245 2.747341 4.936495 4.594796 34 H 3.026715 2.593131 4.475469 2.434414 2.787912 35 H 6.189519 2.682102 4.492987 6.019789 6.367413 36 H 3.735868 5.601369 3.072188 3.328581 4.060265 37 H 2.447283 6.568875 8.109406 5.294509 6.158283 38 H 4.436489 8.158592 9.397648 7.228464 8.158790 39 H 6.782577 9.924034 11.104973 9.500520 10.454098 40 H 7.123270 8.923199 8.888339 9.048146 9.982968 41 H 4.915907 6.878606 6.613212 6.597485 7.520618 42 H 5.280943 6.500690 2.262598 3.352369 3.521167 43 H 4.705731 6.982297 3.837327 2.602947 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252805 0.000000 8 N 2.187283 1.354722 0.000000 9 N 8.192418 6.625576 6.152775 0.000000 10 N 15.692312 14.241990 13.681325 7.618069 0.000000 11 C 1.354169 1.321301 2.090208 7.821259 15.423186 12 C 1.321408 2.200126 1.341515 7.201592 14.609841 13 C 3.610147 2.432270 1.452609 4.906805 12.359993 14 C 4.482827 2.875967 2.439845 3.780508 11.382384 15 C 4.939936 3.754934 3.294225 3.592560 10.950877 16 C 5.566988 4.248857 4.218082 4.001622 11.076328 17 C 6.188356 5.228539 5.172223 4.759794 11.240960 18 C 6.480310 5.909390 5.551292 4.993209 11.045365 19 C 5.720194 5.397873 4.773865 4.965389 11.291332 20 C 4.790555 4.292773 3.550328 4.489899 11.404087 21 C 5.789274 4.341411 3.766942 2.407523 9.951612 22 C 7.091377 5.398183 5.049642 1.301142 8.877148 23 C 9.195591 7.255112 7.183479 2.306171 7.770789 24 C 9.307861 7.569490 7.258463 1.376669 6.866863 25 C 10.636317 8.983058 8.586944 2.458409 5.391224 26 C 11.812567 10.040200 9.744164 3.736381 4.832167 27 C 13.047317 11.342773 10.980885 4.875603 3.509407 28 C 13.224810 11.694981 11.193739 5.074080 2.595322 29 C 12.193001 10.809217 10.209108 4.227290 3.511380 30 C 10.865995 9.435928 8.869642 2.843752 4.834318 31 C 14.584239 13.101580 12.564393 6.476318 1.159582 32 H 2.149500 2.100321 3.130855 8.574508 16.177902 33 H 2.148647 3.228254 2.129892 7.348103 14.530732 34 H 5.852543 4.211130 4.460617 4.124733 11.207414 35 H 7.527415 6.992473 6.631725 5.388850 10.716032 36 H 6.043895 4.889517 4.045173 2.564754 9.716882 37 H 10.054821 8.032612 8.076628 3.348709 7.733641 38 H 11.852755 9.950852 9.786008 4.090288 5.633831 39 H 13.956585 12.179330 11.879758 5.838746 3.489605 40 H 12.511710 11.286184 10.589256 4.860619 3.493033 41 H 10.090121 8.811872 8.149823 2.474770 5.651827 42 H 3.932299 3.306860 2.067297 4.960675 12.152901 43 H 4.154913 2.790445 2.084614 5.115212 12.454119 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480416 2.538600 0.000000 14 C 4.060494 3.615593 1.517734 0.000000 15 C 4.680082 4.131114 2.687286 1.565049 0.000000 16 C 5.075394 5.051989 3.896608 2.591104 1.482717 17 C 5.831809 5.769920 4.997886 3.828724 2.454722 18 C 6.420082 5.923770 5.313464 4.369765 2.813793 19 C 5.880957 5.002130 4.510772 3.882129 2.425416 20 C 4.915477 3.924082 3.181873 2.683271 1.472572 21 C 5.488507 4.801288 2.599132 1.471723 1.581688 22 C 6.617468 6.182495 3.884517 2.622742 2.681130 23 C 8.507605 8.410277 6.087730 4.796097 4.887175 24 C 8.803028 8.386417 6.042507 4.837522 4.723853 25 C 10.203482 9.658052 7.322798 6.191117 5.953969 26 C 11.288790 10.873960 8.488795 7.335697 7.193071 27 C 12.581050 12.067119 9.696139 8.585980 8.361295 28 C 12.892436 12.178947 9.888072 8.853125 8.484821 29 C 11.961975 11.113191 8.913047 7.937715 7.470622 30 C 10.597494 9.809864 7.586679 6.568781 6.139934 31 C 14.289507 13.516042 11.248580 10.248155 9.840718 32 H 1.080144 3.134436 4.462588 4.877956 5.452585 33 H 3.148550 1.079562 2.878652 4.062488 4.430545 34 H 5.123561 5.452535 4.160390 2.760434 2.221624 35 H 7.487799 6.976920 6.342146 5.359617 3.797979 36 H 5.964515 4.904567 2.758846 2.181697 2.211475 37 H 9.279819 9.333726 7.032229 5.737962 5.863563 38 H 11.218085 10.984309 8.576771 7.390342 7.387658 39 H 13.432849 13.002696 10.603218 9.479044 9.310665 40 H 12.389243 11.395547 9.305741 8.417703 7.852811 41 H 9.921518 9.004403 6.888197 5.944426 5.410495 42 H 4.144099 2.666177 1.086697 2.175199 2.895939 43 H 3.901872 3.177171 1.093293 2.121454 3.555323 16 17 18 19 20 16 C 0.000000 17 C 1.345942 0.000000 18 C 2.413278 1.451918 0.000000 19 C 2.762593 2.373861 1.346871 0.000000 20 C 2.441978 2.733556 2.354441 1.332755 0.000000 21 C 2.640373 3.725795 4.038876 3.620610 2.644910 22 C 3.104069 4.127118 4.621825 4.560538 3.864021 23 C 4.749563 5.578039 6.285469 6.595032 6.128447 24 C 4.827642 5.531225 5.927197 6.117647 5.736737 25 C 6.067570 6.585377 6.785191 7.002206 6.782394 26 C 7.181501 7.699374 8.009379 8.322473 8.108995 27 C 8.371951 8.778212 8.951761 9.268456 9.156063 28 C 8.607313 8.896295 8.841121 9.080304 9.073104 29 C 7.711433 7.960788 7.756759 7.893877 7.915872 30 C 6.402142 6.756046 6.652917 6.765547 6.684025 31 C 9.965155 10.178224 10.037256 10.281078 10.346899 32 H 5.610207 6.297465 7.014720 6.626629 5.763084 33 H 5.521700 6.145516 6.050648 4.955803 3.930051 34 H 1.082012 2.111381 3.399328 3.844318 3.429382 35 H 3.304368 2.190441 1.088166 2.158680 3.326668 36 H 3.480048 4.378071 4.351443 3.677941 2.713039 37 H 5.576290 6.349199 7.144603 7.560273 7.137606 38 H 7.277497 7.886007 8.378711 8.743489 8.450267 39 H 9.256180 9.672165 9.917130 10.284050 10.163965 40 H 8.173711 8.321206 7.930565 7.993086 8.107864 41 H 5.810711 6.126996 5.869628 5.857364 5.793995 42 H 4.299661 5.241497 5.259019 4.250284 2.948865 43 H 4.684333 5.885547 6.293555 5.540446 4.214011 21 22 23 24 25 21 C 0.000000 22 C 1.476995 0.000000 23 C 3.888798 2.423435 0.000000 24 C 3.611562 2.217136 1.367255 0.000000 25 C 4.862197 3.588012 2.540479 1.475802 0.000000 26 C 6.092821 4.721723 3.031938 2.508899 1.400121 27 C 7.277330 5.973775 4.413123 3.780040 2.421865 28 C 7.448266 6.309159 5.212489 4.271561 2.795903 29 C 6.486392 5.518876 4.950488 3.764434 2.421399 30 C 5.127036 4.133962 3.767926 2.485271 1.399635 31 C 8.826463 7.727468 6.624250 5.707286 4.231643 32 H 6.315477 7.332221 9.050945 9.467982 10.897948 33 H 5.015755 6.466233 8.799929 8.613832 9.790028 34 H 2.970570 3.095097 4.331108 4.712708 6.045226 35 H 4.853020 5.237651 6.648659 6.199375 6.863604 36 H 1.085218 2.126520 4.476676 3.905409 4.939790 37 H 4.931872 3.482663 1.080052 2.210128 2.943448 38 H 6.288650 4.841481 2.741016 2.737981 2.161617 39 H 8.219780 6.866639 5.076041 4.654665 3.404962 40 H 6.946884 6.154675 5.889921 4.632301 3.404502 41 H 4.474339 3.737272 4.031200 2.675347 2.145878 42 H 2.759201 4.155281 6.490847 6.216828 7.364719 43 H 3.071438 4.103666 6.084776 6.131387 7.412057 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408430 1.399374 0.000000 29 C 2.786292 2.423604 1.398812 0.000000 30 C 2.411913 2.787188 2.408948 1.386066 0.000000 31 C 3.720881 2.454434 1.435740 2.455465 3.722321 32 H 11.924727 13.243899 13.624969 12.745119 11.370422 33 H 11.060640 12.184817 12.180464 11.044709 9.796923 34 H 7.015359 8.278888 8.687562 7.934759 6.606651 35 H 8.041326 8.861621 8.658162 7.583794 6.612788 36 H 6.244969 7.312049 7.310657 6.236723 4.949906 37 H 2.926047 4.256372 5.285693 5.303285 4.303271 38 H 1.084509 2.131883 3.385318 3.870637 3.400576 39 H 2.147671 1.084034 2.155677 3.405172 3.871202 40 H 3.870410 3.405234 2.155051 1.084128 2.148012 41 H 3.390703 3.870537 3.394038 2.146346 1.083397 42 H 8.609154 9.727351 9.769066 8.696807 7.431319 43 H 8.483093 9.704559 9.980971 9.093734 7.780754 31 32 33 34 35 31 C 0.000000 32 H 15.035395 0.000000 33 H 13.469370 4.163579 0.000000 34 H 10.076764 5.522953 6.069677 0.000000 35 H 9.764790 8.052924 7.048877 4.189956 0.000000 36 H 8.628121 6.888607 4.887025 3.979842 5.095576 37 H 6.626176 9.743994 9.777930 5.031117 7.448055 38 H 4.584320 11.783612 11.265962 6.951146 8.482820 39 H 2.673876 14.058051 13.157516 9.082836 9.814630 40 H 2.675495 13.214898 11.231979 8.519289 7.681405 41 H 4.599064 10.739688 8.923910 6.167870 5.861604 42 H 11.075937 5.193387 2.573586 4.777060 6.232668 43 H 11.342307 4.808166 3.534779 4.762612 7.302990 36 37 38 39 40 36 H 0.000000 37 H 5.549635 0.000000 38 H 6.585495 2.283910 0.000000 39 H 8.303451 4.712076 2.456257 0.000000 40 H 6.566175 6.320939 4.954723 4.299458 0.000000 41 H 4.166701 4.772106 4.293532 4.954555 2.478842 42 H 2.497739 7.499052 8.825645 10.684812 8.972514 43 H 3.210390 6.966721 8.492539 10.558839 9.547251 41 42 43 41 H 0.000000 42 H 6.632674 0.000000 43 H 7.177241 1.778443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3241863 0.0642007 0.0618377 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09667 -24.85755 -24.84529 -19.30790 -14.56533 Alpha occ. eigenvalues -- -14.50269 -14.47064 -14.46046 -14.45964 -10.41739 Alpha occ. eigenvalues -- -10.41081 -10.39968 -10.39285 -10.38482 -10.37788 Alpha occ. eigenvalues -- -10.36605 -10.36527 -10.36226 -10.35589 -10.35363 Alpha occ. eigenvalues -- -10.34853 -10.34618 -10.34105 -10.33967 -10.33221 Alpha occ. eigenvalues -- -10.33080 -10.32861 -10.32545 -10.32022 -10.29452 Alpha occ. eigenvalues -- -8.11535 -6.06454 -6.06072 -6.05766 -1.34331 Alpha occ. eigenvalues -- -1.33459 -1.21054 -1.17792 -1.09066 -1.02902 Alpha occ. eigenvalues -- -1.01496 -1.01309 -0.98489 -0.96705 -0.95345 Alpha occ. eigenvalues -- -0.91748 -0.91068 -0.87082 -0.86801 -0.86031 Alpha occ. eigenvalues -- -0.85378 -0.82243 -0.76301 -0.74833 -0.74364 Alpha occ. eigenvalues -- -0.72599 -0.72332 -0.71804 -0.70862 -0.68027 Alpha occ. eigenvalues -- -0.66664 -0.65710 -0.65590 -0.64639 -0.63416 Alpha occ. eigenvalues -- -0.63122 -0.61394 -0.60561 -0.59006 -0.58531 Alpha occ. eigenvalues -- -0.57738 -0.56884 -0.56251 -0.55940 -0.55558 Alpha occ. eigenvalues -- -0.54530 -0.53795 -0.53450 -0.52884 -0.52851 Alpha occ. eigenvalues -- -0.52548 -0.51469 -0.50807 -0.49849 -0.49742 Alpha occ. eigenvalues -- -0.49373 -0.47768 -0.46924 -0.46816 -0.46032 Alpha occ. eigenvalues -- -0.45882 -0.45239 -0.44541 -0.44037 -0.41955 Alpha occ. eigenvalues -- -0.41917 -0.41258 -0.38977 -0.38280 -0.38180 Alpha occ. eigenvalues -- -0.37730 -0.37023 -0.36616 -0.35630 -0.35149 Alpha occ. eigenvalues -- -0.33022 -0.31046 -0.29336 Alpha virt. eigenvalues -- -0.03576 -0.00214 0.03222 0.05067 0.06137 Alpha virt. eigenvalues -- 0.08082 0.09372 0.10807 0.10973 0.11316 Alpha virt. eigenvalues -- 0.12936 0.14626 0.16017 0.17161 0.18124 Alpha virt. eigenvalues -- 0.18229 0.18962 0.19917 0.20494 0.20879 Alpha virt. eigenvalues -- 0.21217 0.22165 0.22747 0.23576 0.23789 Alpha virt. eigenvalues -- 0.24168 0.24987 0.25671 0.26007 0.26797 Alpha virt. eigenvalues -- 0.27307 0.27709 0.28068 0.28842 0.30688 Alpha virt. eigenvalues -- 0.30802 0.31804 0.32111 0.32474 0.33010 Alpha virt. eigenvalues -- 0.34496 0.35330 0.36965 0.37457 0.37918 Alpha virt. eigenvalues -- 0.39709 0.40172 0.40526 0.42227 0.42927 Alpha virt. eigenvalues -- 0.43299 0.44470 0.45671 0.47029 0.47545 Alpha virt. eigenvalues -- 0.48367 0.49660 0.50939 0.52786 0.54112 Alpha virt. eigenvalues -- 0.55141 0.55908 0.57006 0.57594 0.57729 Alpha virt. eigenvalues -- 0.58394 0.58903 0.59440 0.60208 0.60704 Alpha virt. eigenvalues -- 0.61483 0.61858 0.62064 0.62649 0.62785 Alpha virt. eigenvalues -- 0.63330 0.63672 0.63944 0.64947 0.65355 Alpha virt. eigenvalues -- 0.65893 0.66143 0.66591 0.67035 0.67696 Alpha virt. eigenvalues -- 0.67931 0.68145 0.68384 0.69631 0.70343 Alpha virt. eigenvalues -- 0.70973 0.71065 0.72396 0.72731 0.73314 Alpha virt. eigenvalues -- 0.73849 0.74044 0.74232 0.74725 0.75671 Alpha virt. eigenvalues -- 0.76000 0.76725 0.77506 0.78695 0.79105 Alpha virt. eigenvalues -- 0.79817 0.80642 0.81512 0.82167 0.83524 Alpha virt. eigenvalues -- 0.83833 0.84389 0.85468 0.85989 0.86119 Alpha virt. eigenvalues -- 0.86529 0.87352 0.87574 0.87741 0.89409 Alpha virt. eigenvalues -- 0.89925 0.90605 0.90760 0.91299 0.91796 Alpha virt. eigenvalues -- 0.92235 0.92558 0.93072 0.93571 0.94143 Alpha virt. eigenvalues -- 0.94346 0.95220 0.95692 0.96211 0.96824 Alpha virt. eigenvalues -- 0.97263 0.98655 0.99036 0.99341 1.00596 Alpha virt. eigenvalues -- 1.01171 1.01792 1.02680 1.03814 1.04712 Alpha virt. eigenvalues -- 1.06157 1.06917 1.07529 1.08104 1.08379 Alpha virt. eigenvalues -- 1.09440 1.10666 1.11158 1.12008 1.12880 Alpha virt. eigenvalues -- 1.15394 1.17716 1.18787 1.18910 1.19178 Alpha virt. eigenvalues -- 1.21726 1.22671 1.23182 1.25043 1.26233 Alpha virt. eigenvalues -- 1.27305 1.27676 1.28497 1.28929 1.30260 Alpha virt. eigenvalues -- 1.30980 1.31495 1.32586 1.33232 1.35338 Alpha virt. eigenvalues -- 1.36665 1.37391 1.39203 1.39668 1.40039 Alpha virt. eigenvalues -- 1.41286 1.42529 1.42651 1.43082 1.44075 Alpha virt. eigenvalues -- 1.45160 1.45302 1.45825 1.45956 1.47562 Alpha virt. eigenvalues -- 1.48032 1.49164 1.49532 1.50230 1.50937 Alpha virt. eigenvalues -- 1.51195 1.52887 1.53428 1.55053 1.56282 Alpha virt. eigenvalues -- 1.56836 1.57702 1.59159 1.59543 1.60093 Alpha virt. eigenvalues -- 1.60496 1.60922 1.61364 1.62738 1.64340 Alpha virt. eigenvalues -- 1.66062 1.69206 1.70804 1.72830 1.73466 Alpha virt. eigenvalues -- 1.73673 1.74741 1.76532 1.79151 1.79927 Alpha virt. eigenvalues -- 1.80228 1.81500 1.83106 1.83672 1.85235 Alpha virt. eigenvalues -- 1.85839 1.86680 1.88020 1.88299 1.88636 Alpha virt. eigenvalues -- 1.89091 1.89965 1.90700 1.91076 1.93070 Alpha virt. eigenvalues -- 1.94582 1.94810 1.95653 1.96261 1.97597 Alpha virt. eigenvalues -- 1.97994 1.99633 1.99742 2.00454 2.01153 Alpha virt. eigenvalues -- 2.02103 2.02132 2.02595 2.03520 2.04721 Alpha virt. eigenvalues -- 2.04865 2.05182 2.05944 2.06448 2.07515 Alpha virt. eigenvalues -- 2.08373 2.09034 2.09521 2.10405 2.11530 Alpha virt. eigenvalues -- 2.12353 2.13972 2.14728 2.14942 2.16418 Alpha virt. eigenvalues -- 2.17881 2.18492 2.19239 2.19762 2.20183 Alpha virt. eigenvalues -- 2.21755 2.23057 2.23661 2.25552 2.25883 Alpha virt. eigenvalues -- 2.27624 2.27966 2.29233 2.30672 2.31998 Alpha virt. eigenvalues -- 2.33492 2.34518 2.35363 2.35944 2.36189 Alpha virt. eigenvalues -- 2.36895 2.37937 2.38249 2.38293 2.40451 Alpha virt. eigenvalues -- 2.41648 2.43696 2.44072 2.45220 2.46224 Alpha virt. eigenvalues -- 2.46962 2.47618 2.48402 2.49001 2.49594 Alpha virt. eigenvalues -- 2.50484 2.52374 2.53068 2.53512 2.55104 Alpha virt. eigenvalues -- 2.55606 2.56358 2.56989 2.57626 2.57864 Alpha virt. eigenvalues -- 2.58542 2.61094 2.61527 2.61961 2.64226 Alpha virt. eigenvalues -- 2.64968 2.65846 2.66676 2.67228 2.67369 Alpha virt. eigenvalues -- 2.67906 2.68833 2.70134 2.70229 2.70664 Alpha virt. eigenvalues -- 2.71792 2.72273 2.73052 2.74760 2.75347 Alpha virt. eigenvalues -- 2.75572 2.76890 2.78039 2.78352 2.81470 Alpha virt. eigenvalues -- 2.82054 2.83738 2.84974 2.85693 2.87188 Alpha virt. eigenvalues -- 2.88525 2.91377 2.91487 2.92104 2.93627 Alpha virt. eigenvalues -- 2.94247 2.95330 2.97320 2.98172 3.00778 Alpha virt. eigenvalues -- 3.02940 3.04663 3.05390 3.10302 3.12211 Alpha virt. eigenvalues -- 3.13190 3.13479 3.14089 3.16973 3.18134 Alpha virt. eigenvalues -- 3.20369 3.24000 3.26274 3.27207 3.27858 Alpha virt. eigenvalues -- 3.33868 3.34781 3.35129 3.38256 3.44918 Alpha virt. eigenvalues -- 3.48092 3.49361 3.50874 3.53650 3.55714 Alpha virt. eigenvalues -- 3.57916 3.60463 3.61233 3.64848 3.68306 Alpha virt. eigenvalues -- 3.85782 3.92634 4.04450 4.09641 4.13102 Alpha virt. eigenvalues -- 4.14682 4.15881 4.19944 4.21365 4.23892 Alpha virt. eigenvalues -- 4.24139 4.25520 4.27700 4.30576 4.36089 Alpha virt. eigenvalues -- 4.39219 4.44422 4.45681 4.48127 4.50813 Alpha virt. eigenvalues -- 4.51154 4.52474 4.54933 4.62720 4.72370 Alpha virt. eigenvalues -- 4.77411 4.80047 4.86083 4.99683 5.21892 Alpha virt. eigenvalues -- 5.50819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302149 -0.000008 0.000000 0.011015 -0.000217 0.000000 2 F -0.000008 9.090433 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107011 0.000012 0.000007 -0.000081 4 O 0.011015 -0.000000 0.000012 8.164452 0.290320 -0.000017 5 H -0.000217 0.000000 0.000007 0.290320 0.322270 0.000282 6 N 0.000000 0.000000 -0.000081 -0.000017 0.000282 6.713690 7 N 0.000018 -0.000000 -0.000029 -0.022637 0.058684 -0.064257 8 N -0.000007 0.000000 -0.003881 -0.003628 -0.006390 -0.075342 9 N -0.084036 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 0.000363 -0.000455 0.464978 12 C 0.000000 -0.000000 0.005250 -0.000259 0.000989 0.515562 13 C 0.000418 0.000000 0.001902 -0.044585 -0.007159 0.004640 14 C -0.000328 -0.000014 -0.003378 0.254832 -0.026282 -0.000292 15 C -0.001365 0.002941 -0.058950 -0.051251 -0.003246 -0.000062 16 C 0.001867 -0.040868 0.001467 0.001218 0.000666 -0.000000 17 C 0.000538 0.280293 0.000066 0.001022 -0.000006 0.000000 18 C -0.000002 -0.039542 0.002280 -0.000023 -0.000001 -0.000000 19 C -0.000028 0.003750 -0.039154 -0.000024 -0.000002 0.000001 20 C -0.000177 0.000052 0.261844 0.001189 0.000085 -0.000003 21 C -0.068679 0.000001 0.002137 -0.040533 0.006088 0.000003 22 C 0.317532 0.000001 0.000004 -0.003012 0.000024 -0.000000 23 C 0.289066 0.000000 0.000000 0.000360 -0.000002 0.000000 24 C -0.072310 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003676 0.000000 41 H -0.000008 -0.000122 0.000013 -0.003676 0.518261 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.502732 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019866 43 1 S 0.000055 2 F -0.000000 3 F 0.000283 4 O 0.000183 5 H 0.000084 6 N -0.000133 7 N 0.000230 8 N -0.041278 9 N -0.000003 10 N 0.000000 11 C 0.000115 12 C 0.000939 13 C 0.387544 14 C -0.041372 15 C 0.005162 16 C -0.000074 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000073 21 C -0.003791 22 C -0.000064 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000573 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019866 43 H 0.516343 Mulliken charges: 1 1 S 0.323522 2 F -0.296391 3 F -0.288534 4 O -0.570119 5 H 0.364220 6 N -0.494498 7 N -0.333446 8 N -0.264325 9 N -0.485441 10 N -0.493665 11 C 0.213379 12 C 0.272387 13 C -0.109455 14 C 0.314133 15 C -0.134904 16 C -0.147565 17 C 0.338846 18 C -0.175794 19 C -0.132839 20 C 0.341646 21 C -0.166157 22 C 0.094602 23 C -0.390941 24 C 0.259653 25 C 0.070892 26 C -0.156202 27 C -0.119627 28 C 0.051380 29 C -0.115014 30 C -0.145532 31 C 0.258487 32 H 0.174357 33 H 0.194491 34 H 0.172764 35 H 0.169669 36 H 0.201077 37 H 0.190297 38 H 0.143706 39 H 0.166928 40 H 0.167229 41 H 0.162440 42 H 0.179330 43 H 0.195017 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323522 2 F -0.296391 3 F -0.288534 4 O -0.205899 6 N -0.494498 7 N -0.333446 8 N -0.264325 9 N -0.485441 10 N -0.493665 11 C 0.387736 12 C 0.466878 13 C 0.264892 14 C 0.314133 15 C -0.134904 16 C 0.025198 17 C 0.338846 18 C -0.006125 19 C -0.132839 20 C 0.341646 21 C 0.034920 22 C 0.094602 23 C -0.200644 24 C 0.259653 25 C 0.070892 26 C -0.012496 27 C 0.047301 28 C 0.051380 29 C 0.052215 30 C 0.016908 31 C 0.258487 Electronic spatial extent (au): = 99994.1520 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2355 Y= -4.6081 Z= -2.8462 Tot= 6.3090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.1310 YY= -242.3764 ZZ= -288.1566 XY= 25.0238 XZ= 31.4703 YZ= -67.6821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.0904 YY= -13.1551 ZZ= -58.9353 XY= 25.0238 XZ= 31.4703 YZ= -67.6821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.6124 YYY= -4750.3177 ZZZ= -6078.1611 XYY= -175.8544 XXY= -1174.5787 XXZ= -1082.1550 XZZ= -117.4528 YZZ= -2846.2852 YYZ= -2055.2557 XYZ= 287.1959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7362.0763 YYYY= -70761.7075 ZZZZ= -112652.0429 XXXY= -6716.0314 XXXZ= -3810.6476 YYYX= -6616.9565 YYYZ= -36864.4803 ZZZX= -2015.4045 ZZZY= -56402.5907 XXYY= -10515.8206 XXZZ= -12202.1327 YYZZ= -38079.0472 XXYZ= -8193.4668 YYXZ= 916.7377 ZZXY= -113.6690 N-N= 2.862256409416D+03 E-N=-9.830655750271D+03 KE= 1.741416398947D+03 ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 14:11:56 2023. Job cpu time: 1 days 17 hours 55 minutes 57.3 seconds. Elapsed time: 0 days 10 hours 29 minutes 44.9 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 24 Scr= 1